(1R,6S)-6-(propan-2-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid

C11H17NO3 — CID 841379

IUPAC(1R,6S)-6-(propan-2-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
SMILESCC(C)NC(=O)[C@H]1CC=CC[C@H]1C(=O)O
InChIInChI=1S/C11H17NO3/c1-7(2)12-10(13)8-5-3-4-6-9(8)11(14)15/h3-4,7-9H,5-6H2,1-2H3,(H,12,13)(H,14,15)/t8-,9+/m0/s1
InChIKeyJCMHNFKSHATAGJ-DTWKUNHWSA-N
MW211.26 g/mol
LogP1.18
Rot. Bonds3

About (1R,6S)-6-(propan-2-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid

(1R,6S)-6-(propan-2-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid (PubChem CID 841379) has the molecular formula C11H17NO3 and a molecular weight of 211.26 g/mol. Its IUPAC name is (1R,6S)-6-(propan-2-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name(1R,6S)-6-(propan-2-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
PubChem CID841379
Molecular FormulaC11H17NO3
Molecular Weight211.26 g/mol
Exact Mass211.12
IUPAC Name(1R,6S)-6-(propan-2-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
SMILESCC(C)NC(=O)[C@H]1CC=CC[C@H]1C(=O)O
InChIInChI=1S/C11H17NO3/c1-7(2)12-10(13)8-5-3-4-6-9(8)11(14)15/h3-4,7-9H,5-6H2,1-2H3,(H,12,13)(H,14,15)/t8-,9+/m0/s1
InChIKeyJCMHNFKSHATAGJ-DTWKUNHWSA-N
XLogP1.18
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.26
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 (1R,6S)-6-(propan-2-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of (1R,6S)-6-(propan-2-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid (CID 841379) is (1R,6S)-6-(propan-2-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for (1R,6S)-6-(propan-2-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for (1R,6S)-6-(propan-2-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid is CC(C)NC(=O)[C@H]1CC=CC[C@H]1C(=O)O.
What is the InChIKey of (1R,6S)-6-(propan-2-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid?
The InChIKey is JCMHNFKSHATAGJ-DTWKUNHWSA-N. The full InChI is InChI=1S/C11H17NO3/c1-7(2)12-10(13)8-5-3-4-6-9(8)11(14)15/h3-4,7-9H,5-6H2,1-2H3,(H,12,13)(H,14,15)/t8-,9+/m0/s1.
What are the key properties of (1R,6S)-6-(propan-2-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid?
(1R,6S)-6-(propan-2-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid has a molecular weight of 211.26 g/mol, XLogP of 1.18, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6S)-6-(propan-2-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 841379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).