(1S,6S)-6-[(4-fluorophenyl)methylcarbamoyl]cyclohex-3-ene-1-carboxylate

C15H15FNO3- — CID 7550139

IUPAC(1S,6S)-6-[(4-fluorophenyl)methylcarbamoyl]cyclohex-3-ene-1-carboxylate
SMILESO=C([O-])[C@H]1CC=CC[C@@H]1C(=O)NCc1ccc(F)cc1
InChIInChI=1S/C15H16FNO3/c16-11-7-5-10(6-8-11)9-17-14(18)12-3-1-2-4-13(12)15(19)20/h1-2,5-8,12-13H,3-4,9H2,(H,17,18)(H,19,20)/p-1/t12-,13-/m0/s1
InChIKeyPUAYAFXUERYCHH-STQMWFEESA-M
MW276.29 g/mol
LogP0.77
Rot. Bonds4

About (1S,6S)-6-[(4-fluorophenyl)methylcarbamoyl]cyclohex-3-ene-1-carboxylate

(1S,6S)-6-[(4-fluorophenyl)methylcarbamoyl]cyclohex-3-ene-1-carboxylate (PubChem CID 7550139) has the molecular formula C15H15FNO3- and a molecular weight of 276.29 g/mol. Its IUPAC name is (1S,6S)-6-[(4-fluorophenyl)methylcarbamoyl]cyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Name(1S,6S)-6-[(4-fluorophenyl)methylcarbamoyl]cyclohex-3-ene-1-carboxylate
PubChem CID7550139
Molecular FormulaC15H15FNO3-
Molecular Weight276.29 g/mol
Exact Mass276.10
IUPAC Name(1S,6S)-6-[(4-fluorophenyl)methylcarbamoyl]cyclohex-3-ene-1-carboxylate
SMILESO=C([O-])[C@H]1CC=CC[C@@H]1C(=O)NCc1ccc(F)cc1
InChIInChI=1S/C15H16FNO3/c16-11-7-5-10(6-8-11)9-17-14(18)12-3-1-2-4-13(12)15(19)20/h1-2,5-8,12-13H,3-4,9H2,(H,17,18)(H,19,20)/p-1/t12-,13-/m0/s1
InChIKeyPUAYAFXUERYCHH-STQMWFEESA-M
XLogP0.77
TPSA69.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.29
LogP ≤ 50.77
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,6R)-6-[(4-fluorophenyl)methylcarbamoyl]cyclohex-3-ene-1-carboxylate
CID 7550137
trans-(1S,2S)-2-[(4-fluorophenyl)methylcarbamoyl]cyclohexane-1-carboxylate
CID 6593035
6-[(3,4-dichlorophenyl)methylcarbamoyl]cyclohex-3-ene-1-carboxylate
CID 4744977
2-[(4-fluorophenyl)methylcarbamoyl]cyclopropane-1-carboxylic acid
CID 60792836
(1R,6S)-6-[(4-methylphenyl)methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 7728149
cis-(1R,2S)-2-[(4-fluorophenyl)methylcarbamoyl]cyclohexane-1-carboxylic acid
CID 887867
2-[(4-fluorophenyl)methylcarbamoyl]cyclohexane-1-carboxylic acid
CID 2933604
(1S,6S)-6-[[2-(benzylcarbamoyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylate
CID 6958323
6-[[2-(benzylcarbamoyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylate
CID 78429350
4-amino-N-[(4-fluorophenyl)methyl]oxolane-3-carboxamide
CID 66239603
N-[[4-(4-fluorophenoxy)phenyl]methyl]oxirane-2-carboxamide
CID 154880178
2-[[4-(4-fluorophenyl)sulfanylphenyl]methylcarbamoyl]cyclobutane-1-carboxylic acid
CID 120977365

Frequently Asked Questions

What is the IUPAC name of (1S,6S)-6-[(4-fluorophenyl)methylcarbamoyl]cyclohex-3-ene-1-carboxylate?
The IUPAC name of (1S,6S)-6-[(4-fluorophenyl)methylcarbamoyl]cyclohex-3-ene-1-carboxylate (CID 7550139) is (1S,6S)-6-[(4-fluorophenyl)methylcarbamoyl]cyclohex-3-ene-1-carboxylate.
What is the SMILES notation for (1S,6S)-6-[(4-fluorophenyl)methylcarbamoyl]cyclohex-3-ene-1-carboxylate?
The canonical SMILES for (1S,6S)-6-[(4-fluorophenyl)methylcarbamoyl]cyclohex-3-ene-1-carboxylate is O=C([O-])[C@H]1CC=CC[C@@H]1C(=O)NCc1ccc(F)cc1.
What is the InChIKey of (1S,6S)-6-[(4-fluorophenyl)methylcarbamoyl]cyclohex-3-ene-1-carboxylate?
The InChIKey is PUAYAFXUERYCHH-STQMWFEESA-M. The full InChI is InChI=1S/C15H16FNO3/c16-11-7-5-10(6-8-11)9-17-14(18)12-3-1-2-4-13(12)15(19)20/h1-2,5-8,12-13H,3-4,9H2,(H,17,18)(H,19,20)/p-1/t12-,13-/m0/s1.
What are the key properties of (1S,6S)-6-[(4-fluorophenyl)methylcarbamoyl]cyclohex-3-ene-1-carboxylate?
(1S,6S)-6-[(4-fluorophenyl)methylcarbamoyl]cyclohex-3-ene-1-carboxylate has a molecular weight of 276.29 g/mol, XLogP of 0.77, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6S)-6-[(4-fluorophenyl)methylcarbamoyl]cyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 7550139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).