(2S,4S)-4-[(2,5-difluorophenoxy)methyl]pyrrolidine-2-carboxylic acid

C12H13F2NO3 — CID 10332669

IUPAC(2S,4S)-4-[(2,5-difluorophenoxy)methyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@H](COc2cc(F)ccc2F)CN1
InChIInChI=1S/C12H13F2NO3/c13-8-1-2-9(14)11(4-8)18-6-7-3-10(12(16)17)15-5-7/h1-2,4,7,10,15H,3,5-6H2,(H,16,17)/t7-,10-/m0/s1
InChIKeyJYONFSGPGOMJGQ-XVKPBYJWSA-N
MW257.24 g/mol
LogP1.41
Rot. Bonds4

About (2S,4S)-4-[(2,5-difluorophenoxy)methyl]pyrrolidine-2-carboxylic acid

(2S,4S)-4-[(2,5-difluorophenoxy)methyl]pyrrolidine-2-carboxylic acid (PubChem CID 10332669) has the molecular formula C12H13F2NO3 and a molecular weight of 257.24 g/mol. Its IUPAC name is (2S,4S)-4-[(2,5-difluorophenoxy)methyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4S)-4-[(2,5-difluorophenoxy)methyl]pyrrolidine-2-carboxylic acid
PubChem CID10332669
Molecular FormulaC12H13F2NO3
Molecular Weight257.24 g/mol
Exact Mass257.09
IUPAC Name(2S,4S)-4-[(2,5-difluorophenoxy)methyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@H](COc2cc(F)ccc2F)CN1
InChIInChI=1S/C12H13F2NO3/c13-8-1-2-9(14)11(4-8)18-6-7-3-10(12(16)17)15-5-7/h1-2,4,7,10,15H,3,5-6H2,(H,16,17)/t7-,10-/m0/s1
InChIKeyJYONFSGPGOMJGQ-XVKPBYJWSA-N
XLogP1.41
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.24
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-[(2,5-difluorophenoxy)methyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4S)-4-[(2,5-difluorophenoxy)methyl]pyrrolidine-2-carboxylic acid (CID 10332669) is (2S,4S)-4-[(2,5-difluorophenoxy)methyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4S)-4-[(2,5-difluorophenoxy)methyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4S)-4-[(2,5-difluorophenoxy)methyl]pyrrolidine-2-carboxylic acid is O=C(O)[C@@H]1C[C@H](COc2cc(F)ccc2F)CN1.
What is the InChIKey of (2S,4S)-4-[(2,5-difluorophenoxy)methyl]pyrrolidine-2-carboxylic acid?
The InChIKey is JYONFSGPGOMJGQ-XVKPBYJWSA-N. The full InChI is InChI=1S/C12H13F2NO3/c13-8-1-2-9(14)11(4-8)18-6-7-3-10(12(16)17)15-5-7/h1-2,4,7,10,15H,3,5-6H2,(H,16,17)/t7-,10-/m0/s1.
What are the key properties of (2S,4S)-4-[(2,5-difluorophenoxy)methyl]pyrrolidine-2-carboxylic acid?
(2S,4S)-4-[(2,5-difluorophenoxy)methyl]pyrrolidine-2-carboxylic acid has a molecular weight of 257.24 g/mol, XLogP of 1.41, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-4-[(2,5-difluorophenoxy)methyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 10332669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).