2-[[(1S,2S)-2-hydroxycyclohexyl]carbamoyl]benzoic acid

C14H17NO4 — CID 94415090

IUPAC2-[[(1S,2S)-2-hydroxycyclohexyl]carbamoyl]benzoic acid
SMILESO=C(O)c1ccccc1C(=O)N[C@H]1CCCC[C@@H]1O
InChIInChI=1S/C14H17NO4/c16-12-8-4-3-7-11(12)15-13(17)9-5-1-2-6-10(9)14(18)19/h1-2,5-6,11-12,16H,3-4,7-8H2,(H,15,17)(H,18,19)/t11-,12-/m0/s1
InChIKeyQHGGYQUPBMXEDQ-RYUDHWBXSA-N
MW263.29 g/mol
LogP1.42
Rot. Bonds3

About 2-[[(1S,2S)-2-hydroxycyclohexyl]carbamoyl]benzoic acid

2-[[(1S,2S)-2-hydroxycyclohexyl]carbamoyl]benzoic acid (PubChem CID 94415090) has the molecular formula C14H17NO4 and a molecular weight of 263.29 g/mol. Its IUPAC name is 2-[[(1S,2S)-2-hydroxycyclohexyl]carbamoyl]benzoic acid.

Molecular Properties

Compound Name2-[[(1S,2S)-2-hydroxycyclohexyl]carbamoyl]benzoic acid
PubChem CID94415090
Molecular FormulaC14H17NO4
Molecular Weight263.29 g/mol
Exact Mass263.12
IUPAC Name2-[[(1S,2S)-2-hydroxycyclohexyl]carbamoyl]benzoic acid
SMILESO=C(O)c1ccccc1C(=O)N[C@H]1CCCC[C@@H]1O
InChIInChI=1S/C14H17NO4/c16-12-8-4-3-7-11(12)15-13(17)9-5-1-2-6-10(9)14(18)19/h1-2,5-6,11-12,16H,3-4,7-8H2,(H,15,17)(H,18,19)/t11-,12-/m0/s1
InChIKeyQHGGYQUPBMXEDQ-RYUDHWBXSA-N
XLogP1.42
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.29
LogP ≤ 51.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[(1R,2R)-2-hydroxycyclohexyl]carbamoyl]benzoic acid
CID 94415091
N-[(2R)-2-hydroxycyclohexyl]-2-iodobenzamide
CID 6709814
N-(2-hydroxycyclohexyl)-2-iodobenzamide
CID 62365410
2-[acetyl(methyl)amino]-N-[(1R,2R)-2-hydroxycyclohexyl]benzamide
CID 104927739
N-[(1R,2R)-2-hydroxycyclopentyl]benzamide
CID 36691439
N-(2-hydroxycyclohexyl)-2-iodo-3-methylbenzamide
CID 113339330
N-[(1S,2S)-2-hydroxycyclohexyl]-2-(propan-2-ylamino)benzamide
CID 107223849
1-hydroxy-N-(2-hydroxycyclohexyl)naphthalene-2-carboxamide
CID 62365090
N-[(1S,2R)-2-hydroxycyclohexyl]-2-(pyrrolidin-1-ylmethyl)benzamide
CID 171674975
N-(2-hydroxycyclohexyl)-2-oxo-1H-pyridine-3-carboxamide
CID 62365088
3-amino-2-hydroxy-N-[(1R,2R)-2-hydroxycyclohexyl]benzamide
CID 45086848
2-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylcarbamoyl)benzoic acid
CID 60941055

Frequently Asked Questions

What is the IUPAC name of 2-[[(1S,2S)-2-hydroxycyclohexyl]carbamoyl]benzoic acid?
The IUPAC name of 2-[[(1S,2S)-2-hydroxycyclohexyl]carbamoyl]benzoic acid (CID 94415090) is 2-[[(1S,2S)-2-hydroxycyclohexyl]carbamoyl]benzoic acid.
What is the SMILES notation for 2-[[(1S,2S)-2-hydroxycyclohexyl]carbamoyl]benzoic acid?
The canonical SMILES for 2-[[(1S,2S)-2-hydroxycyclohexyl]carbamoyl]benzoic acid is O=C(O)c1ccccc1C(=O)N[C@H]1CCCC[C@@H]1O.
What is the InChIKey of 2-[[(1S,2S)-2-hydroxycyclohexyl]carbamoyl]benzoic acid?
The InChIKey is QHGGYQUPBMXEDQ-RYUDHWBXSA-N. The full InChI is InChI=1S/C14H17NO4/c16-12-8-4-3-7-11(12)15-13(17)9-5-1-2-6-10(9)14(18)19/h1-2,5-6,11-12,16H,3-4,7-8H2,(H,15,17)(H,18,19)/t11-,12-/m0/s1.
What are the key properties of 2-[[(1S,2S)-2-hydroxycyclohexyl]carbamoyl]benzoic acid?
2-[[(1S,2S)-2-hydroxycyclohexyl]carbamoyl]benzoic acid has a molecular weight of 263.29 g/mol, XLogP of 1.42, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1S,2S)-2-hydroxycyclohexyl]carbamoyl]benzoic acid is sourced from PubChem (CID 94415090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).