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

C14H21NO3 — CID 104962458

IUPAC(1S,6R)-6-(1-cyclopropylpropan-2-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
SMILESCC(CC1CC1)NC(=O)[C@@H]1CC=CC[C@@H]1C(=O)O
InChIInChI=1S/C14H21NO3/c1-9(8-10-6-7-10)15-13(16)11-4-2-3-5-12(11)14(17)18/h2-3,9-12H,4-8H2,1H3,(H,15,16)(H,17,18)/t9?,11-,12+/m1/s1
InChIKeyQHVWYQZMHCOAES-QZNDUUOJSA-N
MW251.33 g/mol
LogP1.96
Rot. Bonds5

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

(1S,6R)-6-(1-cyclopropylpropan-2-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid (PubChem CID 104962458) has the molecular formula C14H21NO3 and a molecular weight of 251.33 g/mol. Its IUPAC name is (1S,6R)-6-(1-cyclopropylpropan-2-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name(1S,6R)-6-(1-cyclopropylpropan-2-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
PubChem CID104962458
Molecular FormulaC14H21NO3
Molecular Weight251.33 g/mol
Exact Mass251.15
IUPAC Name(1S,6R)-6-(1-cyclopropylpropan-2-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
SMILESCC(CC1CC1)NC(=O)[C@@H]1CC=CC[C@@H]1C(=O)O
InChIInChI=1S/C14H21NO3/c1-9(8-10-6-7-10)15-13(16)11-4-2-3-5-12(11)14(17)18/h2-3,9-12H,4-8H2,1H3,(H,15,16)(H,17,18)/t9?,11-,12+/m1/s1
InChIKeyQHVWYQZMHCOAES-QZNDUUOJSA-N
XLogP1.96
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1S,6R)-6-(1-hydroxypropan-2-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 104962101
(1R,6S)-6-[[(2S)-butan-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 124745374
(1S,6R)-6-(1-cyclopropylethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 104962000
(1S,6R)-6-(1-methoxypropan-2-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 104961987
(1S,6R)-6-(1-cyclobutylethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 104962744
6-[[(1S)-1-cyclohexylethyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 81387090
(1S,6R)-6-(1-phenylpropan-2-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 104962407
6-(1-piperidin-1-ylpropan-2-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 60940827
6-(2-methylpropoxycarbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 82707131
5-(1-cyclopropylpropan-2-ylcarbamoyl)oxolane-2-carboxylic acid
CID 102688559
(1S,6R)-6-(1-thiophen-2-ylpropan-2-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 104962113
6-(2-hydroxypropylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 60662049

Frequently Asked Questions

What is the IUPAC name of (1S,6R)-6-(1-cyclopropylpropan-2-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of (1S,6R)-6-(1-cyclopropylpropan-2-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid (CID 104962458) is (1S,6R)-6-(1-cyclopropylpropan-2-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for (1S,6R)-6-(1-cyclopropylpropan-2-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for (1S,6R)-6-(1-cyclopropylpropan-2-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid is CC(CC1CC1)NC(=O)[C@@H]1CC=CC[C@@H]1C(=O)O.
What is the InChIKey of (1S,6R)-6-(1-cyclopropylpropan-2-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid?
The InChIKey is QHVWYQZMHCOAES-QZNDUUOJSA-N. The full InChI is InChI=1S/C14H21NO3/c1-9(8-10-6-7-10)15-13(16)11-4-2-3-5-12(11)14(17)18/h2-3,9-12H,4-8H2,1H3,(H,15,16)(H,17,18)/t9?,11-,12+/m1/s1.
What are the key properties of (1S,6R)-6-(1-cyclopropylpropan-2-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid?
(1S,6R)-6-(1-cyclopropylpropan-2-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid has a molecular weight of 251.33 g/mol, XLogP of 1.96, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6R)-6-(1-cyclopropylpropan-2-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 104962458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).