(2S)-3-(3,4-difluorophenyl)-2-methoxypyrrolidine-1-carboxylic acid

C12H13F2NO3 — CID 67416223

IUPAC(2S)-3-(3,4-difluorophenyl)-2-methoxypyrrolidine-1-carboxylic acid
SMILESCO[C@H]1C(c2ccc(F)c(F)c2)CCN1C(=O)O
InChIInChI=1S/C12H13F2NO3/c1-18-11-8(4-5-15(11)12(16)17)7-2-3-9(13)10(14)6-7/h2-3,6,8,11H,4-5H2,1H3,(H,16,17)/t8?,11-/m0/s1
InChIKeyPQCYDDYAESWQAS-LYNSQETBSA-N
MW257.24 g/mol
LogP2.40
Rot. Bonds2

About (2S)-3-(3,4-difluorophenyl)-2-methoxypyrrolidine-1-carboxylic acid

(2S)-3-(3,4-difluorophenyl)-2-methoxypyrrolidine-1-carboxylic acid (PubChem CID 67416223) has the molecular formula C12H13F2NO3 and a molecular weight of 257.24 g/mol. Its IUPAC name is (2S)-3-(3,4-difluorophenyl)-2-methoxypyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(2S)-3-(3,4-difluorophenyl)-2-methoxypyrrolidine-1-carboxylic acid
PubChem CID67416223
Molecular FormulaC12H13F2NO3
Molecular Weight257.24 g/mol
Exact Mass257.09
IUPAC Name(2S)-3-(3,4-difluorophenyl)-2-methoxypyrrolidine-1-carboxylic acid
SMILESCO[C@H]1C(c2ccc(F)c(F)c2)CCN1C(=O)O
InChIInChI=1S/C12H13F2NO3/c1-18-11-8(4-5-15(11)12(16)17)7-2-3-9(13)10(14)6-7/h2-3,6,8,11H,4-5H2,1H3,(H,16,17)/t8?,11-/m0/s1
InChIKeyPQCYDDYAESWQAS-LYNSQETBSA-N
XLogP2.40
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.24
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-(3,4-difluorophenyl)-2-methoxypyrrolidine-1-carboxylic acid?
The IUPAC name of (2S)-3-(3,4-difluorophenyl)-2-methoxypyrrolidine-1-carboxylic acid (CID 67416223) is (2S)-3-(3,4-difluorophenyl)-2-methoxypyrrolidine-1-carboxylic acid.
What is the SMILES notation for (2S)-3-(3,4-difluorophenyl)-2-methoxypyrrolidine-1-carboxylic acid?
The canonical SMILES for (2S)-3-(3,4-difluorophenyl)-2-methoxypyrrolidine-1-carboxylic acid is CO[C@H]1C(c2ccc(F)c(F)c2)CCN1C(=O)O.
What is the InChIKey of (2S)-3-(3,4-difluorophenyl)-2-methoxypyrrolidine-1-carboxylic acid?
The InChIKey is PQCYDDYAESWQAS-LYNSQETBSA-N. The full InChI is InChI=1S/C12H13F2NO3/c1-18-11-8(4-5-15(11)12(16)17)7-2-3-9(13)10(14)6-7/h2-3,6,8,11H,4-5H2,1H3,(H,16,17)/t8?,11-/m0/s1.
What are the key properties of (2S)-3-(3,4-difluorophenyl)-2-methoxypyrrolidine-1-carboxylic acid?
(2S)-3-(3,4-difluorophenyl)-2-methoxypyrrolidine-1-carboxylic acid has a molecular weight of 257.24 g/mol, XLogP of 2.40, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(3,4-difluorophenyl)-2-methoxypyrrolidine-1-carboxylic acid is sourced from PubChem (CID 67416223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).