2-methyl-2-(1,3-thiazol-4-yl)pyrrolidine-3-carboxylic acid

C9H12N2O2S — CID 112710339

IUPAC2-methyl-2-(1,3-thiazol-4-yl)pyrrolidine-3-carboxylic acid
SMILESCC1(c2cscn2)NCCC1C(=O)O
InChIInChI=1S/C9H12N2O2S/c1-9(7-4-14-5-10-7)6(8(12)13)2-3-11-9/h4-6,11H,2-3H2,1H3,(H,12,13)
InChIKeyHOCUPEYCBRCSME-UHFFFAOYSA-N
MW212.27 g/mol
LogP1.05
Rot. Bonds2

About 2-methyl-2-(1,3-thiazol-4-yl)pyrrolidine-3-carboxylic acid

2-methyl-2-(1,3-thiazol-4-yl)pyrrolidine-3-carboxylic acid (PubChem CID 112710339) has the molecular formula C9H12N2O2S and a molecular weight of 212.27 g/mol. Its IUPAC name is 2-methyl-2-(1,3-thiazol-4-yl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name2-methyl-2-(1,3-thiazol-4-yl)pyrrolidine-3-carboxylic acid
PubChem CID112710339
Molecular FormulaC9H12N2O2S
Molecular Weight212.27 g/mol
Exact Mass212.06
IUPAC Name2-methyl-2-(1,3-thiazol-4-yl)pyrrolidine-3-carboxylic acid
SMILESCC1(c2cscn2)NCCC1C(=O)O
InChIInChI=1S/C9H12N2O2S/c1-9(7-4-14-5-10-7)6(8(12)13)2-3-11-9/h4-6,11H,2-3H2,1H3,(H,12,13)
InChIKeyHOCUPEYCBRCSME-UHFFFAOYSA-N
XLogP1.05
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.27
LogP ≤ 51.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-(1,3-thiazol-4-yl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 2-methyl-2-(1,3-thiazol-4-yl)pyrrolidine-3-carboxylic acid (CID 112710339) is 2-methyl-2-(1,3-thiazol-4-yl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 2-methyl-2-(1,3-thiazol-4-yl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 2-methyl-2-(1,3-thiazol-4-yl)pyrrolidine-3-carboxylic acid is CC1(c2cscn2)NCCC1C(=O)O.
What is the InChIKey of 2-methyl-2-(1,3-thiazol-4-yl)pyrrolidine-3-carboxylic acid?
The InChIKey is HOCUPEYCBRCSME-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O2S/c1-9(7-4-14-5-10-7)6(8(12)13)2-3-11-9/h4-6,11H,2-3H2,1H3,(H,12,13).
What are the key properties of 2-methyl-2-(1,3-thiazol-4-yl)pyrrolidine-3-carboxylic acid?
2-methyl-2-(1,3-thiazol-4-yl)pyrrolidine-3-carboxylic acid has a molecular weight of 212.27 g/mol, XLogP of 1.05, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-(1,3-thiazol-4-yl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 112710339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).