benzyl 3-phenyl-3-[[(2S)-piperazin-2-yl]methylamino]propanoate

C21H27N3O2 — CID 155097830

IUPACbenzyl 3-phenyl-3-[[(2S)-piperazin-2-yl]methylamino]propanoate
SMILESO=C(CC(NC[C@@H]1CNCCN1)c1ccccc1)OCc1ccccc1
InChIInChI=1S/C21H27N3O2/c25-21(26-16-17-7-3-1-4-8-17)13-20(18-9-5-2-6-10-18)24-15-19-14-22-11-12-23-19/h1-10,19-20,22-24H,11-16H2/t19-,20?/m0/s1
InChIKeyRYMZSLTZTPLFMS-XJDOXCRVSA-N
MW353.47 g/mol
LogP2.01
Rot. Bonds8

About benzyl 3-phenyl-3-[[(2S)-piperazin-2-yl]methylamino]propanoate

benzyl 3-phenyl-3-[[(2S)-piperazin-2-yl]methylamino]propanoate (PubChem CID 155097830) has the molecular formula C21H27N3O2 and a molecular weight of 353.47 g/mol. Its IUPAC name is benzyl 3-phenyl-3-[[(2S)-piperazin-2-yl]methylamino]propanoate.

Molecular Properties

Compound Namebenzyl 3-phenyl-3-[[(2S)-piperazin-2-yl]methylamino]propanoate
PubChem CID155097830
Molecular FormulaC21H27N3O2
Molecular Weight353.47 g/mol
Exact Mass353.21
IUPAC Namebenzyl 3-phenyl-3-[[(2S)-piperazin-2-yl]methylamino]propanoate
SMILESO=C(CC(NC[C@@H]1CNCCN1)c1ccccc1)OCc1ccccc1
InChIInChI=1S/C21H27N3O2/c25-21(26-16-17-7-3-1-4-8-17)13-20(18-9-5-2-6-10-18)24-15-19-14-22-11-12-23-19/h1-10,19-20,22-24H,11-16H2/t19-,20?/m0/s1
InChIKeyRYMZSLTZTPLFMS-XJDOXCRVSA-N
XLogP2.01
TPSA62.39 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.47
LogP ≤ 52.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl (3R)-3-(benzylamino)-3-phenylpropanoate
CID 101135571
2-phenyl-N-(piperazin-2-ylmethyl)acetamide
CID 151558064
[(1R,2R)-4-oxo-1,2-diphenyl-4-phenylmethoxybutyl]azanium chloride
CID 11257534
benzyl 3-hydroxy-3-phenylpropanoate
CID 15466820
methyl (3R)-3-phenyl-3-(phenylmethoxycarbonylamino)propanoate
CID 11833969
benzyl (3S)-3-[(2-chlorobenzoyl)amino]-3-phenylpropanoate
CID 7198296
benzyl (3S)-5-amino-5-oxo-3-phenylpentanoate
CID 2250347
(2S)-2-phenyl-2-(pyrrolidin-2-ylmethylamino)ethanol
CID 107862197
benzyl 3-[(2S)-pyrrolidin-2-yl]propanoate
CID 58375773
benzyl (3R)-3-(ethylamino)butanoate
CID 59005233
benzyl 2-(piperidin-4-ylamino)acetate
CID 19853378
N-benzyl-1-(1,4,7,10-tetrazacyclotridec-5-yl)methanamine
CID 46191915

Frequently Asked Questions

What is the IUPAC name of benzyl 3-phenyl-3-[[(2S)-piperazin-2-yl]methylamino]propanoate?
The IUPAC name of benzyl 3-phenyl-3-[[(2S)-piperazin-2-yl]methylamino]propanoate (CID 155097830) is benzyl 3-phenyl-3-[[(2S)-piperazin-2-yl]methylamino]propanoate.
What is the SMILES notation for benzyl 3-phenyl-3-[[(2S)-piperazin-2-yl]methylamino]propanoate?
The canonical SMILES for benzyl 3-phenyl-3-[[(2S)-piperazin-2-yl]methylamino]propanoate is O=C(CC(NC[C@@H]1CNCCN1)c1ccccc1)OCc1ccccc1.
What is the InChIKey of benzyl 3-phenyl-3-[[(2S)-piperazin-2-yl]methylamino]propanoate?
The InChIKey is RYMZSLTZTPLFMS-XJDOXCRVSA-N. The full InChI is InChI=1S/C21H27N3O2/c25-21(26-16-17-7-3-1-4-8-17)13-20(18-9-5-2-6-10-18)24-15-19-14-22-11-12-23-19/h1-10,19-20,22-24H,11-16H2/t19-,20?/m0/s1.
What are the key properties of benzyl 3-phenyl-3-[[(2S)-piperazin-2-yl]methylamino]propanoate?
benzyl 3-phenyl-3-[[(2S)-piperazin-2-yl]methylamino]propanoate has a molecular weight of 353.47 g/mol, XLogP of 2.01, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-phenyl-3-[[(2S)-piperazin-2-yl]methylamino]propanoate is sourced from PubChem (CID 155097830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).