(1S,6R)-6-[(2-propan-2-ylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylate

C17H20NO3- — CID 6953281

IUPAC(1S,6R)-6-[(2-propan-2-ylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylate
SMILESCC(C)c1ccccc1NC(=O)[C@@H]1CC=CC[C@@H]1C(=O)[O-]
InChIInChI=1S/C17H21NO3/c1-11(2)12-7-5-6-10-15(12)18-16(19)13-8-3-4-9-14(13)17(20)21/h3-7,10-11,13-14H,8-9H2,1-2H3,(H,18,19)(H,20,21)/p-1/t13-,14+/m1/s1
InChIKeyLNXOLIRHXMVUSL-KGLIPLIRSA-M
MW286.35 g/mol
LogP2.08
Rot. Bonds4

About (1S,6R)-6-[(2-propan-2-ylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylate

(1S,6R)-6-[(2-propan-2-ylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylate (PubChem CID 6953281) has the molecular formula C17H20NO3- and a molecular weight of 286.35 g/mol. Its IUPAC name is (1S,6R)-6-[(2-propan-2-ylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Name(1S,6R)-6-[(2-propan-2-ylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylate
PubChem CID6953281
Molecular FormulaC17H20NO3-
Molecular Weight286.35 g/mol
Exact Mass286.14
IUPAC Name(1S,6R)-6-[(2-propan-2-ylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylate
SMILESCC(C)c1ccccc1NC(=O)[C@@H]1CC=CC[C@@H]1C(=O)[O-]
InChIInChI=1S/C17H21NO3/c1-11(2)12-7-5-6-10-15(12)18-16(19)13-8-3-4-9-14(13)17(20)21/h3-7,10-11,13-14H,8-9H2,1-2H3,(H,18,19)(H,20,21)/p-1/t13-,14+/m1/s1
InChIKeyLNXOLIRHXMVUSL-KGLIPLIRSA-M
XLogP2.08
TPSA69.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.35
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1S,6S)-6-[(2-chlorophenyl)carbamoyl]cyclohex-3-ene-1-carboxylate
CID 7058222
(1R,6S)-6-[(2-sulfidophenyl)carbamoyl]cyclohex-3-ene-1-carboxylate
CID 135764407
(1S,6S)-6-(naphthalen-1-ylcarbamoyl)cyclohex-3-ene-1-carboxylate
CID 6944650
(1R,6S)-6-(naphthalen-1-ylcarbamoyl)cyclohex-3-ene-1-carboxylate
CID 6944652
(1R,6R)-6-[[2-[(4-propan-2-ylphenyl)carbamoyl]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylate
CID 6958236
2-N-phenyl-1-N-(2-propan-2-ylphenyl)cyclopropane-1,2-dicarboxamide
CID 109140809
(1S,6R)-6-[(2,6-dimethylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylate
CID 7109013
(1R,6S)-6-[(2-propoxyphenyl)carbamoyl]cyclohex-3-ene-1-carboxylate
CID 7367038
N-(2-propan-2-ylphenyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 42909018
4-[(2-propan-2-ylphenyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 63788003
3-[[(1R,6S)-6-carboxylatocyclohex-3-ene-1-carbonyl]amino]-4-methylbenzoate
CID 6936152
6-[[2-(benzylcarbamoyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylate
CID 78429350

Frequently Asked Questions

What is the IUPAC name of (1S,6R)-6-[(2-propan-2-ylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylate?
The IUPAC name of (1S,6R)-6-[(2-propan-2-ylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylate (CID 6953281) is (1S,6R)-6-[(2-propan-2-ylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylate.
What is the SMILES notation for (1S,6R)-6-[(2-propan-2-ylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylate?
The canonical SMILES for (1S,6R)-6-[(2-propan-2-ylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylate is CC(C)c1ccccc1NC(=O)[C@@H]1CC=CC[C@@H]1C(=O)[O-].
What is the InChIKey of (1S,6R)-6-[(2-propan-2-ylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylate?
The InChIKey is LNXOLIRHXMVUSL-KGLIPLIRSA-M. The full InChI is InChI=1S/C17H21NO3/c1-11(2)12-7-5-6-10-15(12)18-16(19)13-8-3-4-9-14(13)17(20)21/h3-7,10-11,13-14H,8-9H2,1-2H3,(H,18,19)(H,20,21)/p-1/t13-,14+/m1/s1.
What are the key properties of (1S,6R)-6-[(2-propan-2-ylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylate?
(1S,6R)-6-[(2-propan-2-ylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylate has a molecular weight of 286.35 g/mol, XLogP of 2.08, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6R)-6-[(2-propan-2-ylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 6953281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).