(2S,4R)-1-[(3,4-difluorophenyl)methyl]-4-hydroxypyrrolidine-2-carboxylic acid

C12H13F2NO3 — CID 67774272

IUPAC(2S,4R)-1-[(3,4-difluorophenyl)methyl]-4-hydroxypyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@@H](O)CN1Cc1ccc(F)c(F)c1
InChIInChI=1S/C12H13F2NO3/c13-9-2-1-7(3-10(9)14)5-15-6-8(16)4-11(15)12(17)18/h1-3,8,11,16H,4-6H2,(H,17,18)/t8-,11+/m1/s1
InChIKeyVBAADEWGZYVPFK-KCJUWKMLSA-N
MW257.24 g/mol
LogP0.98
Rot. Bonds3

About (2S,4R)-1-[(3,4-difluorophenyl)methyl]-4-hydroxypyrrolidine-2-carboxylic acid

(2S,4R)-1-[(3,4-difluorophenyl)methyl]-4-hydroxypyrrolidine-2-carboxylic acid (PubChem CID 67774272) has the molecular formula C12H13F2NO3 and a molecular weight of 257.24 g/mol. Its IUPAC name is (2S,4R)-1-[(3,4-difluorophenyl)methyl]-4-hydroxypyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-1-[(3,4-difluorophenyl)methyl]-4-hydroxypyrrolidine-2-carboxylic acid
PubChem CID67774272
Molecular FormulaC12H13F2NO3
Molecular Weight257.24 g/mol
Exact Mass257.09
IUPAC Name(2S,4R)-1-[(3,4-difluorophenyl)methyl]-4-hydroxypyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@@H](O)CN1Cc1ccc(F)c(F)c1
InChIInChI=1S/C12H13F2NO3/c13-9-2-1-7(3-10(9)14)5-15-6-8(16)4-11(15)12(17)18/h1-3,8,11,16H,4-6H2,(H,17,18)/t8-,11+/m1/s1
InChIKeyVBAADEWGZYVPFK-KCJUWKMLSA-N
XLogP0.98
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.24
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(3,4-difluorophenyl)methyl]-4-hydroxypyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4R)-1-[(3,4-difluorophenyl)methyl]-4-hydroxypyrrolidine-2-carboxylic acid (CID 67774272) is (2S,4R)-1-[(3,4-difluorophenyl)methyl]-4-hydroxypyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4R)-1-[(3,4-difluorophenyl)methyl]-4-hydroxypyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4R)-1-[(3,4-difluorophenyl)methyl]-4-hydroxypyrrolidine-2-carboxylic acid is O=C(O)[C@@H]1C[C@@H](O)CN1Cc1ccc(F)c(F)c1.
What is the InChIKey of (2S,4R)-1-[(3,4-difluorophenyl)methyl]-4-hydroxypyrrolidine-2-carboxylic acid?
The InChIKey is VBAADEWGZYVPFK-KCJUWKMLSA-N. The full InChI is InChI=1S/C12H13F2NO3/c13-9-2-1-7(3-10(9)14)5-15-6-8(16)4-11(15)12(17)18/h1-3,8,11,16H,4-6H2,(H,17,18)/t8-,11+/m1/s1.
What are the key properties of (2S,4R)-1-[(3,4-difluorophenyl)methyl]-4-hydroxypyrrolidine-2-carboxylic acid?
(2S,4R)-1-[(3,4-difluorophenyl)methyl]-4-hydroxypyrrolidine-2-carboxylic acid has a molecular weight of 257.24 g/mol, XLogP of 0.98, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[(3,4-difluorophenyl)methyl]-4-hydroxypyrrolidine-2-carboxylic acid is sourced from PubChem (CID 67774272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).