trans-(1S,3S)-3-[2-(2-fluorophenyl)ethylcarbamoyl]cyclohexane-1-carboxylic acid

C16H20FNO3 — CID 124552893

IUPACtrans-(1S,3S)-3-[2-(2-fluorophenyl)ethylcarbamoyl]cyclohexane-1-carboxylic acid
SMILESO=C(O)[C@H]1CCC[C@H](C(=O)NCCc2ccccc2F)C1
InChIInChI=1S/C16H20FNO3/c17-14-7-2-1-4-11(14)8-9-18-15(19)12-5-3-6-13(10-12)16(20)21/h1-2,4,7,12-13H,3,5-6,8-10H2,(H,18,19)(H,20,21)/t12-,13-/m0/s1
InChIKeyWGOIVFLDHDIVOQ-STQMWFEESA-N
MW293.34 g/mol
LogP2.38
Rot. Bonds5

About trans-(1S,3S)-3-[2-(2-fluorophenyl)ethylcarbamoyl]cyclohexane-1-carboxylic acid

trans-(1S,3S)-3-[2-(2-fluorophenyl)ethylcarbamoyl]cyclohexane-1-carboxylic acid (PubChem CID 124552893) has the molecular formula C16H20FNO3 and a molecular weight of 293.34 g/mol. Its IUPAC name is trans-(1S,3S)-3-[2-(2-fluorophenyl)ethylcarbamoyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,3S)-3-[2-(2-fluorophenyl)ethylcarbamoyl]cyclohexane-1-carboxylic acid
PubChem CID124552893
Molecular FormulaC16H20FNO3
Molecular Weight293.34 g/mol
Exact Mass293.14
IUPAC Nametrans-(1S,3S)-3-[2-(2-fluorophenyl)ethylcarbamoyl]cyclohexane-1-carboxylic acid
SMILESO=C(O)[C@H]1CCC[C@H](C(=O)NCCc2ccccc2F)C1
InChIInChI=1S/C16H20FNO3/c17-14-7-2-1-4-11(14)8-9-18-15(19)12-5-3-6-13(10-12)16(20)21/h1-2,4,7,12-13H,3,5-6,8-10H2,(H,18,19)(H,20,21)/t12-,13-/m0/s1
InChIKeyWGOIVFLDHDIVOQ-STQMWFEESA-N
XLogP2.38
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.34
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

cis-(1S,3R)-3-[2-(2-fluorophenyl)ethylcarbamoyl]cyclohexane-1-carboxylic acid
CID 124552892
N-[2-(2-fluorophenyl)ethyl]cyclohexanecarboxamide
CID 78792132
2-[2-(2-fluorophenyl)ethylcarbamoyl]cyclobutane-1-carboxylic acid
CID 120974497
3-amino-N-[2-(2-fluorophenyl)ethyl]cyclopentane-1-carboxamide
CID 66031268
3-[2-(4-fluorophenyl)ethylcarbamoyl]cyclohexane-1-carboxylic acid
CID 63790115
(1R)-N-[2-(2-fluorophenyl)ethyl]cyclohex-3-ene-1-carboxamide
CID 39911564
N-[2-(2-fluorophenyl)ethyl]-4-(pyrrolidine-1-carbonyl)cyclohexane-1-carboxamide
CID 109145613
1-acetyl-N-[2-(2-fluorophenyl)ethyl]piperidine-4-carboxamide
CID 9268566
1-(cyclopropanecarbonyl)-N-[2-(2-fluorophenyl)ethyl]piperidine-4-carboxamide
CID 39713860
cis-(1S,3R)-3-[2-(3,4-difluorophenoxy)ethylcarbamoyl]cyclohexane-1-carboxylic acid
CID 124614733
1-N-[2-(2-fluorophenyl)ethyl]-4-N-(1-phenylethyl)cyclohexane-1,4-dicarboxamide
CID 109148209
N-[2-(2-fluorophenyl)ethyl]-2-(pyrrolidine-1-carbonyl)cyclopropane-1-carboxamide
CID 109131828

Frequently Asked Questions

What is the IUPAC name of trans-(1S,3S)-3-[2-(2-fluorophenyl)ethylcarbamoyl]cyclohexane-1-carboxylic acid?
The IUPAC name of trans-(1S,3S)-3-[2-(2-fluorophenyl)ethylcarbamoyl]cyclohexane-1-carboxylic acid (CID 124552893) is trans-(1S,3S)-3-[2-(2-fluorophenyl)ethylcarbamoyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for trans-(1S,3S)-3-[2-(2-fluorophenyl)ethylcarbamoyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for trans-(1S,3S)-3-[2-(2-fluorophenyl)ethylcarbamoyl]cyclohexane-1-carboxylic acid is O=C(O)[C@H]1CCC[C@H](C(=O)NCCc2ccccc2F)C1.
What is the InChIKey of trans-(1S,3S)-3-[2-(2-fluorophenyl)ethylcarbamoyl]cyclohexane-1-carboxylic acid?
The InChIKey is WGOIVFLDHDIVOQ-STQMWFEESA-N. The full InChI is InChI=1S/C16H20FNO3/c17-14-7-2-1-4-11(14)8-9-18-15(19)12-5-3-6-13(10-12)16(20)21/h1-2,4,7,12-13H,3,5-6,8-10H2,(H,18,19)(H,20,21)/t12-,13-/m0/s1.
What are the key properties of trans-(1S,3S)-3-[2-(2-fluorophenyl)ethylcarbamoyl]cyclohexane-1-carboxylic acid?
trans-(1S,3S)-3-[2-(2-fluorophenyl)ethylcarbamoyl]cyclohexane-1-carboxylic acid has a molecular weight of 293.34 g/mol, XLogP of 2.38, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,3S)-3-[2-(2-fluorophenyl)ethylcarbamoyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 124552893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).