3-(3-fluorophenyl)-2-methyl-2-(prop-2-ynylamino)propanoic acid

C13H14FNO2 — CID 114832162

IUPAC3-(3-fluorophenyl)-2-methyl-2-(prop-2-ynylamino)propanoic acid
SMILESC#CCNC(C)(Cc1cccc(F)c1)C(=O)O
InChIInChI=1S/C13H14FNO2/c1-3-7-15-13(2,12(16)17)9-10-5-4-6-11(14)8-10/h1,4-6,8,15H,7,9H2,2H3,(H,16,17)
InChIKeyDVIQDTMOVGUEKP-UHFFFAOYSA-N
MW235.26 g/mol
LogP1.43
Rot. Bonds5

About 3-(3-fluorophenyl)-2-methyl-2-(prop-2-ynylamino)propanoic acid

3-(3-fluorophenyl)-2-methyl-2-(prop-2-ynylamino)propanoic acid (PubChem CID 114832162) has the molecular formula C13H14FNO2 and a molecular weight of 235.26 g/mol. Its IUPAC name is 3-(3-fluorophenyl)-2-methyl-2-(prop-2-ynylamino)propanoic acid.

Molecular Properties

Compound Name3-(3-fluorophenyl)-2-methyl-2-(prop-2-ynylamino)propanoic acid
PubChem CID114832162
Molecular FormulaC13H14FNO2
Molecular Weight235.26 g/mol
Exact Mass235.10
IUPAC Name3-(3-fluorophenyl)-2-methyl-2-(prop-2-ynylamino)propanoic acid
SMILESC#CCNC(C)(Cc1cccc(F)c1)C(=O)O
InChIInChI=1S/C13H14FNO2/c1-3-7-15-13(2,12(16)17)9-10-5-4-6-11(14)8-10/h1,4-6,8,15H,7,9H2,2H3,(H,16,17)
InChIKeyDVIQDTMOVGUEKP-UHFFFAOYSA-N
XLogP1.43
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.26
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 3-(3-fluorophenyl)-2-methyl-2-(prop-2-ynylamino)propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(cyclohexylamino)-3-(3-fluorophenyl)-2-methylpropanoic acid
CID 114832131
2-cyclopropyl-3-(3-fluorophenyl)-2-methylpropanoic acid
CID 83153866
(2S)-2-acetamido-3-(3-fluorophenyl)-2-methylpropanamide
CID 10799935
ethyl (2R)-2-acetamido-3-(3-fluorophenyl)-2-methylpropanoate
CID 10587890
2-fluoro-4-(3-fluorophenyl)-2-methylbutanoic acid
CID 83855515
2-(dipropylamino)-3-(3-fluorophenyl)-2-methylpropanoic acid
CID 84752374
3-(2-methoxyphenyl)-2-methyl-2-(prop-2-ynylamino)propanoic acid
CID 61341210
2-(cyclopropylmethylamino)-3-(3-fluorophenyl)-2-methylpropanamide
CID 114831942
2-[(3-fluorophenyl)methylcarbamoylamino]-2-methylbutanoic acid
CID 16794312
(2S)-2-(hydroxyamino)-2-methyl-3-phenylpropanoic acid
CID 88787436
methyl 2-(cyclopropylamino)-3-(3-fluorophenyl)-2-methylpropanoate
CID 114832026
[(2S)-1-(3-fluorophenyl)-2-(hydroxymethyl)-3,3-dimethylbutan-2-yl]carbamic acid
CID 67069204

Frequently Asked Questions

What is the IUPAC name of 3-(3-fluorophenyl)-2-methyl-2-(prop-2-ynylamino)propanoic acid?
The IUPAC name of 3-(3-fluorophenyl)-2-methyl-2-(prop-2-ynylamino)propanoic acid (CID 114832162) is 3-(3-fluorophenyl)-2-methyl-2-(prop-2-ynylamino)propanoic acid.
What is the SMILES notation for 3-(3-fluorophenyl)-2-methyl-2-(prop-2-ynylamino)propanoic acid?
The canonical SMILES for 3-(3-fluorophenyl)-2-methyl-2-(prop-2-ynylamino)propanoic acid is C#CCNC(C)(Cc1cccc(F)c1)C(=O)O.
What is the InChIKey of 3-(3-fluorophenyl)-2-methyl-2-(prop-2-ynylamino)propanoic acid?
The InChIKey is DVIQDTMOVGUEKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FNO2/c1-3-7-15-13(2,12(16)17)9-10-5-4-6-11(14)8-10/h1,4-6,8,15H,7,9H2,2H3,(H,16,17).
What are the key properties of 3-(3-fluorophenyl)-2-methyl-2-(prop-2-ynylamino)propanoic acid?
3-(3-fluorophenyl)-2-methyl-2-(prop-2-ynylamino)propanoic acid has a molecular weight of 235.26 g/mol, XLogP of 1.43, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluorophenyl)-2-methyl-2-(prop-2-ynylamino)propanoic acid is sourced from PubChem (CID 114832162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).