(3R)-3-cyano-3-pyridin-4-ylpropanoic acid

C9H8N2O2 — CID 94827088

IUPAC(3R)-3-cyano-3-pyridin-4-ylpropanoic acid
SMILESN#C[C@H](CC(=O)O)c1ccncc1
InChIInChI=1S/C9H8N2O2/c10-6-8(5-9(12)13)7-1-3-11-4-2-7/h1-4,8H,5H2,(H,12,13)/t8-/m0/s1
InChIKeyFHKHONVJCCFICQ-QMMMGPOBSA-N
MW176.17 g/mol
LogP1.16
Rot. Bonds3

About (3R)-3-cyano-3-pyridin-4-ylpropanoic acid

(3R)-3-cyano-3-pyridin-4-ylpropanoic acid (PubChem CID 94827088) has the molecular formula C9H8N2O2 and a molecular weight of 176.17 g/mol. Its IUPAC name is (3R)-3-cyano-3-pyridin-4-ylpropanoic acid.

Molecular Properties

Compound Name(3R)-3-cyano-3-pyridin-4-ylpropanoic acid
PubChem CID94827088
Molecular FormulaC9H8N2O2
Molecular Weight176.17 g/mol
Exact Mass176.06
IUPAC Name(3R)-3-cyano-3-pyridin-4-ylpropanoic acid
SMILESN#C[C@H](CC(=O)O)c1ccncc1
InChIInChI=1S/C9H8N2O2/c10-6-8(5-9(12)13)7-1-3-11-4-2-7/h1-4,8H,5H2,(H,12,13)/t8-/m0/s1
InChIKeyFHKHONVJCCFICQ-QMMMGPOBSA-N
XLogP1.16
TPSA73.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.17
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-cyano-N-(2-methoxyethyl)-3-pyridin-4-ylpropanamide
CID 112515463
3-cyano-3-phenyl-N,N-di(propan-2-yl)propanamide;3-cyano-3-phenylpropanoic acid
CID 159488647
3-(2-bromophenyl)-3-cyanopropanoic acid
CID 82298706
3-(dimethylamino)-3-pyridin-4-ylpropanoic acid
CID 82125760
potassium (3S)-3-cyano-3-phenylpropanoate
CID 44817960
3-methyl-5-oxo-5-(1-pyridin-4-ylethylamino)pentanoic acid
CID 62966418
benzyl N-[cyano(pyridin-4-yl)methyl]carbamate
CID 133060919
2-phenyl-3-(1-pyridin-4-ylethylamino)propanenitrile
CID 64536611
3-(2-bromo-4-methylphenyl)-3-cyanopropanoic acid
CID 82305003
3-(cyclopropylamino)-3-pyridin-4-ylpropanoic acid
CID 83820030
bis(2-cyanoacetic acid);4-pyridin-4-ylpyridine
CID 139075598
3-(6-oxopyrimidin-1-yl)-2-phenylpropanenitrile
CID 64536564

Frequently Asked Questions

What is the IUPAC name of (3R)-3-cyano-3-pyridin-4-ylpropanoic acid?
The IUPAC name of (3R)-3-cyano-3-pyridin-4-ylpropanoic acid (CID 94827088) is (3R)-3-cyano-3-pyridin-4-ylpropanoic acid.
What is the SMILES notation for (3R)-3-cyano-3-pyridin-4-ylpropanoic acid?
The canonical SMILES for (3R)-3-cyano-3-pyridin-4-ylpropanoic acid is N#C[C@H](CC(=O)O)c1ccncc1.
What is the InChIKey of (3R)-3-cyano-3-pyridin-4-ylpropanoic acid?
The InChIKey is FHKHONVJCCFICQ-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H8N2O2/c10-6-8(5-9(12)13)7-1-3-11-4-2-7/h1-4,8H,5H2,(H,12,13)/t8-/m0/s1.
What are the key properties of (3R)-3-cyano-3-pyridin-4-ylpropanoic acid?
(3R)-3-cyano-3-pyridin-4-ylpropanoic acid has a molecular weight of 176.17 g/mol, XLogP of 1.16, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-cyano-3-pyridin-4-ylpropanoic acid is sourced from PubChem (CID 94827088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).