2-[(2S,3S)-3-(4-fluorophenyl)oxiran-2-yl]pyrrolidine-1-carboxylic acid

C13H14FNO3 — CID 155434176

IUPAC2-[(2S,3S)-3-(4-fluorophenyl)oxiran-2-yl]pyrrolidine-1-carboxylic acid
SMILESO=C(O)N1CCCC1[C@@H]1O[C@H]1c1ccc(F)cc1
InChIInChI=1S/C13H14FNO3/c14-9-5-3-8(4-6-9)11-12(18-11)10-2-1-7-15(10)13(16)17/h3-6,10-12H,1-2,7H2,(H,16,17)/t10?,11-,12-/m0/s1
InChIKeyLAXMJVBWXHPOJA-RAMGSTBQSA-N
MW251.26 g/mol
LogP2.41
Rot. Bonds2

About 2-[(2S,3S)-3-(4-fluorophenyl)oxiran-2-yl]pyrrolidine-1-carboxylic acid

2-[(2S,3S)-3-(4-fluorophenyl)oxiran-2-yl]pyrrolidine-1-carboxylic acid (PubChem CID 155434176) has the molecular formula C13H14FNO3 and a molecular weight of 251.26 g/mol. Its IUPAC name is 2-[(2S,3S)-3-(4-fluorophenyl)oxiran-2-yl]pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name2-[(2S,3S)-3-(4-fluorophenyl)oxiran-2-yl]pyrrolidine-1-carboxylic acid
PubChem CID155434176
Molecular FormulaC13H14FNO3
Molecular Weight251.26 g/mol
Exact Mass251.10
IUPAC Name2-[(2S,3S)-3-(4-fluorophenyl)oxiran-2-yl]pyrrolidine-1-carboxylic acid
SMILESO=C(O)N1CCCC1[C@@H]1O[C@H]1c1ccc(F)cc1
InChIInChI=1S/C13H14FNO3/c14-9-5-3-8(4-6-9)11-12(18-11)10-2-1-7-15(10)13(16)17/h3-6,10-12H,1-2,7H2,(H,16,17)/t10?,11-,12-/m0/s1
InChIKeyLAXMJVBWXHPOJA-RAMGSTBQSA-N
XLogP2.41
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.26
LogP ≤ 52.41
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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Related Compounds

2-[(2S,3S)-3-(2,3-difluorophenyl)oxiran-2-yl]pyrrolidine-1-carboxylic acid
CID 134282106
3-amino-2-(4-fluorophenyl)piperidine-1-carboxylic acid
CID 138597714
2-(4-fluorophenyl)sulfanylpiperidine-1-carboxylic acid
CID 155023933
(2S,3S)-3-(4-fluorophenyl)-2-formylpyrrolidine-1-carboxylic acid
CID 118089137
2-(4-fluoroanilino)piperidine-1-carboxylic acid
CID 90887307
1-[2-(4-fluorophenyl)pyrrolidin-1-yl]-2-methylpropan-1-one
CID 50747022
(2-cyclopropylpyrrolidin-1-yl)-(4-fluorophenyl)methanone
CID 110871773
(3-fluorophenyl)-[2-(4-fluorophenyl)pyrrolidin-1-yl]methanone
CID 50747006
(2R)-1-[2-(4-fluorophenyl)cyclopropanecarbonyl]pyrrolidine-2-carboxylic acid
CID 119370609
1-[2-(4-fluorophenyl)cyclopropanecarbonyl]pyrrolidine-2-carboxylic acid
CID 119355577
5-[2-(4-fluorophenyl)pyrrolidine-1-carbonyl]-2-phenyl-1H-pyrazol-3-one
CID 56892164
2-(4-cyano-3-fluorophenyl)pyrrolidine-1-carboxylic acid
CID 126482568

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3S)-3-(4-fluorophenyl)oxiran-2-yl]pyrrolidine-1-carboxylic acid?
The IUPAC name of 2-[(2S,3S)-3-(4-fluorophenyl)oxiran-2-yl]pyrrolidine-1-carboxylic acid (CID 155434176) is 2-[(2S,3S)-3-(4-fluorophenyl)oxiran-2-yl]pyrrolidine-1-carboxylic acid.
What is the SMILES notation for 2-[(2S,3S)-3-(4-fluorophenyl)oxiran-2-yl]pyrrolidine-1-carboxylic acid?
The canonical SMILES for 2-[(2S,3S)-3-(4-fluorophenyl)oxiran-2-yl]pyrrolidine-1-carboxylic acid is O=C(O)N1CCCC1[C@@H]1O[C@H]1c1ccc(F)cc1.
What is the InChIKey of 2-[(2S,3S)-3-(4-fluorophenyl)oxiran-2-yl]pyrrolidine-1-carboxylic acid?
The InChIKey is LAXMJVBWXHPOJA-RAMGSTBQSA-N. The full InChI is InChI=1S/C13H14FNO3/c14-9-5-3-8(4-6-9)11-12(18-11)10-2-1-7-15(10)13(16)17/h3-6,10-12H,1-2,7H2,(H,16,17)/t10?,11-,12-/m0/s1.
What are the key properties of 2-[(2S,3S)-3-(4-fluorophenyl)oxiran-2-yl]pyrrolidine-1-carboxylic acid?
2-[(2S,3S)-3-(4-fluorophenyl)oxiran-2-yl]pyrrolidine-1-carboxylic acid has a molecular weight of 251.26 g/mol, XLogP of 2.41, 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-(4-fluorophenyl)oxiran-2-yl]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 155434176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).