(1S,6R)-6-[(3-hydroxyphenyl)-methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid

C15H17NO4 — CID 107734001

IUPAC(1S,6R)-6-[(3-hydroxyphenyl)-methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESCN(C(=O)[C@@H]1CC=CC[C@@H]1C(=O)O)c1cccc(O)c1
InChIInChI=1S/C15H17NO4/c1-16(10-5-4-6-11(17)9-10)14(18)12-7-2-3-8-13(12)15(19)20/h2-6,9,12-13,17H,7-8H2,1H3,(H,19,20)/t12-,13+/m1/s1
InChIKeyNJFGRLLNAYDMOB-OLZOCXBDSA-N
MW275.30 g/mol
LogP2.02
Rot. Bonds3

About (1S,6R)-6-[(3-hydroxyphenyl)-methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid

(1S,6R)-6-[(3-hydroxyphenyl)-methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid (PubChem CID 107734001) has the molecular formula C15H17NO4 and a molecular weight of 275.30 g/mol. Its IUPAC name is (1S,6R)-6-[(3-hydroxyphenyl)-methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name(1S,6R)-6-[(3-hydroxyphenyl)-methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid
PubChem CID107734001
Molecular FormulaC15H17NO4
Molecular Weight275.30 g/mol
Exact Mass275.12
IUPAC Name(1S,6R)-6-[(3-hydroxyphenyl)-methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESCN(C(=O)[C@@H]1CC=CC[C@@H]1C(=O)O)c1cccc(O)c1
InChIInChI=1S/C15H17NO4/c1-16(10-5-4-6-11(17)9-10)14(18)12-7-2-3-8-13(12)15(19)20/h2-6,9,12-13,17H,7-8H2,1H3,(H,19,20)/t12-,13+/m1/s1
InChIKeyNJFGRLLNAYDMOB-OLZOCXBDSA-N
XLogP2.02
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.30
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,6R)-6-[(3-hydroxyphenyl)-methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of (1S,6R)-6-[(3-hydroxyphenyl)-methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid (CID 107734001) is (1S,6R)-6-[(3-hydroxyphenyl)-methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for (1S,6R)-6-[(3-hydroxyphenyl)-methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for (1S,6R)-6-[(3-hydroxyphenyl)-methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid is CN(C(=O)[C@@H]1CC=CC[C@@H]1C(=O)O)c1cccc(O)c1.
What is the InChIKey of (1S,6R)-6-[(3-hydroxyphenyl)-methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid?
The InChIKey is NJFGRLLNAYDMOB-OLZOCXBDSA-N. The full InChI is InChI=1S/C15H17NO4/c1-16(10-5-4-6-11(17)9-10)14(18)12-7-2-3-8-13(12)15(19)20/h2-6,9,12-13,17H,7-8H2,1H3,(H,19,20)/t12-,13+/m1/s1.
What are the key properties of (1S,6R)-6-[(3-hydroxyphenyl)-methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid?
(1S,6R)-6-[(3-hydroxyphenyl)-methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid has a molecular weight of 275.30 g/mol, XLogP of 2.02, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6R)-6-[(3-hydroxyphenyl)-methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 107734001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).