(3S,5R)-1-(oxan-4-yl)-5-(pyridin-2-ylmethylcarbamoyl)piperidine-3-carboxylic acid

C18H25N3O4 — CID 56897235

IUPAC(3S,5R)-1-(oxan-4-yl)-5-(pyridin-2-ylmethylcarbamoyl)piperidine-3-carboxylic acid
SMILESO=C(O)[C@H]1C[C@@H](C(=O)NCc2ccccn2)CN(C2CCOCC2)C1
InChIInChI=1S/C18H25N3O4/c22-17(20-10-15-3-1-2-6-19-15)13-9-14(18(23)24)12-21(11-13)16-4-7-25-8-5-16/h1-3,6,13-14,16H,4-5,7-12H2,(H,20,22)(H,23,24)/t13-,14+/m1/s1
InChIKeyLMLQVYDVANGINL-KGLIPLIRSA-N
MW347.42 g/mol
LogP0.90
Rot. Bonds5

About (3S,5R)-1-(oxan-4-yl)-5-(pyridin-2-ylmethylcarbamoyl)piperidine-3-carboxylic acid

(3S,5R)-1-(oxan-4-yl)-5-(pyridin-2-ylmethylcarbamoyl)piperidine-3-carboxylic acid (PubChem CID 56897235) has the molecular formula C18H25N3O4 and a molecular weight of 347.42 g/mol. Its IUPAC name is (3S,5R)-1-(oxan-4-yl)-5-(pyridin-2-ylmethylcarbamoyl)piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,5R)-1-(oxan-4-yl)-5-(pyridin-2-ylmethylcarbamoyl)piperidine-3-carboxylic acid
PubChem CID56897235
Molecular FormulaC18H25N3O4
Molecular Weight347.42 g/mol
Exact Mass347.18
IUPAC Name(3S,5R)-1-(oxan-4-yl)-5-(pyridin-2-ylmethylcarbamoyl)piperidine-3-carboxylic acid
SMILESO=C(O)[C@H]1C[C@@H](C(=O)NCc2ccccn2)CN(C2CCOCC2)C1
InChIInChI=1S/C18H25N3O4/c22-17(20-10-15-3-1-2-6-19-15)13-9-14(18(23)24)12-21(11-13)16-4-7-25-8-5-16/h1-3,6,13-14,16H,4-5,7-12H2,(H,20,22)(H,23,24)/t13-,14+/m1/s1
InChIKeyLMLQVYDVANGINL-KGLIPLIRSA-N
XLogP0.90
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(3R,5S)-1-(cyclopropylmethyl)-5-(pyridin-2-ylmethylcarbamoyl)piperidine-3-carboxylic acid
CID 133114419
(3S,5S)-1-benzyl-5-(pyridin-2-ylmethylcarbamoyl)piperidine-3-carboxylic acid
CID 56875384
1-(oxan-4-yl)-5-oxo-N-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
CID 90567826
1-(oxan-4-yl)-N-(3-pyridin-2-ylpropyl)piperidine-4-carboxamide
CID 118760765
(3S,5R)-1-(1-benzofuran-2-ylmethyl)-5-(pyridin-2-ylmethylcarbamoyl)piperidine-3-carboxylic acid
CID 56901560
1-(1-cyclohexylpiperidin-4-yl)-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide
CID 26411415
N-(2-pyridin-2-ylethyl)oxane-4-carboxamide
CID 51073128
(3aS,7S,7aS)-2-cyclopentyl-N-(pyridin-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-7-carboxamide
CID 124781108
cis-(1R,3S)-3-(2-pyridin-2-ylethylcarbamoyl)cyclopentane-1-carboxylic acid
CID 74235631
1-(2-morpholin-4-ylphenyl)-5-oxo-N-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
CID 113189989
(1S)-N-(pyridin-2-ylmethyl)cyclohex-3-ene-1-carboxamide
CID 35511492
(3R)-1-[1-(2,2-difluoroethyl)piperidin-4-yl]-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide
CID 95556400

Frequently Asked Questions

What is the IUPAC name of (3S,5R)-1-(oxan-4-yl)-5-(pyridin-2-ylmethylcarbamoyl)piperidine-3-carboxylic acid?
The IUPAC name of (3S,5R)-1-(oxan-4-yl)-5-(pyridin-2-ylmethylcarbamoyl)piperidine-3-carboxylic acid (CID 56897235) is (3S,5R)-1-(oxan-4-yl)-5-(pyridin-2-ylmethylcarbamoyl)piperidine-3-carboxylic acid.
What is the SMILES notation for (3S,5R)-1-(oxan-4-yl)-5-(pyridin-2-ylmethylcarbamoyl)piperidine-3-carboxylic acid?
The canonical SMILES for (3S,5R)-1-(oxan-4-yl)-5-(pyridin-2-ylmethylcarbamoyl)piperidine-3-carboxylic acid is O=C(O)[C@H]1C[C@@H](C(=O)NCc2ccccn2)CN(C2CCOCC2)C1.
What is the InChIKey of (3S,5R)-1-(oxan-4-yl)-5-(pyridin-2-ylmethylcarbamoyl)piperidine-3-carboxylic acid?
The InChIKey is LMLQVYDVANGINL-KGLIPLIRSA-N. The full InChI is InChI=1S/C18H25N3O4/c22-17(20-10-15-3-1-2-6-19-15)13-9-14(18(23)24)12-21(11-13)16-4-7-25-8-5-16/h1-3,6,13-14,16H,4-5,7-12H2,(H,20,22)(H,23,24)/t13-,14+/m1/s1.
What are the key properties of (3S,5R)-1-(oxan-4-yl)-5-(pyridin-2-ylmethylcarbamoyl)piperidine-3-carboxylic acid?
(3S,5R)-1-(oxan-4-yl)-5-(pyridin-2-ylmethylcarbamoyl)piperidine-3-carboxylic acid has a molecular weight of 347.42 g/mol, XLogP of 0.90, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-1-(oxan-4-yl)-5-(pyridin-2-ylmethylcarbamoyl)piperidine-3-carboxylic acid is sourced from PubChem (CID 56897235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).