ethyl 3-{3-[(tert-butoxycarbonyl)amino]-4-chlorophenyl}propanoate

ethyl 3-{3-[(tert-butoxycarbonyl)amino]-4-chlorophenyl}propanoate

CAS: 1258595-00-4

Formula: C16H22ClNO4

SMILES: CCOC(=O)CCC1=CC=C(Cl)C(NC(=O)OC(C)(C)C)=C1

IUPAC: ethyl 3-(3-{[(tert-butoxy)carbonyl]amino}-4-chlorophenyl)propanoate

InChI: InChI=1S/C16H22ClNO4/c1-5-21-14(19)9-7-11-6-8-12(17)13(10-11)18-15(20)22-16(2,3)4/h6,8,10H,5,7,9H2,1-4H3,(H,18,20)

Composition: C (58.63%), H (6.76%), Cl (10.81%), N (4.27%), O (19.52%)

Molar Mass: 327.81

Atom Count: 44

Heavy Atom Count: 22

Properties

Properties

Common Names	N/A
Aromatic Ring Count	1
Asymmetric Atom Count	0
Exact Mass	327.1237359
Formal Charge	0
FSP3	0.5
Hetero Ring Count	0
Hydrogen Bond Acceptor Count	3
Hydrogen Bond Donor Count	1
InChIKey	NIDKCCJZUOZEQN-UHFFFAOYSA-N
Lipinski's Rule of Five	1
Molar Refractivity	86.58
Topological Polar Surface Area	64.63
Polarizability	33.32
Ring Count	1
Rotatable Bond Count	8

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