2-[(3,4-difluorophenyl)methyl]-4-oxo-4-[(2S)-pyrrolidin-2-yl]butanoic acid

C15H17F2NO3 — CID 159379761

IUPAC2-[(3,4-difluorophenyl)methyl]-4-oxo-4-[(2S)-pyrrolidin-2-yl]butanoic acid
SMILESO=C(O)C(CC(=O)[C@@H]1CCCN1)Cc1ccc(F)c(F)c1
InChIInChI=1S/C15H17F2NO3/c16-11-4-3-9(7-12(11)17)6-10(15(20)21)8-14(19)13-2-1-5-18-13/h3-4,7,10,13,18H,1-2,5-6,8H2,(H,20,21)/t10?,13-/m0/s1
InChIKeyLKTJEYYEWMUSGR-HQVZTVAUSA-N
MW297.30 g/mol
LogP1.92
Rot. Bonds6

About 2-[(3,4-difluorophenyl)methyl]-4-oxo-4-[(2S)-pyrrolidin-2-yl]butanoic acid

2-[(3,4-difluorophenyl)methyl]-4-oxo-4-[(2S)-pyrrolidin-2-yl]butanoic acid (PubChem CID 159379761) has the molecular formula C15H17F2NO3 and a molecular weight of 297.30 g/mol. Its IUPAC name is 2-[(3,4-difluorophenyl)methyl]-4-oxo-4-[(2S)-pyrrolidin-2-yl]butanoic acid.

Molecular Properties

Compound Name2-[(3,4-difluorophenyl)methyl]-4-oxo-4-[(2S)-pyrrolidin-2-yl]butanoic acid
PubChem CID159379761
Molecular FormulaC15H17F2NO3
Molecular Weight297.30 g/mol
Exact Mass297.12
IUPAC Name2-[(3,4-difluorophenyl)methyl]-4-oxo-4-[(2S)-pyrrolidin-2-yl]butanoic acid
SMILESO=C(O)C(CC(=O)[C@@H]1CCCN1)Cc1ccc(F)c(F)c1
InChIInChI=1S/C15H17F2NO3/c16-11-4-3-9(7-12(11)17)6-10(15(20)21)8-14(19)13-2-1-5-18-13/h3-4,7,10,13,18H,1-2,5-6,8H2,(H,20,21)/t10?,13-/m0/s1
InChIKeyLKTJEYYEWMUSGR-HQVZTVAUSA-N
XLogP1.92
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.30
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(4S)-4-(Phenylmethyl)-L-proline
CID 10104399
(2S)-3-phenyl-2-[(3R)-pyrrolidin-3-yl]propanoic acid
CID 155369489
(2S,4S)-4-[(2,5-difluorophenyl)methyl]pyrrolidine-2-carboxylic acid
CID 9991916
(2S,4S)-4-[(2,3-difluorophenyl)methyl]pyrrolidine-2-carboxylic acid
CID 9991917
(S)-5-Amino-4-oxo-6-phenyl-hexanoic acid
CID 11775677
(4S)-4-[(3-fluorophenyl)methyl]-L-Proline hydrochloride
CID 54584744
(2S,4R)-4-(3-Fluorobenzyl)pyrrolidine-2-carboxylic acid
CID 2761968
(4S)-4-Phenyl-L-proline
CID 12805582
(2S,3S,4S)-3-Carboxymethyl-4-[1-(4-fluoro-phenyl)-vinyl]-pyrrolidine-2-carboxylic acid
CID 10708836
5,9-Diamino-2-benzyl-4-oxo-nonanoic acid
CID 14542143
5-Amino-2-benzyl-7-methyl-4-oxo-octanoic acid
CID 14542149
(5R)-5-amino-2-benzyl-7-methyl-4-oxooctanoic acid
CID 14542151

Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-difluorophenyl)methyl]-4-oxo-4-[(2S)-pyrrolidin-2-yl]butanoic acid?
The IUPAC name of 2-[(3,4-difluorophenyl)methyl]-4-oxo-4-[(2S)-pyrrolidin-2-yl]butanoic acid (CID 159379761) is 2-[(3,4-difluorophenyl)methyl]-4-oxo-4-[(2S)-pyrrolidin-2-yl]butanoic acid.
What is the SMILES notation for 2-[(3,4-difluorophenyl)methyl]-4-oxo-4-[(2S)-pyrrolidin-2-yl]butanoic acid?
The canonical SMILES for 2-[(3,4-difluorophenyl)methyl]-4-oxo-4-[(2S)-pyrrolidin-2-yl]butanoic acid is O=C(O)C(CC(=O)[C@@H]1CCCN1)Cc1ccc(F)c(F)c1.
What is the InChIKey of 2-[(3,4-difluorophenyl)methyl]-4-oxo-4-[(2S)-pyrrolidin-2-yl]butanoic acid?
The InChIKey is LKTJEYYEWMUSGR-HQVZTVAUSA-N. The full InChI is InChI=1S/C15H17F2NO3/c16-11-4-3-9(7-12(11)17)6-10(15(20)21)8-14(19)13-2-1-5-18-13/h3-4,7,10,13,18H,1-2,5-6,8H2,(H,20,21)/t10?,13-/m0/s1.
What are the key properties of 2-[(3,4-difluorophenyl)methyl]-4-oxo-4-[(2S)-pyrrolidin-2-yl]butanoic acid?
2-[(3,4-difluorophenyl)methyl]-4-oxo-4-[(2S)-pyrrolidin-2-yl]butanoic acid has a molecular weight of 297.30 g/mol, XLogP of 1.92, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-difluorophenyl)methyl]-4-oxo-4-[(2S)-pyrrolidin-2-yl]butanoic acid is sourced from PubChem (CID 159379761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).