(2S)-1-benzyl-N-[(1S)-1-cyanoethyl]piperidine-2-carboxamide

C16H21N3O — CID 124607982

IUPAC(2S)-1-benzyl-N-[(1S)-1-cyanoethyl]piperidine-2-carboxamide
SMILESC[C@@H](C#N)NC(=O)[C@@H]1CCCCN1Cc1ccccc1
InChIInChI=1S/C16H21N3O/c1-13(11-17)18-16(20)15-9-5-6-10-19(15)12-14-7-3-2-4-8-14/h2-4,7-8,13,15H,5-6,9-10,12H2,1H3,(H,18,20)/t13-,15-/m0/s1
InChIKeyYVTODHQTIJUYEM-ZFWWWQNUSA-N
MW271.36 g/mol
LogP2.07
Rot. Bonds4

About (2S)-1-benzyl-N-[(1S)-1-cyanoethyl]piperidine-2-carboxamide

(2S)-1-benzyl-N-[(1S)-1-cyanoethyl]piperidine-2-carboxamide (PubChem CID 124607982) has the molecular formula C16H21N3O and a molecular weight of 271.36 g/mol. Its IUPAC name is (2S)-1-benzyl-N-[(1S)-1-cyanoethyl]piperidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-benzyl-N-[(1S)-1-cyanoethyl]piperidine-2-carboxamide
PubChem CID124607982
Molecular FormulaC16H21N3O
Molecular Weight271.36 g/mol
Exact Mass271.17
IUPAC Name(2S)-1-benzyl-N-[(1S)-1-cyanoethyl]piperidine-2-carboxamide
SMILESC[C@@H](C#N)NC(=O)[C@@H]1CCCCN1Cc1ccccc1
InChIInChI=1S/C16H21N3O/c1-13(11-17)18-16(20)15-9-5-6-10-19(15)12-14-7-3-2-4-8-14/h2-4,7-8,13,15H,5-6,9-10,12H2,1H3,(H,18,20)/t13-,15-/m0/s1
InChIKeyYVTODHQTIJUYEM-ZFWWWQNUSA-N
XLogP2.07
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-benzyl-N-(1-hydroxypropan-2-yl)pyrrolidine-2-carboxamide
CID 110904280
methyl 1-benzylpiperidine-2-carboxylate
CID 10443988
(2R)-1-benzyl-N-[(1R)-1-(4-methoxyphenyl)ethyl]pyrrolidine-2-carboxamide
CID 35528693
(2R)-1-benzyl-N-[(1S)-1-(5-methylthiophen-2-yl)ethyl]pyrrolidine-2-carboxamide
CID 97006888
N-[1-(1-benzylpyrrolidin-3-yl)ethyl]-1-ethylpiperidine-2-carboxamide
CID 154801347
1-benzyl-N-[2-(methylamino)propyl]pyrrolidine-2-carboxamide;dihydrochloride
CID 120829939
1-benzyl-N-[3-(methylamino)propyl]piperidine-2-carboxamide;dihydrochloride
CID 119433038
1-benzyl-N-[2-[(1-benzylpyrrolidine-2-carbonyl)amino]-2-cyclopropylethyl]pyrrolidine-2-carboxamide
CID 60615305
(E)-2-[(1-benzylpyrrolidine-2-carbonyl)amino]hex-4-enoic acid
CID 120694302
(2S)-2-[[(2S)-1-benzylpyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoic acid
CID 118773170
methyl 1-benzylpyrrolidine-2-carboxylate
CID 562947
(2S)-1-benzyl-N-(thian-4-yl)piperidine-2-carboxamide
CID 97215907

Frequently Asked Questions

What is the IUPAC name of (2S)-1-benzyl-N-[(1S)-1-cyanoethyl]piperidine-2-carboxamide?
The IUPAC name of (2S)-1-benzyl-N-[(1S)-1-cyanoethyl]piperidine-2-carboxamide (CID 124607982) is (2S)-1-benzyl-N-[(1S)-1-cyanoethyl]piperidine-2-carboxamide.
What is the SMILES notation for (2S)-1-benzyl-N-[(1S)-1-cyanoethyl]piperidine-2-carboxamide?
The canonical SMILES for (2S)-1-benzyl-N-[(1S)-1-cyanoethyl]piperidine-2-carboxamide is C[C@@H](C#N)NC(=O)[C@@H]1CCCCN1Cc1ccccc1.
What is the InChIKey of (2S)-1-benzyl-N-[(1S)-1-cyanoethyl]piperidine-2-carboxamide?
The InChIKey is YVTODHQTIJUYEM-ZFWWWQNUSA-N. The full InChI is InChI=1S/C16H21N3O/c1-13(11-17)18-16(20)15-9-5-6-10-19(15)12-14-7-3-2-4-8-14/h2-4,7-8,13,15H,5-6,9-10,12H2,1H3,(H,18,20)/t13-,15-/m0/s1.
What are the key properties of (2S)-1-benzyl-N-[(1S)-1-cyanoethyl]piperidine-2-carboxamide?
(2S)-1-benzyl-N-[(1S)-1-cyanoethyl]piperidine-2-carboxamide has a molecular weight of 271.36 g/mol, XLogP of 2.07, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-benzyl-N-[(1S)-1-cyanoethyl]piperidine-2-carboxamide is sourced from PubChem (CID 124607982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).