trans-(1S,2S)-2-[(4-fluorophenyl)methylcarbamoyl]cyclohexane-1-carboxylate

C15H17FNO3- — CID 6593035

IUPACtrans-(1S,2S)-2-[(4-fluorophenyl)methylcarbamoyl]cyclohexane-1-carboxylate
SMILESO=C([O-])[C@H]1CCCC[C@@H]1C(=O)NCc1ccc(F)cc1
InChIInChI=1S/C15H18FNO3/c16-11-7-5-10(6-8-11)9-17-14(18)12-3-1-2-4-13(12)15(19)20/h5-8,12-13H,1-4,9H2,(H,17,18)(H,19,20)/p-1/t12-,13-/m0/s1
InChIKeySEXWSPKTAVZREN-STQMWFEESA-M
MW278.30 g/mol
LogP1.00
Rot. Bonds4

About trans-(1S,2S)-2-[(4-fluorophenyl)methylcarbamoyl]cyclohexane-1-carboxylate

trans-(1S,2S)-2-[(4-fluorophenyl)methylcarbamoyl]cyclohexane-1-carboxylate (PubChem CID 6593035) has the molecular formula C15H17FNO3- and a molecular weight of 278.30 g/mol. Its IUPAC name is trans-(1S,2S)-2-[(4-fluorophenyl)methylcarbamoyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Nametrans-(1S,2S)-2-[(4-fluorophenyl)methylcarbamoyl]cyclohexane-1-carboxylate
PubChem CID6593035
Molecular FormulaC15H17FNO3-
Molecular Weight278.30 g/mol
Exact Mass278.12
IUPAC Nametrans-(1S,2S)-2-[(4-fluorophenyl)methylcarbamoyl]cyclohexane-1-carboxylate
SMILESO=C([O-])[C@H]1CCCC[C@@H]1C(=O)NCc1ccc(F)cc1
InChIInChI=1S/C15H18FNO3/c16-11-7-5-10(6-8-11)9-17-14(18)12-3-1-2-4-13(12)15(19)20/h5-8,12-13H,1-4,9H2,(H,17,18)(H,19,20)/p-1/t12-,13-/m0/s1
InChIKeySEXWSPKTAVZREN-STQMWFEESA-M
XLogP1.00
TPSA69.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.30
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

cis-(1R,2S)-2-[(4-fluorophenyl)methylcarbamoyl]cyclohexane-1-carboxylic acid
CID 887867
2-[(4-fluorophenyl)methylcarbamoyl]cyclohexane-1-carboxylic acid
CID 2933604
cis-(1S,2R)-2-[(4-ethylphenyl)methylcarbamoyl]cyclohexane-1-carboxylate
CID 2222028
cis-(1S,2R)-2-[(4-methylphenyl)methylcarbamoyl]cyclohexane-1-carboxylate
CID 6943646
(1S,6S)-6-[(4-fluorophenyl)methylcarbamoyl]cyclohex-3-ene-1-carboxylate
CID 7550139
(1S,6R)-6-[(4-fluorophenyl)methylcarbamoyl]cyclohex-3-ene-1-carboxylate
CID 7550137
trans-(1S,2S)-2-[(3,4-dimethoxyphenyl)methylcarbamoyl]cyclohexane-1-carboxylate
CID 6957823
2-[(4-fluorophenyl)methylcarbamoyl]cyclopropane-1-carboxylic acid
CID 60792836
N-[(4-fluorophenyl)methyl]piperidine-2-carboxamide
CID 11615609
2-[[4-(4-fluorophenyl)sulfanylphenyl]methylcarbamoyl]cyclobutane-1-carboxylic acid
CID 120977365
N-[(4-fluorophenyl)methyl]-7-oxoazepane-2-carboxamide
CID 110196319
trans-(1R,2R)-2-(4-fluorobenzoyl)cyclohexane-1-carboxylate
CID 11921386

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-2-[(4-fluorophenyl)methylcarbamoyl]cyclohexane-1-carboxylate?
The IUPAC name of trans-(1S,2S)-2-[(4-fluorophenyl)methylcarbamoyl]cyclohexane-1-carboxylate (CID 6593035) is trans-(1S,2S)-2-[(4-fluorophenyl)methylcarbamoyl]cyclohexane-1-carboxylate.
What is the SMILES notation for trans-(1S,2S)-2-[(4-fluorophenyl)methylcarbamoyl]cyclohexane-1-carboxylate?
The canonical SMILES for trans-(1S,2S)-2-[(4-fluorophenyl)methylcarbamoyl]cyclohexane-1-carboxylate is O=C([O-])[C@H]1CCCC[C@@H]1C(=O)NCc1ccc(F)cc1.
What is the InChIKey of trans-(1S,2S)-2-[(4-fluorophenyl)methylcarbamoyl]cyclohexane-1-carboxylate?
The InChIKey is SEXWSPKTAVZREN-STQMWFEESA-M. The full InChI is InChI=1S/C15H18FNO3/c16-11-7-5-10(6-8-11)9-17-14(18)12-3-1-2-4-13(12)15(19)20/h5-8,12-13H,1-4,9H2,(H,17,18)(H,19,20)/p-1/t12-,13-/m0/s1.
What are the key properties of trans-(1S,2S)-2-[(4-fluorophenyl)methylcarbamoyl]cyclohexane-1-carboxylate?
trans-(1S,2S)-2-[(4-fluorophenyl)methylcarbamoyl]cyclohexane-1-carboxylate has a molecular weight of 278.30 g/mol, XLogP of 1.00, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-2-[(4-fluorophenyl)methylcarbamoyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 6593035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).