2-[(3S)-3-(pyridin-2-ylmethoxy)pyrrolidin-1-yl]-5-(trifluoromethyl)benzoic acid

2-[(3S)-3-(pyridin-2-ylmethoxy)pyrrolidin-1-yl]-5-(trifluoromethyl)benzoic acid

CAS: 1515856-92-4

Formula: C18H17F3N2O3

SMILES: OC(=O)C1=CC(=CC=C1N1CC[C@@H](C1)OCC1=NC=CC=C1)C(F)(F)F

IUPAC: 2-[(3S)-3-[(pyridin-2-yl)methoxy]pyrrolidin-1-yl]-5-(trifluoromethyl)benzoic acid

InChI: InChI=1S/C18H17F3N2O3/c19-18(20,21)12-4-5-16(15(9-12)17(24)25)23-8-6-14(10-23)26-11-13-3-1-2-7-22-13/h1-5,7,9,14H,6,8,10-11H2,(H,24,25)/t14-/m0/s1

Composition: C (59.02%), H (4.68%), F (15.56%), N (7.65%), O (13.10%)

Molar Mass: 366.34

Atom Count: 43

Heavy Atom Count: 26

Properties

Properties

Common Names	N/A
Aromatic Ring Count	2
Asymmetric Atom Count	1
Exact Mass	366.119126904
Formal Charge	0
FSP3	0.33
Hetero Ring Count	2
Hydrogen Bond Acceptor Count	5
Hydrogen Bond Donor Count	1
InChIKey	NBGRERFNOKZQLO-AWEZNQCLSA-N
Lipinski's Rule of Five	1
Molar Refractivity	89.26
Topological Polar Surface Area	62.66
Polarizability	32.82
Ring Count	3
Rotatable Bond Count	6

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95.09%	<7 Days	1515856-92-4		$30.86-$654.50$30.86$65.45$121.55$420.75$654.50

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98%	<4 Days	1515856-92-4		$36.69-$436.47$36.69$46.63$83.32$155.94$282.06$436.47