(1S,6R)-6-[(3,4-difluorophenyl)carbamoyl]cyclohex-3-ene-1-carboxylate

C14H12F2NO3- — CID 7127036

IUPAC(1S,6R)-6-[(3,4-difluorophenyl)carbamoyl]cyclohex-3-ene-1-carboxylate
SMILESO=C([O-])[C@H]1CC=CC[C@H]1C(=O)Nc1ccc(F)c(F)c1
InChIInChI=1S/C14H13F2NO3/c15-11-6-5-8(7-12(11)16)17-13(18)9-3-1-2-4-10(9)14(19)20/h1-2,5-7,9-10H,3-4H2,(H,17,18)(H,19,20)/p-1/t9-,10+/m1/s1
InChIKeyVIOGDFJFJUBWAY-ZJUUUORDSA-M
MW280.25 g/mol
LogP1.24
Rot. Bonds3

About (1S,6R)-6-[(3,4-difluorophenyl)carbamoyl]cyclohex-3-ene-1-carboxylate

(1S,6R)-6-[(3,4-difluorophenyl)carbamoyl]cyclohex-3-ene-1-carboxylate (PubChem CID 7127036) has the molecular formula C14H12F2NO3- and a molecular weight of 280.25 g/mol. Its IUPAC name is (1S,6R)-6-[(3,4-difluorophenyl)carbamoyl]cyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Name(1S,6R)-6-[(3,4-difluorophenyl)carbamoyl]cyclohex-3-ene-1-carboxylate
PubChem CID7127036
Molecular FormulaC14H12F2NO3-
Molecular Weight280.25 g/mol
Exact Mass280.08
IUPAC Name(1S,6R)-6-[(3,4-difluorophenyl)carbamoyl]cyclohex-3-ene-1-carboxylate
SMILESO=C([O-])[C@H]1CC=CC[C@H]1C(=O)Nc1ccc(F)c(F)c1
InChIInChI=1S/C14H13F2NO3/c15-11-6-5-8(7-12(11)16)17-13(18)9-3-1-2-4-10(9)14(19)20/h1-2,5-7,9-10H,3-4H2,(H,17,18)(H,19,20)/p-1/t9-,10+/m1/s1
InChIKeyVIOGDFJFJUBWAY-ZJUUUORDSA-M
XLogP1.24
TPSA69.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.25
LogP ≤ 51.24
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

(1R,6R)-6-[(3,4-difluorophenyl)carbamoyl]cyclohex-3-ene-1-carboxylate
CID 7127034
(1S,6R)-6-[(4-bromophenyl)carbamoyl]cyclohex-3-ene-1-carboxylate
CID 6951024
3-[[(1R,6R)-6-carboxylatocyclohex-3-ene-1-carbonyl]amino]benzoate
CID 6941557
6-[(4-carboxy-3-oxidophenyl)carbamoyl]cyclohex-3-ene-1-carboxylate
CID 54704486
6-[(3-methylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylate
CID 4745378
(1R,6R)-6-[(3-hydroxy-4-methoxyphenyl)carbamoyl]cyclohex-3-ene-1-carboxylate
CID 8893564
1-N-(3,4-difluorophenyl)-2-N-(4-fluorophenyl)cyclopropane-1,2-dicarboxamide
CID 109142798
6-[[4-[(3,4-difluorophenyl)sulfonylamino]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 42889557
(1R,6R)-6-[(2,5-dichlorophenyl)carbamoyl]cyclohex-3-ene-1-carboxylate
CID 6944635
(1S,6R)-6-[[4-(3,5-dimethylphenoxy)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylate
CID 7298117
(1R,6R)-6-[(3,5-dimethoxyphenyl)carbamoyl]cyclohex-3-ene-1-carboxylate
CID 6986777
trans-(1S,2S)-2-[(3-fluoro-4-methylphenyl)carbamoyl]cyclohexane-1-carboxylate
CID 6978659

Frequently Asked Questions

What is the IUPAC name of (1S,6R)-6-[(3,4-difluorophenyl)carbamoyl]cyclohex-3-ene-1-carboxylate?
The IUPAC name of (1S,6R)-6-[(3,4-difluorophenyl)carbamoyl]cyclohex-3-ene-1-carboxylate (CID 7127036) is (1S,6R)-6-[(3,4-difluorophenyl)carbamoyl]cyclohex-3-ene-1-carboxylate.
What is the SMILES notation for (1S,6R)-6-[(3,4-difluorophenyl)carbamoyl]cyclohex-3-ene-1-carboxylate?
The canonical SMILES for (1S,6R)-6-[(3,4-difluorophenyl)carbamoyl]cyclohex-3-ene-1-carboxylate is O=C([O-])[C@H]1CC=CC[C@H]1C(=O)Nc1ccc(F)c(F)c1.
What is the InChIKey of (1S,6R)-6-[(3,4-difluorophenyl)carbamoyl]cyclohex-3-ene-1-carboxylate?
The InChIKey is VIOGDFJFJUBWAY-ZJUUUORDSA-M. The full InChI is InChI=1S/C14H13F2NO3/c15-11-6-5-8(7-12(11)16)17-13(18)9-3-1-2-4-10(9)14(19)20/h1-2,5-7,9-10H,3-4H2,(H,17,18)(H,19,20)/p-1/t9-,10+/m1/s1.
What are the key properties of (1S,6R)-6-[(3,4-difluorophenyl)carbamoyl]cyclohex-3-ene-1-carboxylate?
(1S,6R)-6-[(3,4-difluorophenyl)carbamoyl]cyclohex-3-ene-1-carboxylate has a molecular weight of 280.25 g/mol, XLogP of 1.24, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6R)-6-[(3,4-difluorophenyl)carbamoyl]cyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 7127036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).