cis-(1S,2R)-2-(pyridin-4-ylmethyl)cyclohexane-1-carboxylic acid

C13H17NO2 — CID 57247235

IUPACcis-(1S,2R)-2-(pyridin-4-ylmethyl)cyclohexane-1-carboxylic acid
SMILESO=C(O)[C@H]1CCCC[C@@H]1Cc1ccncc1
InChIInChI=1S/C13H17NO2/c15-13(16)12-4-2-1-3-11(12)9-10-5-7-14-8-6-10/h5-8,11-12H,1-4,9H2,(H,15,16)/t11-,12+/m1/s1
InChIKeyCRZVPXUMQYHECZ-NEPJUHHUSA-N
MW219.28 g/mol
LogP2.52
Rot. Bonds3

About cis-(1S,2R)-2-(pyridin-4-ylmethyl)cyclohexane-1-carboxylic acid

cis-(1S,2R)-2-(pyridin-4-ylmethyl)cyclohexane-1-carboxylic acid (PubChem CID 57247235) has the molecular formula C13H17NO2 and a molecular weight of 219.28 g/mol. Its IUPAC name is cis-(1S,2R)-2-(pyridin-4-ylmethyl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1S,2R)-2-(pyridin-4-ylmethyl)cyclohexane-1-carboxylic acid
PubChem CID57247235
Molecular FormulaC13H17NO2
Molecular Weight219.28 g/mol
Exact Mass219.13
IUPAC Namecis-(1S,2R)-2-(pyridin-4-ylmethyl)cyclohexane-1-carboxylic acid
SMILESO=C(O)[C@H]1CCCC[C@@H]1Cc1ccncc1
InChIInChI=1S/C13H17NO2/c15-13(16)12-4-2-1-3-11(12)9-10-5-7-14-8-6-10/h5-8,11-12H,1-4,9H2,(H,15,16)/t11-,12+/m1/s1
InChIKeyCRZVPXUMQYHECZ-NEPJUHHUSA-N
XLogP2.52
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.28
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

cis-(1R,2S)-2-benzylcyclohexane-1-carboxylic acid
CID 71363465
2-[(4-ethylphenyl)methyl]cycloheptane-1-carboxylic acid
CID 81009224
2-[(3,5-dimethylphenyl)methyl]cycloheptane-1-carboxylic acid
CID 81009445
cis-(1R,2S)-2-[(4-hydroxy-3,5-diiodophenyl)methyl]cyclohexane-1-carboxylic acid
CID 76964833
cis-(1S,2R)-2-(2-pyridin-4-ylethylcarbamoyl)cyclohexane-1-carboxylic acid
CID 713934
2-(1,2-thiazol-5-ylmethyl)cyclopentane-1-carboxylic acid
CID 164652998
2-[(4-fluorophenyl)methyl]cyclobutane-1-carboxylic acid
CID 81009457
trans-(1S,2S)-2-[[4-(pyridin-4-ylmethyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 40611123
2-(quinolin-4-ylmethyl)cyclohexane-1-carboxylic acid
CID 81007961
2-[(2-chlorophenyl)methyl]cyclohexane-1-carboxylic acid
CID 81008869
2-[(3-chloro-4-fluorophenyl)methyl]cyclopentane-1-carboxylic acid
CID 103042286
cis-(1S,2R)-2-[(3,5-dimethoxyphenyl)methyl]cyclopentane-1-carboxylic acid
CID 125472183

Frequently Asked Questions

What is the IUPAC name of cis-(1S,2R)-2-(pyridin-4-ylmethyl)cyclohexane-1-carboxylic acid?
The IUPAC name of cis-(1S,2R)-2-(pyridin-4-ylmethyl)cyclohexane-1-carboxylic acid (CID 57247235) is cis-(1S,2R)-2-(pyridin-4-ylmethyl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for cis-(1S,2R)-2-(pyridin-4-ylmethyl)cyclohexane-1-carboxylic acid?
The canonical SMILES for cis-(1S,2R)-2-(pyridin-4-ylmethyl)cyclohexane-1-carboxylic acid is O=C(O)[C@H]1CCCC[C@@H]1Cc1ccncc1.
What is the InChIKey of cis-(1S,2R)-2-(pyridin-4-ylmethyl)cyclohexane-1-carboxylic acid?
The InChIKey is CRZVPXUMQYHECZ-NEPJUHHUSA-N. The full InChI is InChI=1S/C13H17NO2/c15-13(16)12-4-2-1-3-11(12)9-10-5-7-14-8-6-10/h5-8,11-12H,1-4,9H2,(H,15,16)/t11-,12+/m1/s1.
What are the key properties of cis-(1S,2R)-2-(pyridin-4-ylmethyl)cyclohexane-1-carboxylic acid?
cis-(1S,2R)-2-(pyridin-4-ylmethyl)cyclohexane-1-carboxylic acid has a molecular weight of 219.28 g/mol, XLogP of 2.52, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2R)-2-(pyridin-4-ylmethyl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 57247235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).