1,1-Dimethylethyl 3-[(2-fluorophenyl)amino]propanoate

C13H18FNO2 — CID 19023587

IUPACtert-butyl 3-(2-fluoroanilino)propanoate
SMILESCC(C)(C)OC(=O)CCNC1=CC=CC=C1F
InChIInChI=1S/C13H18FNO2/c1-13(2,3)17-12(16)8-9-15-11-7-5-4-6-10(11)14/h4-7,15H,8-9H2,1-3H3
InChIKeySZVDCCVBCGZBCA-UHFFFAOYSA-N
MW239.29 g/mol
LogP3.40
Rot. Bonds6

About 1,1-Dimethylethyl 3-[(2-fluorophenyl)amino]propanoate

1,1-Dimethylethyl 3-[(2-fluorophenyl)amino]propanoate (PubChem CID 19023587) has the molecular formula C13H18FNO2 and a molecular weight of 239.29 g/mol. Its IUPAC name is tert-butyl 3-(2-fluoroanilino)propanoate.

Molecular Properties

Compound Name1,1-Dimethylethyl 3-[(2-fluorophenyl)amino]propanoate
PubChem CID19023587
Molecular FormulaC13H18FNO2
Molecular Weight239.29 g/mol
Exact Mass239.13
IUPAC Nametert-butyl 3-(2-fluoroanilino)propanoate
SMILESCC(C)(C)OC(=O)CCNC1=CC=CC=C1F
InChIInChI=1S/C13H18FNO2/c1-13(2,3)17-12(16)8-9-15-11-7-5-4-6-10(11)14/h4-7,15H,8-9H2,1-3H3
InChIKeySZVDCCVBCGZBCA-UHFFFAOYSA-N
XLogP3.40
TPSA38.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity250

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.29
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1,1-Dimethylethyl 3-[(2-fluorophenyl)amino]propanoate 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

N-Phenyl-beta-alanine
CID 244082
beta-Alanine, N-ethyl-N-phenyl-, methyl ester
CID 88966
(4-Fluoroanilino)acetic acid
CID 1133296
N-Methylanilinium trifluoroacetate
CID 2724109
(2-Fluoroanilino)acetic acid
CID 5171030
N-Phenyl-beta-alanine methyl ester
CID 89103
Ethyl 2-(4-fluoroanilino)acetate
CID 711751
beta-Alanine, N-(3-methoxy-3-oxopropyl)-N-phenyl-, methyl ester
CID 104594
Aniline derivative
CID 139070881
Ethyl 2-[(4-fluorophenyl)amino]propanoate
CID 13532087
3-[(3-Fluorophenyl)amino]propanoic acid
CID 17244968
Methyl 2-[(4-fluorophenyl)amino]propanoate
CID 18913672

Frequently Asked Questions

What is the IUPAC name of 1,1-Dimethylethyl 3-[(2-fluorophenyl)amino]propanoate?
The IUPAC name of 1,1-Dimethylethyl 3-[(2-fluorophenyl)amino]propanoate (CID 19023587) is tert-butyl 3-(2-fluoroanilino)propanoate.
What is the SMILES notation for 1,1-Dimethylethyl 3-[(2-fluorophenyl)amino]propanoate?
The canonical SMILES for 1,1-Dimethylethyl 3-[(2-fluorophenyl)amino]propanoate is CC(C)(C)OC(=O)CCNC1=CC=CC=C1F.
What is the InChIKey of 1,1-Dimethylethyl 3-[(2-fluorophenyl)amino]propanoate?
The InChIKey is SZVDCCVBCGZBCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FNO2/c1-13(2,3)17-12(16)8-9-15-11-7-5-4-6-10(11)14/h4-7,15H,8-9H2,1-3H3.
What are the key properties of 1,1-Dimethylethyl 3-[(2-fluorophenyl)amino]propanoate?
1,1-Dimethylethyl 3-[(2-fluorophenyl)amino]propanoate has a molecular weight of 239.29 g/mol, XLogP of 3.40, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-Dimethylethyl 3-[(2-fluorophenyl)amino]propanoate is sourced from PubChem (CID 19023587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).