1-[amino-(5-fluoro-2-methoxyphenyl)methyl]cyclobutane-1-carboxylic acid

C13H16FNO3 — CID 116944054

IUPAC1-[amino-(5-fluoro-2-methoxyphenyl)methyl]cyclobutane-1-carboxylic acid
SMILESCOc1ccc(F)cc1C(N)C1(C(=O)O)CCC1
InChIInChI=1S/C13H16FNO3/c1-18-10-4-3-8(14)7-9(10)11(15)13(12(16)17)5-2-6-13/h3-4,7,11H,2,5-6,15H2,1H3,(H,16,17)
InChIKeyKLGIAPGXDBBMRS-UHFFFAOYSA-N
MW253.27 g/mol
LogP2.09
Rot. Bonds4

About 1-[amino-(5-fluoro-2-methoxyphenyl)methyl]cyclobutane-1-carboxylic acid

1-[amino-(5-fluoro-2-methoxyphenyl)methyl]cyclobutane-1-carboxylic acid (PubChem CID 116944054) has the molecular formula C13H16FNO3 and a molecular weight of 253.27 g/mol. Its IUPAC name is 1-[amino-(5-fluoro-2-methoxyphenyl)methyl]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-[amino-(5-fluoro-2-methoxyphenyl)methyl]cyclobutane-1-carboxylic acid
PubChem CID116944054
Molecular FormulaC13H16FNO3
Molecular Weight253.27 g/mol
Exact Mass253.11
IUPAC Name1-[amino-(5-fluoro-2-methoxyphenyl)methyl]cyclobutane-1-carboxylic acid
SMILESCOc1ccc(F)cc1C(N)C1(C(=O)O)CCC1
InChIInChI=1S/C13H16FNO3/c1-18-10-4-3-8(14)7-9(10)11(15)13(12(16)17)5-2-6-13/h3-4,7,11H,2,5-6,15H2,1H3,(H,16,17)
InChIKeyKLGIAPGXDBBMRS-UHFFFAOYSA-N
XLogP2.09
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 ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[amino-(5-fluoro-2-methoxyphenyl)methyl]cyclopropane-1-carboxylic acid
CID 116943063
3-[amino-(5-fluoro-2-methoxyphenyl)methyl]oxetane-3-carboxylic acid
CID 116944602
1-[amino-(5-chloro-2-methoxyphenyl)methyl]cyclobutane-1-carboxylic acid
CID 116944055
1-[(5-fluoro-2-methoxyphenyl)-(methylamino)methyl]cyclobutane-1-carboxylic acid
CID 116958937
1-(5-fluoro-2-methoxyphenyl)sulfanylcyclobutane-1-carboxylic acid
CID 116855414
3-[(5-fluoro-2-methoxyphenyl)-(methylamino)methyl]oxetane-3-carboxylic acid
CID 116959348
2,3-diamino-3-(5-fluoro-2-methoxyphenyl)propanoic acid
CID 116942190
4-amino-4-(5-fluoro-2-methoxyphenyl)butan-2-one
CID 116940506
[1-[(5-fluoro-2-methoxyphenyl)-(methylamino)methyl]cyclobutyl]methanol
CID 116959013
2-(5-fluoro-2-methoxyphenyl)propanoic acid
CID 79002336
(5-fluoro-2-methoxyphenyl)-[1-(methylaminomethyl)cyclopropyl]methanamine
CID 116943513
(E)-4-amino-4-(5-fluoro-2-methoxyphenyl)but-2-enoic acid
CID 116940824

Frequently Asked Questions

What is the IUPAC name of 1-[amino-(5-fluoro-2-methoxyphenyl)methyl]cyclobutane-1-carboxylic acid?
The IUPAC name of 1-[amino-(5-fluoro-2-methoxyphenyl)methyl]cyclobutane-1-carboxylic acid (CID 116944054) is 1-[amino-(5-fluoro-2-methoxyphenyl)methyl]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-[amino-(5-fluoro-2-methoxyphenyl)methyl]cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-[amino-(5-fluoro-2-methoxyphenyl)methyl]cyclobutane-1-carboxylic acid is COc1ccc(F)cc1C(N)C1(C(=O)O)CCC1.
What is the InChIKey of 1-[amino-(5-fluoro-2-methoxyphenyl)methyl]cyclobutane-1-carboxylic acid?
The InChIKey is KLGIAPGXDBBMRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNO3/c1-18-10-4-3-8(14)7-9(10)11(15)13(12(16)17)5-2-6-13/h3-4,7,11H,2,5-6,15H2,1H3,(H,16,17).
What are the key properties of 1-[amino-(5-fluoro-2-methoxyphenyl)methyl]cyclobutane-1-carboxylic acid?
1-[amino-(5-fluoro-2-methoxyphenyl)methyl]cyclobutane-1-carboxylic acid has a molecular weight of 253.27 g/mol, XLogP of 2.09, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[amino-(5-fluoro-2-methoxyphenyl)methyl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 116944054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).