(2R)-4,4-difluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidine-2-carboxylic acid

C9H10F2N2O2S — CID 154846056

IUPAC(2R)-4,4-difluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@H]1CC(F)(F)CN1Cc1nccs1
InChIInChI=1S/C9H10F2N2O2S/c10-9(11)3-6(8(14)15)13(5-9)4-7-12-1-2-16-7/h1-2,6H,3-5H2,(H,14,15)/t6-/m1/s1
InChIKeyXRZDLIVABDRKHE-ZCFIWIBFSA-N
MW248.25 g/mol
LogP1.44
Rot. Bonds3

About (2R)-4,4-difluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidine-2-carboxylic acid

(2R)-4,4-difluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidine-2-carboxylic acid (PubChem CID 154846056) has the molecular formula C9H10F2N2O2S and a molecular weight of 248.25 g/mol. Its IUPAC name is (2R)-4,4-difluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2R)-4,4-difluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidine-2-carboxylic acid
PubChem CID154846056
Molecular FormulaC9H10F2N2O2S
Molecular Weight248.25 g/mol
Exact Mass248.04
IUPAC Name(2R)-4,4-difluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@H]1CC(F)(F)CN1Cc1nccs1
InChIInChI=1S/C9H10F2N2O2S/c10-9(11)3-6(8(14)15)13(5-9)4-7-12-1-2-16-7/h1-2,6H,3-5H2,(H,14,15)/t6-/m1/s1
InChIKeyXRZDLIVABDRKHE-ZCFIWIBFSA-N
XLogP1.44
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.25
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R)-4,4-difluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of (2R)-4,4-difluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidine-2-carboxylic acid (CID 154846056) is (2R)-4,4-difluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2R)-4,4-difluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2R)-4,4-difluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidine-2-carboxylic acid is O=C(O)[C@H]1CC(F)(F)CN1Cc1nccs1.
What is the InChIKey of (2R)-4,4-difluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidine-2-carboxylic acid?
The InChIKey is XRZDLIVABDRKHE-ZCFIWIBFSA-N. The full InChI is InChI=1S/C9H10F2N2O2S/c10-9(11)3-6(8(14)15)13(5-9)4-7-12-1-2-16-7/h1-2,6H,3-5H2,(H,14,15)/t6-/m1/s1.
What are the key properties of (2R)-4,4-difluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidine-2-carboxylic acid?
(2R)-4,4-difluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidine-2-carboxylic acid has a molecular weight of 248.25 g/mol, XLogP of 1.44, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4,4-difluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 154846056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).