(2E)-4-(4-{2-[(tert-butoxycarbonyl)amino]ethyl}piperazin-1-yl)but-2-enoic acid

(2E)-4-(4-{2-[(tert-butoxycarbonyl)amino]ethyl}piperazin-1-yl)but-2-enoic acid

CAS: 1022150-13-5

Formula: C15H27N3O4

SMILES: CC(C)(C)OC(=O)NCCN1CCN(CC=CC(O)=O)CC1

IUPAC: (2E)-4-[4-(2-{[(tert-butoxy)carbonyl]amino}ethyl)piperazin-1-yl]but-2-enoic acid

InChI: InChI=1S/C15H27N3O4/c1-15(2,3)22-14(21)16-6-8-18-11-9-17(10-12-18)7-4-5-13(19)20/h4-5H,6-12H2,1-3H3,(H,16,21)(H,19,20)/b5-4+

Composition: C (57.49%), H (8.68%), N (13.41%), O (20.42%)

Molar Mass: 313.398

Atom Count: 49

Heavy Atom Count: 22

Properties

Properties

Common Names	N/A
Aromatic Ring Count	0
Asymmetric Atom Count	0
Exact Mass	313.200156361
Formal Charge	0
FSP3	0.73
Hetero Ring Count	1
Hydrogen Bond Acceptor Count	5
Hydrogen Bond Donor Count	2
InChIKey	XQTIHILHJPULOA-SNAWJCMRSA-N
Lipinski's Rule of Five	1
Molar Refractivity	85.34
Topological Polar Surface Area	82.11
Polarizability	32.89
Ring Count	1
Rotatable Bond Count	8

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