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

C17H21NO3 — CID 104962407

IUPAC(1S,6R)-6-(1-phenylpropan-2-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
SMILESCC(Cc1ccccc1)NC(=O)[C@@H]1CC=CC[C@@H]1C(=O)O
InChIInChI=1S/C17H21NO3/c1-12(11-13-7-3-2-4-8-13)18-16(19)14-9-5-6-10-15(14)17(20)21/h2-8,12,14-15H,9-11H2,1H3,(H,18,19)(H,20,21)/t12?,14-,15+/m1/s1
InChIKeyCKBACRPSONHXNE-UCWKZMIHSA-N
MW287.36 g/mol
LogP2.40
Rot. Bonds5

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

(1S,6R)-6-(1-phenylpropan-2-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid (PubChem CID 104962407) has the molecular formula C17H21NO3 and a molecular weight of 287.36 g/mol. Its IUPAC name is (1S,6R)-6-(1-phenylpropan-2-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name(1S,6R)-6-(1-phenylpropan-2-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
PubChem CID104962407
Molecular FormulaC17H21NO3
Molecular Weight287.36 g/mol
Exact Mass287.15
IUPAC Name(1S,6R)-6-(1-phenylpropan-2-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
SMILESCC(Cc1ccccc1)NC(=O)[C@@H]1CC=CC[C@@H]1C(=O)O
InChIInChI=1S/C17H21NO3/c1-12(11-13-7-3-2-4-8-13)18-16(19)14-9-5-6-10-15(14)17(20)21/h2-8,12,14-15H,9-11H2,1H3,(H,18,19)(H,20,21)/t12?,14-,15+/m1/s1
InChIKeyCKBACRPSONHXNE-UCWKZMIHSA-N
XLogP2.40
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 52.40
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-thiophen-2-ylpropan-2-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 104962113
(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-phenylethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 103710093
(1S,6R)-6-(1-methoxypropan-2-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 104961987
(1S,6R)-6-(1-cyclopropylpropan-2-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 104962458
6-(1-phenylpropylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 17281542
4-amino-N-(1-phenylpropan-2-yl)oxolane-3-carboxamide
CID 66235478
2-[1-(4-bromophenyl)propan-2-ylcarbamoyl]cyclobutane-1-carboxylic acid
CID 120975257
2-[1-(4-bromophenyl)propan-2-ylcarbamoyl]cyclopropane-1-carboxylic acid
CID 54867930
N-[(2S)-1-phenylpropan-2-yl]-4-propan-2-ylcyclohexane-1-carboxamide
CID 59422599
(1S,6R)-6-[[(1S)-1-(2-bromophenyl)ethyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 103881146

Frequently Asked Questions

What is the IUPAC name of (1S,6R)-6-(1-phenylpropan-2-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of (1S,6R)-6-(1-phenylpropan-2-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid (CID 104962407) is (1S,6R)-6-(1-phenylpropan-2-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for (1S,6R)-6-(1-phenylpropan-2-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for (1S,6R)-6-(1-phenylpropan-2-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid is CC(Cc1ccccc1)NC(=O)[C@@H]1CC=CC[C@@H]1C(=O)O.
What is the InChIKey of (1S,6R)-6-(1-phenylpropan-2-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid?
The InChIKey is CKBACRPSONHXNE-UCWKZMIHSA-N. The full InChI is InChI=1S/C17H21NO3/c1-12(11-13-7-3-2-4-8-13)18-16(19)14-9-5-6-10-15(14)17(20)21/h2-8,12,14-15H,9-11H2,1H3,(H,18,19)(H,20,21)/t12?,14-,15+/m1/s1.
What are the key properties of (1S,6R)-6-(1-phenylpropan-2-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid?
(1S,6R)-6-(1-phenylpropan-2-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid has a molecular weight of 287.36 g/mol, XLogP of 2.40, 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-phenylpropan-2-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 104962407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).