(3S,5S)-1-benzyl-5-(pyridin-2-ylmethylcarbamoyl)piperidine-3-carboxylic acid

C20H23N3O3 — CID 56875384

IUPAC(3S,5S)-1-benzyl-5-(pyridin-2-ylmethylcarbamoyl)piperidine-3-carboxylic acid
SMILESO=C(O)[C@H]1C[C@H](C(=O)NCc2ccccn2)CN(Cc2ccccc2)C1
InChIInChI=1S/C20H23N3O3/c24-19(22-11-18-8-4-5-9-21-18)16-10-17(20(25)26)14-23(13-16)12-15-6-2-1-3-7-15/h1-9,16-17H,10-14H2,(H,22,24)(H,25,26)/t16-,17-/m0/s1
InChIKeyNDPTYVTVKOUNRK-IRXDYDNUSA-N
MW353.42 g/mol
LogP1.92
Rot. Bonds6

About (3S,5S)-1-benzyl-5-(pyridin-2-ylmethylcarbamoyl)piperidine-3-carboxylic acid

(3S,5S)-1-benzyl-5-(pyridin-2-ylmethylcarbamoyl)piperidine-3-carboxylic acid (PubChem CID 56875384) has the molecular formula C20H23N3O3 and a molecular weight of 353.42 g/mol. Its IUPAC name is (3S,5S)-1-benzyl-5-(pyridin-2-ylmethylcarbamoyl)piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,5S)-1-benzyl-5-(pyridin-2-ylmethylcarbamoyl)piperidine-3-carboxylic acid
PubChem CID56875384
Molecular FormulaC20H23N3O3
Molecular Weight353.42 g/mol
Exact Mass353.17
IUPAC Name(3S,5S)-1-benzyl-5-(pyridin-2-ylmethylcarbamoyl)piperidine-3-carboxylic acid
SMILESO=C(O)[C@H]1C[C@H](C(=O)NCc2ccccn2)CN(Cc2ccccc2)C1
InChIInChI=1S/C20H23N3O3/c24-19(22-11-18-8-4-5-9-21-18)16-10-17(20(25)26)14-23(13-16)12-15-6-2-1-3-7-15/h1-9,16-17H,10-14H2,(H,22,24)(H,25,26)/t16-,17-/m0/s1
InChIKeyNDPTYVTVKOUNRK-IRXDYDNUSA-N
XLogP1.92
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3R,5S)-1-(cyclopropylmethyl)-5-(pyridin-2-ylmethylcarbamoyl)piperidine-3-carboxylic acid
CID 133114419
(3S,5R)-1-(1-benzofuran-2-ylmethyl)-5-(pyridin-2-ylmethylcarbamoyl)piperidine-3-carboxylic acid
CID 56901560
(3S,5R)-1-(oxan-4-yl)-5-(pyridin-2-ylmethylcarbamoyl)piperidine-3-carboxylic acid
CID 56897235
(3R,4R)-1-benzyl-3-N,4-N-bis(pyridin-2-ylmethyl)pyrrolidine-3,4-diamine
CID 132523646
2-(4-benzylpiperazin-1-yl)-N-(pyridin-2-ylmethyl)acetamide
CID 46488455
1-(3-phenylpropanoyl)-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide
CID 46411181
4-[(4-benzylpiperazin-1-yl)methyl]-N-(pyridin-2-ylmethyl)benzamide
CID 46055500
cis-(1R,3S)-3-(2-pyridin-2-ylethylcarbamoyl)cyclopentane-1-carboxylic acid
CID 74235631
N-benzyl-N'-(pyridin-2-ylmethyl)oxamide
CID 3109924
(3R)-1-[1-[(4-methylphenyl)methyl]piperidin-4-yl]-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide
CID 96580415
(1S)-N-(pyridin-2-ylmethyl)cyclohex-3-ene-1-carboxamide
CID 35511492
N-(pyridin-2-ylmethyl)-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]piperidine-3-carboxamide
CID 56873982

Frequently Asked Questions

What is the IUPAC name of (3S,5S)-1-benzyl-5-(pyridin-2-ylmethylcarbamoyl)piperidine-3-carboxylic acid?
The IUPAC name of (3S,5S)-1-benzyl-5-(pyridin-2-ylmethylcarbamoyl)piperidine-3-carboxylic acid (CID 56875384) is (3S,5S)-1-benzyl-5-(pyridin-2-ylmethylcarbamoyl)piperidine-3-carboxylic acid.
What is the SMILES notation for (3S,5S)-1-benzyl-5-(pyridin-2-ylmethylcarbamoyl)piperidine-3-carboxylic acid?
The canonical SMILES for (3S,5S)-1-benzyl-5-(pyridin-2-ylmethylcarbamoyl)piperidine-3-carboxylic acid is O=C(O)[C@H]1C[C@H](C(=O)NCc2ccccn2)CN(Cc2ccccc2)C1.
What is the InChIKey of (3S,5S)-1-benzyl-5-(pyridin-2-ylmethylcarbamoyl)piperidine-3-carboxylic acid?
The InChIKey is NDPTYVTVKOUNRK-IRXDYDNUSA-N. The full InChI is InChI=1S/C20H23N3O3/c24-19(22-11-18-8-4-5-9-21-18)16-10-17(20(25)26)14-23(13-16)12-15-6-2-1-3-7-15/h1-9,16-17H,10-14H2,(H,22,24)(H,25,26)/t16-,17-/m0/s1.
What are the key properties of (3S,5S)-1-benzyl-5-(pyridin-2-ylmethylcarbamoyl)piperidine-3-carboxylic acid?
(3S,5S)-1-benzyl-5-(pyridin-2-ylmethylcarbamoyl)piperidine-3-carboxylic acid has a molecular weight of 353.42 g/mol, XLogP of 1.92, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S)-1-benzyl-5-(pyridin-2-ylmethylcarbamoyl)piperidine-3-carboxylic acid is sourced from PubChem (CID 56875384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).