cis-(1S,2R)-2-benzamidocyclohexane-1-carboxylic acid

C14H17NO3 — CID 1268229

IUPACcis-(1S,2R)-2-benzamidocyclohexane-1-carboxylic acid
SMILESO=C(N[C@@H]1CCCC[C@@H]1C(=O)O)c1ccccc1
InChIInChI=1S/C14H17NO3/c16-13(10-6-2-1-3-7-10)15-12-9-5-4-8-11(12)14(17)18/h1-3,6-7,11-12H,4-5,8-9H2,(H,15,16)(H,17,18)/t11-,12+/m0/s1
InChIKeyPUANNVQABXUYKU-NWDGAFQWSA-N
MW247.29 g/mol
LogP2.06
Rot. Bonds3

About cis-(1S,2R)-2-benzamidocyclohexane-1-carboxylic acid

cis-(1S,2R)-2-benzamidocyclohexane-1-carboxylic acid (PubChem CID 1268229) has the molecular formula C14H17NO3 and a molecular weight of 247.29 g/mol. Its IUPAC name is cis-(1S,2R)-2-benzamidocyclohexane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1S,2R)-2-benzamidocyclohexane-1-carboxylic acid
PubChem CID1268229
Molecular FormulaC14H17NO3
Molecular Weight247.29 g/mol
Exact Mass247.12
IUPAC Namecis-(1S,2R)-2-benzamidocyclohexane-1-carboxylic acid
SMILESO=C(N[C@@H]1CCCC[C@@H]1C(=O)O)c1ccccc1
InChIInChI=1S/C14H17NO3/c16-13(10-6-2-1-3-7-10)15-12-9-5-4-8-11(12)14(17)18/h1-3,6-7,11-12H,4-5,8-9H2,(H,15,16)(H,17,18)/t11-,12+/m0/s1
InChIKeyPUANNVQABXUYKU-NWDGAFQWSA-N
XLogP2.06
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.29
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of cis-(1S,2R)-2-benzamidocyclohexane-1-carboxylic acid?
The IUPAC name of cis-(1S,2R)-2-benzamidocyclohexane-1-carboxylic acid (CID 1268229) is cis-(1S,2R)-2-benzamidocyclohexane-1-carboxylic acid.
What is the SMILES notation for cis-(1S,2R)-2-benzamidocyclohexane-1-carboxylic acid?
The canonical SMILES for cis-(1S,2R)-2-benzamidocyclohexane-1-carboxylic acid is O=C(N[C@@H]1CCCC[C@@H]1C(=O)O)c1ccccc1.
What is the InChIKey of cis-(1S,2R)-2-benzamidocyclohexane-1-carboxylic acid?
The InChIKey is PUANNVQABXUYKU-NWDGAFQWSA-N. The full InChI is InChI=1S/C14H17NO3/c16-13(10-6-2-1-3-7-10)15-12-9-5-4-8-11(12)14(17)18/h1-3,6-7,11-12H,4-5,8-9H2,(H,15,16)(H,17,18)/t11-,12+/m0/s1.
What are the key properties of cis-(1S,2R)-2-benzamidocyclohexane-1-carboxylic acid?
cis-(1S,2R)-2-benzamidocyclohexane-1-carboxylic acid has a molecular weight of 247.29 g/mol, XLogP of 2.06, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2R)-2-benzamidocyclohexane-1-carboxylic acid is sourced from PubChem (CID 1268229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).