(4R)-2-(3-methylpyrrolidin-3-yl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid

C9H14N2O2S — CID 164658052

IUPAC(4R)-2-(3-methylpyrrolidin-3-yl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid
SMILESCC1(C2=N[C@H](C(=O)O)CS2)CCNC1
InChIInChI=1S/C9H14N2O2S/c1-9(2-3-10-5-9)8-11-6(4-14-8)7(12)13/h6,10H,2-5H2,1H3,(H,12,13)/t6-,9?/m0/s1
InChIKeyVCFBKTPIPREPKS-AADKRJSRSA-N
MW214.29 g/mol
LogP0.58
Rot. Bonds2

About (4R)-2-(3-methylpyrrolidin-3-yl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid

(4R)-2-(3-methylpyrrolidin-3-yl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid (PubChem CID 164658052) has the molecular formula C9H14N2O2S and a molecular weight of 214.29 g/mol. Its IUPAC name is (4R)-2-(3-methylpyrrolidin-3-yl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name(4R)-2-(3-methylpyrrolidin-3-yl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid
PubChem CID164658052
Molecular FormulaC9H14N2O2S
Molecular Weight214.29 g/mol
Exact Mass214.08
IUPAC Name(4R)-2-(3-methylpyrrolidin-3-yl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid
SMILESCC1(C2=N[C@H](C(=O)O)CS2)CCNC1
InChIInChI=1S/C9H14N2O2S/c1-9(2-3-10-5-9)8-11-6(4-14-8)7(12)13/h6,10H,2-5H2,1H3,(H,12,13)/t6-,9?/m0/s1
InChIKeyVCFBKTPIPREPKS-AADKRJSRSA-N
XLogP0.58
TPSA61.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.29
LogP ≤ 50.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4R)-2-(3-methylpyrrolidin-3-yl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid?
The IUPAC name of (4R)-2-(3-methylpyrrolidin-3-yl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid (CID 164658052) is (4R)-2-(3-methylpyrrolidin-3-yl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for (4R)-2-(3-methylpyrrolidin-3-yl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for (4R)-2-(3-methylpyrrolidin-3-yl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid is CC1(C2=N[C@H](C(=O)O)CS2)CCNC1.
What is the InChIKey of (4R)-2-(3-methylpyrrolidin-3-yl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid?
The InChIKey is VCFBKTPIPREPKS-AADKRJSRSA-N. The full InChI is InChI=1S/C9H14N2O2S/c1-9(2-3-10-5-9)8-11-6(4-14-8)7(12)13/h6,10H,2-5H2,1H3,(H,12,13)/t6-,9?/m0/s1.
What are the key properties of (4R)-2-(3-methylpyrrolidin-3-yl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid?
(4R)-2-(3-methylpyrrolidin-3-yl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid has a molecular weight of 214.29 g/mol, XLogP of 0.58, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-2-(3-methylpyrrolidin-3-yl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 164658052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).