cis-(1R,2S)-2-[(4-fluorophenyl)methylcarbamoyl]cyclohexane-1-carboxylic acid

C15H18FNO3 — CID 887867

IUPACcis-(1R,2S)-2-[(4-fluorophenyl)methylcarbamoyl]cyclohexane-1-carboxylic acid
SMILESO=C(NCc1ccc(F)cc1)[C@H]1CCCC[C@H]1C(=O)O
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)/t12-,13+/m0/s1
InChIKeySEXWSPKTAVZREN-QWHCGFSZSA-N
MW279.31 g/mol
LogP2.33
Rot. Bonds4

About cis-(1R,2S)-2-[(4-fluorophenyl)methylcarbamoyl]cyclohexane-1-carboxylic acid

cis-(1R,2S)-2-[(4-fluorophenyl)methylcarbamoyl]cyclohexane-1-carboxylic acid (PubChem CID 887867) has the molecular formula C15H18FNO3 and a molecular weight of 279.31 g/mol. Its IUPAC name is cis-(1R,2S)-2-[(4-fluorophenyl)methylcarbamoyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1R,2S)-2-[(4-fluorophenyl)methylcarbamoyl]cyclohexane-1-carboxylic acid
PubChem CID887867
Molecular FormulaC15H18FNO3
Molecular Weight279.31 g/mol
Exact Mass279.13
IUPAC Namecis-(1R,2S)-2-[(4-fluorophenyl)methylcarbamoyl]cyclohexane-1-carboxylic acid
SMILESO=C(NCc1ccc(F)cc1)[C@H]1CCCC[C@H]1C(=O)O
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)/t12-,13+/m0/s1
InChIKeySEXWSPKTAVZREN-QWHCGFSZSA-N
XLogP2.33
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.31
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(4-fluorophenyl)methylcarbamoyl]cyclohexane-1-carboxylic acid
CID 2933604
trans-(1S,2S)-2-[(4-fluorophenyl)methylcarbamoyl]cyclohexane-1-carboxylate
CID 6593035
2-[[4-(4-fluorophenyl)sulfanylphenyl]methylcarbamoyl]cyclobutane-1-carboxylic acid
CID 120977365
2-[(4-fluorophenyl)methylcarbamoyl]cyclopropane-1-carboxylic acid
CID 60792836
cis-(1R,2S)-2-[(2,5-difluorophenyl)methylcarbamoyl]cyclohexane-1-carboxylic acid
CID 129379157
2-[(3-chloro-4-fluorophenyl)methylcarbamoyl]cyclohexane-1-carboxylic acid
CID 62537256
2-[(2,5-difluorophenyl)methylcarbamoyl]cyclopentane-1-carboxylic acid
CID 103978789
2-[(2-bromo-5-fluorophenyl)methylcarbamoyl]cyclohexane-1-carboxylic acid
CID 61016926
trans-(1S,2S)-2-[[4-(4-chlorophenoxy)phenyl]methylcarbamoyl]cyclohexane-1-carboxylic acid
CID 42339176
3-[(4-fluorophenyl)methylcarbamoyl]bicyclo[2.2.2]octane-2-carboxylic acid
CID 6466809
N-[(4-fluorophenyl)methyl]piperidine-2-carboxamide
CID 11615609
(1R,2S,3S,4R)-3-[(4-fluorophenyl)methylcarbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid
CID 98211115

Frequently Asked Questions

What is the IUPAC name of cis-(1R,2S)-2-[(4-fluorophenyl)methylcarbamoyl]cyclohexane-1-carboxylic acid?
The IUPAC name of cis-(1R,2S)-2-[(4-fluorophenyl)methylcarbamoyl]cyclohexane-1-carboxylic acid (CID 887867) is cis-(1R,2S)-2-[(4-fluorophenyl)methylcarbamoyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for cis-(1R,2S)-2-[(4-fluorophenyl)methylcarbamoyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for cis-(1R,2S)-2-[(4-fluorophenyl)methylcarbamoyl]cyclohexane-1-carboxylic acid is O=C(NCc1ccc(F)cc1)[C@H]1CCCC[C@H]1C(=O)O.
What is the InChIKey of cis-(1R,2S)-2-[(4-fluorophenyl)methylcarbamoyl]cyclohexane-1-carboxylic acid?
The InChIKey is SEXWSPKTAVZREN-QWHCGFSZSA-N. 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)/t12-,13+/m0/s1.
What are the key properties of cis-(1R,2S)-2-[(4-fluorophenyl)methylcarbamoyl]cyclohexane-1-carboxylic acid?
cis-(1R,2S)-2-[(4-fluorophenyl)methylcarbamoyl]cyclohexane-1-carboxylic acid has a molecular weight of 279.31 g/mol, XLogP of 2.33, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2S)-2-[(4-fluorophenyl)methylcarbamoyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 887867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).