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

C12H13F2NO2 — CID 53398141

IUPAC2-[(3,4-difluorophenyl)methyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)C1(Cc2ccc(F)c(F)c2)CCCN1
InChIInChI=1S/C12H13F2NO2/c13-9-3-2-8(6-10(9)14)7-12(11(16)17)4-1-5-15-12/h2-3,6,15H,1,4-5,7H2,(H,16,17)
InChIKeyXRJDXNUDLMKKQI-UHFFFAOYSA-N
MW241.24 g/mol
LogP1.71
Rot. Bonds3

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

2-[(3,4-difluorophenyl)methyl]pyrrolidine-2-carboxylic acid (PubChem CID 53398141) has the molecular formula C12H13F2NO2 and a molecular weight of 241.24 g/mol. Its IUPAC name is 2-[(3,4-difluorophenyl)methyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name2-[(3,4-difluorophenyl)methyl]pyrrolidine-2-carboxylic acid
PubChem CID53398141
Molecular FormulaC12H13F2NO2
Molecular Weight241.24 g/mol
Exact Mass241.09
IUPAC Name2-[(3,4-difluorophenyl)methyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)C1(Cc2ccc(F)c(F)c2)CCCN1
InChIInChI=1S/C12H13F2NO2/c13-9-3-2-8(6-10(9)14)7-12(11(16)17)4-1-5-15-12/h2-3,6,15H,1,4-5,7H2,(H,16,17)
InChIKeyXRJDXNUDLMKKQI-UHFFFAOYSA-N
XLogP1.71
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 ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

p-Fluorophenylalanine
CID 4654
4-fluoro-L-phenylalanine
CID 716312
N-Acetyl-4-fluorophenylalanine
CID 2733295
N-Methylphenylalanine
CID 6951135
2-(Methylamino)-3-phenylpropanoic acid
CID 4657542
Pro-Phe
CID 6351946
3-Fluorophenylalanine
CID 9976
N-Acetyl-2-fluoro-3-phenyl-DL-alanine
CID 99935
(4S)-4-(Phenylmethyl)-L-proline
CID 10104399
3,4-Difluoro-L-phenylalanine
CID 716295
4-Fluorophenylalanine, D-
CID 716314
5-Oxo-3-phenylpyrrolidine-2-carboxylic acid
CID 5307343

Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-difluorophenyl)methyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 2-[(3,4-difluorophenyl)methyl]pyrrolidine-2-carboxylic acid (CID 53398141) is 2-[(3,4-difluorophenyl)methyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 2-[(3,4-difluorophenyl)methyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 2-[(3,4-difluorophenyl)methyl]pyrrolidine-2-carboxylic acid is O=C(O)C1(Cc2ccc(F)c(F)c2)CCCN1.
What is the InChIKey of 2-[(3,4-difluorophenyl)methyl]pyrrolidine-2-carboxylic acid?
The InChIKey is XRJDXNUDLMKKQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F2NO2/c13-9-3-2-8(6-10(9)14)7-12(11(16)17)4-1-5-15-12/h2-3,6,15H,1,4-5,7H2,(H,16,17).
What are the key properties of 2-[(3,4-difluorophenyl)methyl]pyrrolidine-2-carboxylic acid?
2-[(3,4-difluorophenyl)methyl]pyrrolidine-2-carboxylic acid has a molecular weight of 241.24 g/mol, XLogP of 1.71, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-difluorophenyl)methyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 53398141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).