(1S,2R,4R,5S)-1-benzamido-2,5-dihydroxy-4-methylcyclohexane-1-carboxylic acid

C15H19NO5 — CID 101111926

IUPAC(1S,2R,4R,5S)-1-benzamido-2,5-dihydroxy-4-methylcyclohexane-1-carboxylic acid
SMILESC[C@@H]1C[C@@H](O)[C@](NC(=O)c2ccccc2)(C(=O)O)C[C@@H]1O
InChIInChI=1S/C15H19NO5/c1-9-7-12(18)15(14(20)21,8-11(9)17)16-13(19)10-5-3-2-4-6-10/h2-6,9,11-12,17-18H,7-8H2,1H3,(H,16,19)(H,20,21)/t9-,11+,12-,15+/m1/s1
InChIKeyVRFPIVUYRRLLFC-FQMFCJFBSA-N
MW293.32 g/mol
LogP0.39
Rot. Bonds3

About (1S,2R,4R,5S)-1-benzamido-2,5-dihydroxy-4-methylcyclohexane-1-carboxylic acid

(1S,2R,4R,5S)-1-benzamido-2,5-dihydroxy-4-methylcyclohexane-1-carboxylic acid (PubChem CID 101111926) has the molecular formula C15H19NO5 and a molecular weight of 293.32 g/mol. Its IUPAC name is (1S,2R,4R,5S)-1-benzamido-2,5-dihydroxy-4-methylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name(1S,2R,4R,5S)-1-benzamido-2,5-dihydroxy-4-methylcyclohexane-1-carboxylic acid
PubChem CID101111926
Molecular FormulaC15H19NO5
Molecular Weight293.32 g/mol
Exact Mass293.13
IUPAC Name(1S,2R,4R,5S)-1-benzamido-2,5-dihydroxy-4-methylcyclohexane-1-carboxylic acid
SMILESC[C@@H]1C[C@@H](O)[C@](NC(=O)c2ccccc2)(C(=O)O)C[C@@H]1O
InChIInChI=1S/C15H19NO5/c1-9-7-12(18)15(14(20)21,8-11(9)17)16-13(19)10-5-3-2-4-6-10/h2-6,9,11-12,17-18H,7-8H2,1H3,(H,16,19)(H,20,21)/t9-,11+,12-,15+/m1/s1
InChIKeyVRFPIVUYRRLLFC-FQMFCJFBSA-N
XLogP0.39
TPSA106.86 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.32
LogP ≤ 50.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,4R,5S)-1-benzamido-2,5-dihydroxy-4-methylcyclohexane-1-carboxylic acid?
The IUPAC name of (1S,2R,4R,5S)-1-benzamido-2,5-dihydroxy-4-methylcyclohexane-1-carboxylic acid (CID 101111926) is (1S,2R,4R,5S)-1-benzamido-2,5-dihydroxy-4-methylcyclohexane-1-carboxylic acid.
What is the SMILES notation for (1S,2R,4R,5S)-1-benzamido-2,5-dihydroxy-4-methylcyclohexane-1-carboxylic acid?
The canonical SMILES for (1S,2R,4R,5S)-1-benzamido-2,5-dihydroxy-4-methylcyclohexane-1-carboxylic acid is C[C@@H]1C[C@@H](O)[C@](NC(=O)c2ccccc2)(C(=O)O)C[C@@H]1O.
What is the InChIKey of (1S,2R,4R,5S)-1-benzamido-2,5-dihydroxy-4-methylcyclohexane-1-carboxylic acid?
The InChIKey is VRFPIVUYRRLLFC-FQMFCJFBSA-N. The full InChI is InChI=1S/C15H19NO5/c1-9-7-12(18)15(14(20)21,8-11(9)17)16-13(19)10-5-3-2-4-6-10/h2-6,9,11-12,17-18H,7-8H2,1H3,(H,16,19)(H,20,21)/t9-,11+,12-,15+/m1/s1.
What are the key properties of (1S,2R,4R,5S)-1-benzamido-2,5-dihydroxy-4-methylcyclohexane-1-carboxylic acid?
(1S,2R,4R,5S)-1-benzamido-2,5-dihydroxy-4-methylcyclohexane-1-carboxylic acid has a molecular weight of 293.32 g/mol, XLogP of 0.39, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,4R,5S)-1-benzamido-2,5-dihydroxy-4-methylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 101111926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).