5-[1-(aminomethyl)cyclobutyl]-3-fluoro-2-methoxybenzoic acid

C13H16FNO3 — CID 117385602

IUPAC5-[1-(aminomethyl)cyclobutyl]-3-fluoro-2-methoxybenzoic acid
SMILESCOc1c(F)cc(C2(CN)CCC2)cc1C(=O)O
InChIInChI=1S/C13H16FNO3/c1-18-11-9(12(16)17)5-8(6-10(11)14)13(7-15)3-2-4-13/h5-6H,2-4,7,15H2,1H3,(H,16,17)
InChIKeyBACNTFAUGPMUII-UHFFFAOYSA-N
MW253.27 g/mol
LogP1.91
Rot. Bonds4

About 5-[1-(aminomethyl)cyclobutyl]-3-fluoro-2-methoxybenzoic acid

5-[1-(aminomethyl)cyclobutyl]-3-fluoro-2-methoxybenzoic acid (PubChem CID 117385602) has the molecular formula C13H16FNO3 and a molecular weight of 253.27 g/mol. Its IUPAC name is 5-[1-(aminomethyl)cyclobutyl]-3-fluoro-2-methoxybenzoic acid.

Molecular Properties

Compound Name5-[1-(aminomethyl)cyclobutyl]-3-fluoro-2-methoxybenzoic acid
PubChem CID117385602
Molecular FormulaC13H16FNO3
Molecular Weight253.27 g/mol
Exact Mass253.11
IUPAC Name5-[1-(aminomethyl)cyclobutyl]-3-fluoro-2-methoxybenzoic acid
SMILESCOc1c(F)cc(C2(CN)CCC2)cc1C(=O)O
InChIInChI=1S/C13H16FNO3/c1-18-11-9(12(16)17)5-8(6-10(11)14)13(7-15)3-2-4-13/h5-6H,2-4,7,15H2,1H3,(H,16,17)
InChIKeyBACNTFAUGPMUII-UHFFFAOYSA-N
XLogP1.91
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.27
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-[1-(aminomethyl)cyclopentyl]-3-fluoro-2-methoxybenzoic acid
CID 117421579
5-[1-(aminomethyl)cyclohexyl]-3-fluoro-2-hydroxybenzoic acid
CID 117421573
[1-(3-fluoro-4-methoxy-5-methylphenyl)cyclopentyl]methanamine
CID 117347260
5-[1-(aminomethyl)cyclopropyl]-2,3-difluorobenzoic acid
CID 117326286
4-[1-(aminomethyl)cyclopentyl]-2,6-difluorobenzoic acid
CID 117390771
4-[1-(aminomethyl)cyclohexyl]-2,6-difluorobenzoic acid
CID 117426291
[1-(3-fluoro-4-methoxyphenyl)cyclobutyl]methanamine
CID 131328420
[1-(4-ethyl-3-fluoro-5-methoxyphenyl)cyclobutyl]methanamine
CID 117347270
[1-(3-fluoro-2-methoxy-5-methylphenyl)cyclobutyl]methanamine
CID 117320250
5-[1-(aminomethyl)cyclobutyl]-3-fluoro-2-methoxy-6-methylphenol
CID 117350816
[1-[3,5-difluoro-4-(methoxymethyl)phenyl]cyclopentyl]methanamine
CID 117391287
3-[1-(aminomethyl)cyclobutyl]-4-bromo-6-fluoro-2-methoxyphenol
CID 117489148

Frequently Asked Questions

What is the IUPAC name of 5-[1-(aminomethyl)cyclobutyl]-3-fluoro-2-methoxybenzoic acid?
The IUPAC name of 5-[1-(aminomethyl)cyclobutyl]-3-fluoro-2-methoxybenzoic acid (CID 117385602) is 5-[1-(aminomethyl)cyclobutyl]-3-fluoro-2-methoxybenzoic acid.
What is the SMILES notation for 5-[1-(aminomethyl)cyclobutyl]-3-fluoro-2-methoxybenzoic acid?
The canonical SMILES for 5-[1-(aminomethyl)cyclobutyl]-3-fluoro-2-methoxybenzoic acid is COc1c(F)cc(C2(CN)CCC2)cc1C(=O)O.
What is the InChIKey of 5-[1-(aminomethyl)cyclobutyl]-3-fluoro-2-methoxybenzoic acid?
The InChIKey is BACNTFAUGPMUII-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNO3/c1-18-11-9(12(16)17)5-8(6-10(11)14)13(7-15)3-2-4-13/h5-6H,2-4,7,15H2,1H3,(H,16,17).
What are the key properties of 5-[1-(aminomethyl)cyclobutyl]-3-fluoro-2-methoxybenzoic acid?
5-[1-(aminomethyl)cyclobutyl]-3-fluoro-2-methoxybenzoic acid has a molecular weight of 253.27 g/mol, XLogP of 1.91, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(aminomethyl)cyclobutyl]-3-fluoro-2-methoxybenzoic acid is sourced from PubChem (CID 117385602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).