4-[(3,4-difluorophenyl)methyl]pyrrolidine-2-carboxylic acid

C12H13F2NO2 — CID 53398259

IUPAC4-[(3,4-difluorophenyl)methyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)C1CC(Cc2ccc(F)c(F)c2)CN1
InChIInChI=1S/C12H13F2NO2/c13-9-2-1-7(4-10(9)14)3-8-5-11(12(16)17)15-6-8/h1-2,4,8,11,15H,3,5-6H2,(H,16,17)
InChIKeyBTEOPQVSZPLYIX-UHFFFAOYSA-N
MW241.24 g/mol
LogP1.57
Rot. Bonds3

About 4-[(3,4-difluorophenyl)methyl]pyrrolidine-2-carboxylic acid

4-[(3,4-difluorophenyl)methyl]pyrrolidine-2-carboxylic acid (PubChem CID 53398259) has the molecular formula C12H13F2NO2 and a molecular weight of 241.24 g/mol. Its IUPAC name is 4-[(3,4-difluorophenyl)methyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name4-[(3,4-difluorophenyl)methyl]pyrrolidine-2-carboxylic acid
PubChem CID53398259
Molecular FormulaC12H13F2NO2
Molecular Weight241.24 g/mol
Exact Mass241.09
IUPAC Name4-[(3,4-difluorophenyl)methyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)C1CC(Cc2ccc(F)c(F)c2)CN1
InChIInChI=1S/C12H13F2NO2/c13-9-2-1-7(4-10(9)14)3-8-5-11(12(16)17)15-6-8/h1-2,4,8,11,15H,3,5-6H2,(H,16,17)
InChIKeyBTEOPQVSZPLYIX-UHFFFAOYSA-N
XLogP1.57
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.24
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-4-[(4-chlorophenyl)methyl]pyrrolidine-2-carboxylic acid;hydrochloride
CID 77174815
4-[(3-hydroxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 117270170
4-[(4-phenylphenyl)methyl]pyrrolidine-2-carboxylic acid;hydrochloride
CID 53398298
(2S,4R)-4-[(2-fluorophenyl)methyl]pyrrolidine-2-carboxylic acid
CID 2761966
(2S)-4-(pyridin-4-ylmethyl)pyrrolidine-2-carboxylic acid
CID 70546491
4-[(2-fluorophenyl)methyl]pyrrolidine-2-carboxylic acid;hydrochloride
CID 53398207
(2R,4S)-4-[(4-cyanophenyl)methyl]pyrrolidine-2-carboxylic acid;hydrochloride
CID 133114737
(2S,4R)-4-[(3-cyanophenyl)methyl]pyrrolidine-2-carboxylic acid
CID 2762037
trans-(1R,2R)-2-[(3,4-difluorophenyl)methyl]cyclopropane-1-carboxylic acid
CID 99993220
(2S)-4-[[3-(azetidine-1-carbonyl)phenyl]methyl]pyrrolidine-2-carboxylic acid
CID 175552088
2-[2-[(3,4-difluorophenyl)methyl]piperidin-4-yl]acetic acid
CID 174722897
4-[(2-fluoro-4-pyridinyl)methyl]pyrrolidine-2-carboxamide
CID 175909680

Frequently Asked Questions

What is the IUPAC name of 4-[(3,4-difluorophenyl)methyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 4-[(3,4-difluorophenyl)methyl]pyrrolidine-2-carboxylic acid (CID 53398259) is 4-[(3,4-difluorophenyl)methyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 4-[(3,4-difluorophenyl)methyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 4-[(3,4-difluorophenyl)methyl]pyrrolidine-2-carboxylic acid is O=C(O)C1CC(Cc2ccc(F)c(F)c2)CN1.
What is the InChIKey of 4-[(3,4-difluorophenyl)methyl]pyrrolidine-2-carboxylic acid?
The InChIKey is BTEOPQVSZPLYIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F2NO2/c13-9-2-1-7(4-10(9)14)3-8-5-11(12(16)17)15-6-8/h1-2,4,8,11,15H,3,5-6H2,(H,16,17).
What are the key properties of 4-[(3,4-difluorophenyl)methyl]pyrrolidine-2-carboxylic acid?
4-[(3,4-difluorophenyl)methyl]pyrrolidine-2-carboxylic acid has a molecular weight of 241.24 g/mol, XLogP of 1.57, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,4-difluorophenyl)methyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 53398259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).