6-[[(1S)-1-(4-fluorophenyl)ethyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid

C16H18FNO3 — CID 81351475

IUPAC6-[[(1S)-1-(4-fluorophenyl)ethyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESC[C@H](NC(=O)C1CC=CCC1C(=O)O)c1ccc(F)cc1
InChIInChI=1S/C16H18FNO3/c1-10(11-6-8-12(17)9-7-11)18-15(19)13-4-2-3-5-14(13)16(20)21/h2-3,6-10,13-14H,4-5H2,1H3,(H,18,19)(H,20,21)/t10-,13?,14?/m0/s1
InChIKeyQGFKMAUBACDVMN-FNBIGBAISA-N
MW291.32 g/mol
LogP2.67
Rot. Bonds4

About 6-[[(1S)-1-(4-fluorophenyl)ethyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid

6-[[(1S)-1-(4-fluorophenyl)ethyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid (PubChem CID 81351475) has the molecular formula C16H18FNO3 and a molecular weight of 291.32 g/mol. Its IUPAC name is 6-[[(1S)-1-(4-fluorophenyl)ethyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name6-[[(1S)-1-(4-fluorophenyl)ethyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
PubChem CID81351475
Molecular FormulaC16H18FNO3
Molecular Weight291.32 g/mol
Exact Mass291.13
IUPAC Name6-[[(1S)-1-(4-fluorophenyl)ethyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESC[C@H](NC(=O)C1CC=CCC1C(=O)O)c1ccc(F)cc1
InChIInChI=1S/C16H18FNO3/c1-10(11-6-8-12(17)9-7-11)18-15(19)13-4-2-3-5-14(13)16(20)21/h2-3,6-10,13-14H,4-5H2,1H3,(H,18,19)(H,20,21)/t10-,13?,14?/m0/s1
InChIKeyQGFKMAUBACDVMN-FNBIGBAISA-N
XLogP2.67
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.32
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(1S,6S)-6-[[(1R)-1-(4-methylphenyl)ethyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 27475382
(1S,6R)-6-(1-phenylethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 103710093
(1S,6S)-6-[[(1R)-1-(4-bromophenyl)ethyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 93035492
(1S,6R)-6-[1-(3-fluorophenyl)ethylcarbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 103710105
6-[1-(4-methoxyphenyl)ethylcarbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 17262888
6-[[(1R)-1-pyridin-4-ylethyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 81404994
3-[1-(4-fluorophenyl)ethylcarbamoyl]cyclohexane-1-carboxylic acid
CID 63783147
6-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylcarbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 45331244
N-[(1R)-1-(4-fluorophenyl)ethyl]-4-methylpyrrolidine-3-carboxamide
CID 81349399
(1S,6R)-6-[[(1S)-1-(3-bromophenyl)ethyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 104962593
2-[1-[4-[(4-fluorobenzoyl)amino]phenyl]ethylcarbamoyl]cyclopropane-1-carboxylic acid
CID 119182088
(1S,6R)-6-[[(1R)-1-(furan-2-yl)ethyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 93037484

Frequently Asked Questions

What is the IUPAC name of 6-[[(1S)-1-(4-fluorophenyl)ethyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of 6-[[(1S)-1-(4-fluorophenyl)ethyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid (CID 81351475) is 6-[[(1S)-1-(4-fluorophenyl)ethyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for 6-[[(1S)-1-(4-fluorophenyl)ethyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for 6-[[(1S)-1-(4-fluorophenyl)ethyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid is C[C@H](NC(=O)C1CC=CCC1C(=O)O)c1ccc(F)cc1.
What is the InChIKey of 6-[[(1S)-1-(4-fluorophenyl)ethyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The InChIKey is QGFKMAUBACDVMN-FNBIGBAISA-N. The full InChI is InChI=1S/C16H18FNO3/c1-10(11-6-8-12(17)9-7-11)18-15(19)13-4-2-3-5-14(13)16(20)21/h2-3,6-10,13-14H,4-5H2,1H3,(H,18,19)(H,20,21)/t10-,13?,14?/m0/s1.
What are the key properties of 6-[[(1S)-1-(4-fluorophenyl)ethyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
6-[[(1S)-1-(4-fluorophenyl)ethyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid has a molecular weight of 291.32 g/mol, XLogP of 2.67, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(1S)-1-(4-fluorophenyl)ethyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 81351475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).