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

C17H23N3O3 — CID 133114419

IUPAC(3R,5S)-1-(cyclopropylmethyl)-5-(pyridin-2-ylmethylcarbamoyl)piperidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@H](C(=O)NCc2ccccn2)CN(CC2CC2)C1
InChIInChI=1S/C17H23N3O3/c21-16(19-8-15-3-1-2-6-18-15)13-7-14(17(22)23)11-20(10-13)9-12-4-5-12/h1-3,6,12-14H,4-5,7-11H2,(H,19,21)(H,22,23)/t13-,14+/m0/s1
InChIKeyBDEFXPQQDKRFIB-UONOGXRCSA-N
MW317.39 g/mol
LogP1.13
Rot. Bonds6

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

(3R,5S)-1-(cyclopropylmethyl)-5-(pyridin-2-ylmethylcarbamoyl)piperidine-3-carboxylic acid (PubChem CID 133114419) has the molecular formula C17H23N3O3 and a molecular weight of 317.39 g/mol. Its IUPAC name is (3R,5S)-1-(cyclopropylmethyl)-5-(pyridin-2-ylmethylcarbamoyl)piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,5S)-1-(cyclopropylmethyl)-5-(pyridin-2-ylmethylcarbamoyl)piperidine-3-carboxylic acid
PubChem CID133114419
Molecular FormulaC17H23N3O3
Molecular Weight317.39 g/mol
Exact Mass317.17
IUPAC Name(3R,5S)-1-(cyclopropylmethyl)-5-(pyridin-2-ylmethylcarbamoyl)piperidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@H](C(=O)NCc2ccccn2)CN(CC2CC2)C1
InChIInChI=1S/C17H23N3O3/c21-16(19-8-15-3-1-2-6-18-15)13-7-14(17(22)23)11-20(10-13)9-12-4-5-12/h1-3,6,12-14H,4-5,7-11H2,(H,19,21)(H,22,23)/t13-,14+/m0/s1
InChIKeyBDEFXPQQDKRFIB-UONOGXRCSA-N
XLogP1.13
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3S,5S)-1-benzyl-5-(pyridin-2-ylmethylcarbamoyl)piperidine-3-carboxylic acid
CID 56875384
(3S,5R)-1-(oxan-4-yl)-5-(pyridin-2-ylmethylcarbamoyl)piperidine-3-carboxylic acid
CID 56897235
(3S,5R)-1-(1-benzofuran-2-ylmethyl)-5-(pyridin-2-ylmethylcarbamoyl)piperidine-3-carboxylic acid
CID 56901560
cis-(1R,3S)-3-(2-pyridin-2-ylethylcarbamoyl)cyclopentane-1-carboxylic acid
CID 74235631
(1S)-N-(pyridin-2-ylmethyl)cyclohex-3-ene-1-carboxamide
CID 35511492
4-N-cyclopropyl-1-N-(pyridin-2-ylmethyl)cyclohexane-1,4-dicarboxamide
CID 109144683
1-(pyridin-2-ylmethylcarbamoyl)piperidine-4-carboxylic acid
CID 43318535
(2R,3S)-3-(pyridin-2-ylmethylcarbamoyl)bicyclo[2.2.2]octane-2-carboxylic acid
CID 40635560
N-(pyridin-2-ylmethyl)piperidine-4-carboxamide;hydrochloride
CID 56832240
1-[1-(cyclohex-3-en-1-ylmethyl)piperidin-4-yl]-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide
CID 45253215
1-[1-[[(1R)-cyclohex-3-en-1-yl]methyl]piperidin-4-yl]-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide
CID 29188826
1-(3-phenylpropanoyl)-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide
CID 46411181

Frequently Asked Questions

What is the IUPAC name of (3R,5S)-1-(cyclopropylmethyl)-5-(pyridin-2-ylmethylcarbamoyl)piperidine-3-carboxylic acid?
The IUPAC name of (3R,5S)-1-(cyclopropylmethyl)-5-(pyridin-2-ylmethylcarbamoyl)piperidine-3-carboxylic acid (CID 133114419) is (3R,5S)-1-(cyclopropylmethyl)-5-(pyridin-2-ylmethylcarbamoyl)piperidine-3-carboxylic acid.
What is the SMILES notation for (3R,5S)-1-(cyclopropylmethyl)-5-(pyridin-2-ylmethylcarbamoyl)piperidine-3-carboxylic acid?
The canonical SMILES for (3R,5S)-1-(cyclopropylmethyl)-5-(pyridin-2-ylmethylcarbamoyl)piperidine-3-carboxylic acid is O=C(O)[C@@H]1C[C@H](C(=O)NCc2ccccn2)CN(CC2CC2)C1.
What is the InChIKey of (3R,5S)-1-(cyclopropylmethyl)-5-(pyridin-2-ylmethylcarbamoyl)piperidine-3-carboxylic acid?
The InChIKey is BDEFXPQQDKRFIB-UONOGXRCSA-N. The full InChI is InChI=1S/C17H23N3O3/c21-16(19-8-15-3-1-2-6-18-15)13-7-14(17(22)23)11-20(10-13)9-12-4-5-12/h1-3,6,12-14H,4-5,7-11H2,(H,19,21)(H,22,23)/t13-,14+/m0/s1.
What are the key properties of (3R,5S)-1-(cyclopropylmethyl)-5-(pyridin-2-ylmethylcarbamoyl)piperidine-3-carboxylic acid?
(3R,5S)-1-(cyclopropylmethyl)-5-(pyridin-2-ylmethylcarbamoyl)piperidine-3-carboxylic acid has a molecular weight of 317.39 g/mol, XLogP of 1.13, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-1-(cyclopropylmethyl)-5-(pyridin-2-ylmethylcarbamoyl)piperidine-3-carboxylic acid is sourced from PubChem (CID 133114419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).