2-[(2S,3S)-3-(2,3-difluorophenyl)oxiran-2-yl]pyrrolidine-1-carboxylic acid

C13H13F2NO3 — CID 134282106

IUPAC2-[(2S,3S)-3-(2,3-difluorophenyl)oxiran-2-yl]pyrrolidine-1-carboxylic acid
SMILESO=C(O)N1CCCC1[C@@H]1O[C@H]1c1cccc(F)c1F
InChIInChI=1S/C13H13F2NO3/c14-8-4-1-3-7(10(8)15)11-12(19-11)9-5-2-6-16(9)13(17)18/h1,3-4,9,11-12H,2,5-6H2,(H,17,18)/t9?,11-,12-/m0/s1
InChIKeyGAJIXLAVFKFZSZ-WEBCLNCGSA-N
MW269.25 g/mol
LogP2.55
Rot. Bonds2

About 2-[(2S,3S)-3-(2,3-difluorophenyl)oxiran-2-yl]pyrrolidine-1-carboxylic acid

2-[(2S,3S)-3-(2,3-difluorophenyl)oxiran-2-yl]pyrrolidine-1-carboxylic acid (PubChem CID 134282106) has the molecular formula C13H13F2NO3 and a molecular weight of 269.25 g/mol. Its IUPAC name is 2-[(2S,3S)-3-(2,3-difluorophenyl)oxiran-2-yl]pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name2-[(2S,3S)-3-(2,3-difluorophenyl)oxiran-2-yl]pyrrolidine-1-carboxylic acid
PubChem CID134282106
Molecular FormulaC13H13F2NO3
Molecular Weight269.25 g/mol
Exact Mass269.09
IUPAC Name2-[(2S,3S)-3-(2,3-difluorophenyl)oxiran-2-yl]pyrrolidine-1-carboxylic acid
SMILESO=C(O)N1CCCC1[C@@H]1O[C@H]1c1cccc(F)c1F
InChIInChI=1S/C13H13F2NO3/c14-8-4-1-3-7(10(8)15)11-12(19-11)9-5-2-6-16(9)13(17)18/h1,3-4,9,11-12H,2,5-6H2,(H,17,18)/t9?,11-,12-/m0/s1
InChIKeyGAJIXLAVFKFZSZ-WEBCLNCGSA-N
XLogP2.55
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.25
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3S)-3-(2,3-difluorophenyl)oxiran-2-yl]pyrrolidine-1-carboxylic acid?
The IUPAC name of 2-[(2S,3S)-3-(2,3-difluorophenyl)oxiran-2-yl]pyrrolidine-1-carboxylic acid (CID 134282106) is 2-[(2S,3S)-3-(2,3-difluorophenyl)oxiran-2-yl]pyrrolidine-1-carboxylic acid.
What is the SMILES notation for 2-[(2S,3S)-3-(2,3-difluorophenyl)oxiran-2-yl]pyrrolidine-1-carboxylic acid?
The canonical SMILES for 2-[(2S,3S)-3-(2,3-difluorophenyl)oxiran-2-yl]pyrrolidine-1-carboxylic acid is O=C(O)N1CCCC1[C@@H]1O[C@H]1c1cccc(F)c1F.
What is the InChIKey of 2-[(2S,3S)-3-(2,3-difluorophenyl)oxiran-2-yl]pyrrolidine-1-carboxylic acid?
The InChIKey is GAJIXLAVFKFZSZ-WEBCLNCGSA-N. The full InChI is InChI=1S/C13H13F2NO3/c14-8-4-1-3-7(10(8)15)11-12(19-11)9-5-2-6-16(9)13(17)18/h1,3-4,9,11-12H,2,5-6H2,(H,17,18)/t9?,11-,12-/m0/s1.
What are the key properties of 2-[(2S,3S)-3-(2,3-difluorophenyl)oxiran-2-yl]pyrrolidine-1-carboxylic acid?
2-[(2S,3S)-3-(2,3-difluorophenyl)oxiran-2-yl]pyrrolidine-1-carboxylic acid has a molecular weight of 269.25 g/mol, XLogP of 2.55, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,3S)-3-(2,3-difluorophenyl)oxiran-2-yl]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 134282106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).