1-[[3-(difluoromethyl)phenyl]methyl]pyrrolidine-3-carboxylic acid

C13H15F2NO2 — CID 115529626

IUPAC1-[[3-(difluoromethyl)phenyl]methyl]pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CCN(Cc2cccc(C(F)F)c2)C1
InChIInChI=1S/C13H15F2NO2/c14-12(15)10-3-1-2-9(6-10)7-16-5-4-11(8-16)13(17)18/h1-3,6,11-12H,4-5,7-8H2,(H,17,18)
InChIKeyNOYSFHIHOZZAQI-UHFFFAOYSA-N
MW255.26 g/mol
LogP2.53
Rot. Bonds4

About 1-[[3-(difluoromethyl)phenyl]methyl]pyrrolidine-3-carboxylic acid

1-[[3-(difluoromethyl)phenyl]methyl]pyrrolidine-3-carboxylic acid (PubChem CID 115529626) has the molecular formula C13H15F2NO2 and a molecular weight of 255.26 g/mol. Its IUPAC name is 1-[[3-(difluoromethyl)phenyl]methyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[3-(difluoromethyl)phenyl]methyl]pyrrolidine-3-carboxylic acid
PubChem CID115529626
Molecular FormulaC13H15F2NO2
Molecular Weight255.26 g/mol
Exact Mass255.11
IUPAC Name1-[[3-(difluoromethyl)phenyl]methyl]pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CCN(Cc2cccc(C(F)F)c2)C1
InChIInChI=1S/C13H15F2NO2/c14-12(15)10-3-1-2-9(6-10)7-16-5-4-11(8-16)13(17)18/h1-3,6,11-12H,4-5,7-8H2,(H,17,18)
InChIKeyNOYSFHIHOZZAQI-UHFFFAOYSA-N
XLogP2.53
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.26
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-[[3-(difluoromethyl)phenyl]methyl]pyrrolidine-3-carboxylic 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

1-[(3-chlorophenyl)methyl]pyrrolidine-3-carboxylic acid
CID 51063843
(3S)-1-[(3-chlorophenyl)methyl]pyrrolidine-3-carboxylic acid
CID 28875744
1-[(3-hydroxyphenyl)methyl]piperidine-3-carboxylic acid
CID 24904650
1-[(3-ethoxyphenyl)methyl]pyrrolidine-3-carboxylic acid
CID 65066222
1-[(3-nitrophenyl)methyl]pyrrolidine-3-carboxylic acid;hydrochloride
CID 119903936
(2S)-6-[[3-(difluoromethyl)phenyl]methyl]-6-azaspiro[2.5]octane-2-carboxylic acid
CID 164636493
(3S)-1-[(4-bromo-3-fluorophenyl)methyl]pyrrolidine-3-carboxylic acid
CID 124596596
1-[(3-carboxyphenyl)methyl]piperidine-4-carboxylic acid
CID 82162737
(3R)-1-[[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxylic acid
CID 24904811
1-[[3-(3-methylbutoxy)phenyl]methyl]piperidine-3-carboxylic acid
CID 4016440
(3R)-1-[(2S)-2-phenylpropyl]pyrrolidine-3-carboxylic acid
CID 129413679
fluoro 1-benzylpyrrolidine-3-carboxylate
CID 143050363

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(difluoromethyl)phenyl]methyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[[3-(difluoromethyl)phenyl]methyl]pyrrolidine-3-carboxylic acid (CID 115529626) is 1-[[3-(difluoromethyl)phenyl]methyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[[3-(difluoromethyl)phenyl]methyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[[3-(difluoromethyl)phenyl]methyl]pyrrolidine-3-carboxylic acid is O=C(O)C1CCN(Cc2cccc(C(F)F)c2)C1.
What is the InChIKey of 1-[[3-(difluoromethyl)phenyl]methyl]pyrrolidine-3-carboxylic acid?
The InChIKey is NOYSFHIHOZZAQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F2NO2/c14-12(15)10-3-1-2-9(6-10)7-16-5-4-11(8-16)13(17)18/h1-3,6,11-12H,4-5,7-8H2,(H,17,18).
What are the key properties of 1-[[3-(difluoromethyl)phenyl]methyl]pyrrolidine-3-carboxylic acid?
1-[[3-(difluoromethyl)phenyl]methyl]pyrrolidine-3-carboxylic acid has a molecular weight of 255.26 g/mol, XLogP of 2.53, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(difluoromethyl)phenyl]methyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 115529626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).