methyl 1-(3-fluoroanilino)cyclopentane-1-carboxylate

C13H16FNO2 — CID 54890364

IUPACmethyl 1-(3-fluoroanilino)cyclopentane-1-carboxylate
SMILESCOC(=O)C1(Nc2cccc(F)c2)CCCC1
InChIInChI=1S/C13H16FNO2/c1-17-12(16)13(7-2-3-8-13)15-11-6-4-5-10(14)9-11/h4-6,9,15H,2-3,7-8H2,1H3
InChIKeyZTPFXOMYQSJZPS-UHFFFAOYSA-N
MW237.27 g/mol
LogP2.72
Rot. Bonds3

About methyl 1-(3-fluoroanilino)cyclopentane-1-carboxylate

methyl 1-(3-fluoroanilino)cyclopentane-1-carboxylate (PubChem CID 54890364) has the molecular formula C13H16FNO2 and a molecular weight of 237.27 g/mol. Its IUPAC name is methyl 1-(3-fluoroanilino)cyclopentane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-(3-fluoroanilino)cyclopentane-1-carboxylate
PubChem CID54890364
Molecular FormulaC13H16FNO2
Molecular Weight237.27 g/mol
Exact Mass237.12
IUPAC Namemethyl 1-(3-fluoroanilino)cyclopentane-1-carboxylate
SMILESCOC(=O)C1(Nc2cccc(F)c2)CCCC1
InChIInChI=1S/C13H16FNO2/c1-17-12(16)13(7-2-3-8-13)15-11-6-4-5-10(14)9-11/h4-6,9,15H,2-3,7-8H2,1H3
InChIKeyZTPFXOMYQSJZPS-UHFFFAOYSA-N
XLogP2.72
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.27
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 1-(3-fluoroanilino)cyclobutane-1-carboxylate
CID 62389643
methyl 3-(3-fluoroanilino)thiolane-3-carboxylate
CID 54890269
methyl 1-(3-chloroanilino)-4,4-dimethylcycloheptane-1-carboxylate
CID 65085708
ethyl 1-(3-fluoroanilino)-4-methylcycloheptane-1-carboxylate
CID 65084951
methyl 1-(3-fluoroanilino)-2,3-dimethylcyclohexane-1-carboxylate
CID 64755367
ethyl 1-(3-fluoroanilino)-3-methylcyclohexane-1-carboxylate
CID 60993314
1-(3-fluoroanilino)-4-methylcycloheptane-1-carboxylic acid
CID 65084949
1-(3-fluoroanilino)-3-methylcyclopentane-1-carboxylic acid
CID 64514036
methyl 3-(3-chloroanilino)-1,1-dioxothiane-3-carboxylate
CID 63921869
methyl 1-(4-methoxyanilino)cyclohexane-1-carboxylate
CID 54890159
methyl 4-(3-fluoro-5-methylanilino)oxepane-4-carboxylate
CID 79050361
3-(3-fluoroanilino)-N-methylpyrrolidine-3-carboxamide;hydrochloride
CID 171697164

Frequently Asked Questions

What is the IUPAC name of methyl 1-(3-fluoroanilino)cyclopentane-1-carboxylate?
The IUPAC name of methyl 1-(3-fluoroanilino)cyclopentane-1-carboxylate (CID 54890364) is methyl 1-(3-fluoroanilino)cyclopentane-1-carboxylate.
What is the SMILES notation for methyl 1-(3-fluoroanilino)cyclopentane-1-carboxylate?
The canonical SMILES for methyl 1-(3-fluoroanilino)cyclopentane-1-carboxylate is COC(=O)C1(Nc2cccc(F)c2)CCCC1.
What is the InChIKey of methyl 1-(3-fluoroanilino)cyclopentane-1-carboxylate?
The InChIKey is ZTPFXOMYQSJZPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNO2/c1-17-12(16)13(7-2-3-8-13)15-11-6-4-5-10(14)9-11/h4-6,9,15H,2-3,7-8H2,1H3.
What are the key properties of methyl 1-(3-fluoroanilino)cyclopentane-1-carboxylate?
methyl 1-(3-fluoroanilino)cyclopentane-1-carboxylate has a molecular weight of 237.27 g/mol, XLogP of 2.72, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(3-fluoroanilino)cyclopentane-1-carboxylate is sourced from PubChem (CID 54890364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).