3-(cyclohexanecarbonylamino)-3-(2-fluorophenyl)propanoic acid

C16H20FNO3 — CID 166313098

IUPAC3-(cyclohexanecarbonylamino)-3-(2-fluorophenyl)propanoic acid
SMILESO=C(O)CC(NC(=O)C1CCCCC1)c1ccccc1F
InChIInChI=1S/C16H20FNO3/c17-13-9-5-4-8-12(13)14(10-15(19)20)18-16(21)11-6-2-1-3-7-11/h4-5,8-9,11,14H,1-3,6-7,10H2,(H,18,21)(H,19,20)
InChIKeyCQVZPVSDIUVMSQ-UHFFFAOYSA-N
MW293.34 g/mol
LogP3.04
Rot. Bonds5

About 3-(cyclohexanecarbonylamino)-3-(2-fluorophenyl)propanoic acid

3-(cyclohexanecarbonylamino)-3-(2-fluorophenyl)propanoic acid (PubChem CID 166313098) has the molecular formula C16H20FNO3 and a molecular weight of 293.34 g/mol. Its IUPAC name is 3-(cyclohexanecarbonylamino)-3-(2-fluorophenyl)propanoic acid.

Molecular Properties

Compound Name3-(cyclohexanecarbonylamino)-3-(2-fluorophenyl)propanoic acid
PubChem CID166313098
Molecular FormulaC16H20FNO3
Molecular Weight293.34 g/mol
Exact Mass293.14
IUPAC Name3-(cyclohexanecarbonylamino)-3-(2-fluorophenyl)propanoic acid
SMILESO=C(O)CC(NC(=O)C1CCCCC1)c1ccccc1F
InChIInChI=1S/C16H20FNO3/c17-13-9-5-4-8-12(13)14(10-15(19)20)18-16(21)11-6-2-1-3-7-11/h4-5,8-9,11,14H,1-3,6-7,10H2,(H,18,21)(H,19,20)
InChIKeyCQVZPVSDIUVMSQ-UHFFFAOYSA-N
XLogP3.04
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 ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(3R)-3-[[1-(cyclopropanecarbonyl)piperidine-4-carbonyl]amino]-3-(2-fluorophenyl)propanoic acid
CID 97274460
3-(cyclooctanecarbonylamino)-3-(4-fluorophenyl)propanoic acid
CID 120513053
(3S)-3-(4-chlorophenyl)-3-(cyclohexanecarbonylamino)propanoic acid
CID 718076
3-(4-chlorophenyl)-3-(cyclopentanecarbonylamino)propanoic acid
CID 45431108
(3R)-3-(cyclohexanecarbonylamino)-3-phenylpropanoate
CID 8022396
3-(carbamoylamino)-N-cyclohexyl-3-(2-fluorophenyl)propanamide
CID 42953252
N-(2-hydroxy-1-phenylethyl)cyclobutanecarboxamide
CID 63184812
N-[(1S)-2-hydroxy-1-phenylethyl]cyclobutanecarboxamide
CID 103945021
N-[cyano-(2-fluorophenyl)methyl]cyclopropanecarboxamide
CID 82114013
(3R)-3-(2-chlorophenyl)-3-[[(1S,2R)-2-methylcyclopropanecarbonyl]amino]propanoic acid
CID 124736619
3-(cyclohexanecarbonylamino)-3-(3,4-dimethoxyphenyl)propanoic acid
CID 3621497
(3S)-3-[[(1S,5S)-bicyclo[3.1.0]hexane-6-carbonyl]amino]-3-(2-methylphenyl)propanoic acid
CID 98271190

Frequently Asked Questions

What is the IUPAC name of 3-(cyclohexanecarbonylamino)-3-(2-fluorophenyl)propanoic acid?
The IUPAC name of 3-(cyclohexanecarbonylamino)-3-(2-fluorophenyl)propanoic acid (CID 166313098) is 3-(cyclohexanecarbonylamino)-3-(2-fluorophenyl)propanoic acid.
What is the SMILES notation for 3-(cyclohexanecarbonylamino)-3-(2-fluorophenyl)propanoic acid?
The canonical SMILES for 3-(cyclohexanecarbonylamino)-3-(2-fluorophenyl)propanoic acid is O=C(O)CC(NC(=O)C1CCCCC1)c1ccccc1F.
What is the InChIKey of 3-(cyclohexanecarbonylamino)-3-(2-fluorophenyl)propanoic acid?
The InChIKey is CQVZPVSDIUVMSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20FNO3/c17-13-9-5-4-8-12(13)14(10-15(19)20)18-16(21)11-6-2-1-3-7-11/h4-5,8-9,11,14H,1-3,6-7,10H2,(H,18,21)(H,19,20).
What are the key properties of 3-(cyclohexanecarbonylamino)-3-(2-fluorophenyl)propanoic acid?
3-(cyclohexanecarbonylamino)-3-(2-fluorophenyl)propanoic acid has a molecular weight of 293.34 g/mol, XLogP of 3.04, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclohexanecarbonylamino)-3-(2-fluorophenyl)propanoic acid is sourced from PubChem (CID 166313098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).