2-(cyclopropylamino)-2-(3-fluoro-4-methoxyphenyl)propanoic acid

C13H16FNO3 — CID 43754500

IUPAC2-(cyclopropylamino)-2-(3-fluoro-4-methoxyphenyl)propanoic acid
SMILESCOc1ccc(C(C)(NC2CC2)C(=O)O)cc1F
InChIInChI=1S/C13H16FNO3/c1-13(12(16)17,15-9-4-5-9)8-3-6-11(18-2)10(14)7-8/h3,6-7,9,15H,4-5H2,1-2H3,(H,16,17)
InChIKeyXWIJTUOICMAJNW-UHFFFAOYSA-N
MW253.27 g/mol
LogP1.89
Rot. Bonds5

About 2-(cyclopropylamino)-2-(3-fluoro-4-methoxyphenyl)propanoic acid

2-(cyclopropylamino)-2-(3-fluoro-4-methoxyphenyl)propanoic acid (PubChem CID 43754500) has the molecular formula C13H16FNO3 and a molecular weight of 253.27 g/mol. Its IUPAC name is 2-(cyclopropylamino)-2-(3-fluoro-4-methoxyphenyl)propanoic acid.

Molecular Properties

Compound Name2-(cyclopropylamino)-2-(3-fluoro-4-methoxyphenyl)propanoic acid
PubChem CID43754500
Molecular FormulaC13H16FNO3
Molecular Weight253.27 g/mol
Exact Mass253.11
IUPAC Name2-(cyclopropylamino)-2-(3-fluoro-4-methoxyphenyl)propanoic acid
SMILESCOc1ccc(C(C)(NC2CC2)C(=O)O)cc1F
InChIInChI=1S/C13H16FNO3/c1-13(12(16)17,15-9-4-5-9)8-3-6-11(18-2)10(14)7-8/h3,6-7,9,15H,4-5H2,1-2H3,(H,16,17)
InChIKeyXWIJTUOICMAJNW-UHFFFAOYSA-N
XLogP1.89
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.27
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(cyclohexylamino)-2-(3-fluoro-4-methoxyphenyl)propanoic acid
CID 60998426
methyl 2-(cyclopentylamino)-2-(3-fluoro-4-methoxyphenyl)propanoate
CID 60998641
2-(3-fluoro-4-methoxyphenyl)-2-(2-methylpropylamino)propanoic acid
CID 61003000
2-(cyclopropylamino)-2-(4-hydroxyphenyl)propanoic acid
CID 43754473
2-(cyclohexylamino)-2-(3-fluoro-4-methoxyphenyl)propan-1-ol
CID 61046929
2-(1,3-benzodioxol-5-yl)-2-(cyclopropylamino)propanoic acid
CID 43754410
methyl 2-(3-fluoro-4-methoxyphenyl)-2-hydroxypropanoate
CID 62214650
2-(3-fluoro-4-methoxyphenyl)-2-(propan-2-ylamino)propanamide
CID 60788030
2-(azepan-1-yl)-2-(3-fluoro-4-methoxyphenyl)propanoic acid
CID 61057480
2-[acetyl(ethyl)amino]-2-(3-fluoro-4-methoxyphenyl)propanoic acid
CID 63701432
methyl 2-(3-fluoro-4-methoxyphenyl)-2-(propylamino)propanoate
CID 60796252
2-(cycloheptylamino)-2-(4-methylsulfanylphenyl)propanoic acid
CID 60997964

Frequently Asked Questions

What is the IUPAC name of 2-(cyclopropylamino)-2-(3-fluoro-4-methoxyphenyl)propanoic acid?
The IUPAC name of 2-(cyclopropylamino)-2-(3-fluoro-4-methoxyphenyl)propanoic acid (CID 43754500) is 2-(cyclopropylamino)-2-(3-fluoro-4-methoxyphenyl)propanoic acid.
What is the SMILES notation for 2-(cyclopropylamino)-2-(3-fluoro-4-methoxyphenyl)propanoic acid?
The canonical SMILES for 2-(cyclopropylamino)-2-(3-fluoro-4-methoxyphenyl)propanoic acid is COc1ccc(C(C)(NC2CC2)C(=O)O)cc1F.
What is the InChIKey of 2-(cyclopropylamino)-2-(3-fluoro-4-methoxyphenyl)propanoic acid?
The InChIKey is XWIJTUOICMAJNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNO3/c1-13(12(16)17,15-9-4-5-9)8-3-6-11(18-2)10(14)7-8/h3,6-7,9,15H,4-5H2,1-2H3,(H,16,17).
What are the key properties of 2-(cyclopropylamino)-2-(3-fluoro-4-methoxyphenyl)propanoic acid?
2-(cyclopropylamino)-2-(3-fluoro-4-methoxyphenyl)propanoic acid has a molecular weight of 253.27 g/mol, XLogP of 1.89, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopropylamino)-2-(3-fluoro-4-methoxyphenyl)propanoic acid is sourced from PubChem (CID 43754500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).