benzyl 4-[(2S)-2-benzamido-3-(cyanomethylamino)-3-oxopropyl]piperidine-1-carboxylate

C25H28N4O4 — CID 87849613

IUPACbenzyl 4-[(2S)-2-benzamido-3-(cyanomethylamino)-3-oxopropyl]piperidine-1-carboxylate
SMILESN#CCNC(=O)[C@H](CC1CCN(C(=O)OCc2ccccc2)CC1)NC(=O)c1ccccc1
InChIInChI=1S/C25H28N4O4/c26-13-14-27-24(31)22(28-23(30)21-9-5-2-6-10-21)17-19-11-15-29(16-12-19)25(32)33-18-20-7-3-1-4-8-20/h1-10,19,22H,11-12,14-18H2,(H,27,31)(H,28,30)/t22-/m0/s1
InChIKeyNKHZSOVBXMSKSS-QFIPXVFZSA-N
MW448.52 g/mol
LogP2.86
Rot. Bonds8

About benzyl 4-[(2S)-2-benzamido-3-(cyanomethylamino)-3-oxopropyl]piperidine-1-carboxylate

benzyl 4-[(2S)-2-benzamido-3-(cyanomethylamino)-3-oxopropyl]piperidine-1-carboxylate (PubChem CID 87849613) has the molecular formula C25H28N4O4 and a molecular weight of 448.52 g/mol. Its IUPAC name is benzyl 4-[(2S)-2-benzamido-3-(cyanomethylamino)-3-oxopropyl]piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[(2S)-2-benzamido-3-(cyanomethylamino)-3-oxopropyl]piperidine-1-carboxylate
PubChem CID87849613
Molecular FormulaC25H28N4O4
Molecular Weight448.52 g/mol
Exact Mass448.21
IUPAC Namebenzyl 4-[(2S)-2-benzamido-3-(cyanomethylamino)-3-oxopropyl]piperidine-1-carboxylate
SMILESN#CCNC(=O)[C@H](CC1CCN(C(=O)OCc2ccccc2)CC1)NC(=O)c1ccccc1
InChIInChI=1S/C25H28N4O4/c26-13-14-27-24(31)22(28-23(30)21-9-5-2-6-10-21)17-19-11-15-29(16-12-19)25(32)33-18-20-7-3-1-4-8-20/h1-10,19,22H,11-12,14-18H2,(H,27,31)(H,28,30)/t22-/m0/s1
InChIKeyNKHZSOVBXMSKSS-QFIPXVFZSA-N
XLogP2.86
TPSA111.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.52
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}

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Related Compounds

N-[(2S)-3-(1-acetylpiperidin-4-yl)-1-(cyanomethylamino)-1-oxopropan-2-yl]benzamide
CID 23383113
benzyl 4-[(2R)-2-amino-3-methoxy-3-oxopropyl]piperidine-1-carboxylate
CID 155904176
N-[(2S)-1-(cyanomethylamino)-3-cyclohexyl-1-oxopropan-2-yl]-4-methoxybenzamide
CID 87849661
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-phenylmethoxycarbonylpiperidin-4-yl)propanoic acid
CID 45073913
N-[(2S)-1-(cyanomethylamino)-3-cyclohexyl-1-oxopropan-2-yl]pyridine-4-carboxamide
CID 87849842
benzyl 4-[[[3-(propan-2-ylcarbamoyl)phenyl]methylamino]methyl]piperidine-1-carboxylate
CID 166210972
benzyl 4-[(propan-2-ylamino)methyl]piperidine-1-carboxylate
CID 66569243
N-[1-(cyanomethylamino)-3-cyclohexyl-1-oxopropan-2-yl]-3,4-dimethoxybenzamide
CID 18421765
benzyl 4-(diethoxymethyl)piperidine-1-carboxylate
CID 170639553
benzyl 4-[2-hydroxy-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]propyl]piperidine-1-carboxylate
CID 177321170
benzyl 4-(3-oxo-3-phenylpropyl)piperidine-1-carboxylate
CID 18187454
N-[1-(cyanomethylamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]benzamide
CID 87926791

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[(2S)-2-benzamido-3-(cyanomethylamino)-3-oxopropyl]piperidine-1-carboxylate?
The IUPAC name of benzyl 4-[(2S)-2-benzamido-3-(cyanomethylamino)-3-oxopropyl]piperidine-1-carboxylate (CID 87849613) is benzyl 4-[(2S)-2-benzamido-3-(cyanomethylamino)-3-oxopropyl]piperidine-1-carboxylate.
What is the SMILES notation for benzyl 4-[(2S)-2-benzamido-3-(cyanomethylamino)-3-oxopropyl]piperidine-1-carboxylate?
The canonical SMILES for benzyl 4-[(2S)-2-benzamido-3-(cyanomethylamino)-3-oxopropyl]piperidine-1-carboxylate is N#CCNC(=O)[C@H](CC1CCN(C(=O)OCc2ccccc2)CC1)NC(=O)c1ccccc1.
What is the InChIKey of benzyl 4-[(2S)-2-benzamido-3-(cyanomethylamino)-3-oxopropyl]piperidine-1-carboxylate?
The InChIKey is NKHZSOVBXMSKSS-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H28N4O4/c26-13-14-27-24(31)22(28-23(30)21-9-5-2-6-10-21)17-19-11-15-29(16-12-19)25(32)33-18-20-7-3-1-4-8-20/h1-10,19,22H,11-12,14-18H2,(H,27,31)(H,28,30)/t22-/m0/s1.
What are the key properties of benzyl 4-[(2S)-2-benzamido-3-(cyanomethylamino)-3-oxopropyl]piperidine-1-carboxylate?
benzyl 4-[(2S)-2-benzamido-3-(cyanomethylamino)-3-oxopropyl]piperidine-1-carboxylate has a molecular weight of 448.52 g/mol, XLogP of 2.86, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[(2S)-2-benzamido-3-(cyanomethylamino)-3-oxopropyl]piperidine-1-carboxylate is sourced from PubChem (CID 87849613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).