2-[3-(hydroxymethyl)pyrrolidin-1-yl]-1,3-thiazole-4-carboxylic acid

C9H12N2O3S — CID 130700102

IUPAC2-[3-(hydroxymethyl)pyrrolidin-1-yl]-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)c1csc(N2CCC(CO)C2)n1
InChIInChI=1S/C9H12N2O3S/c12-4-6-1-2-11(3-6)9-10-7(5-15-9)8(13)14/h5-6,12H,1-4H2,(H,13,14)
InChIKeyKEKCECKZWHJTCY-UHFFFAOYSA-N
MW228.27 g/mol
LogP0.66
Rot. Bonds3

About 2-[3-(hydroxymethyl)pyrrolidin-1-yl]-1,3-thiazole-4-carboxylic acid

2-[3-(hydroxymethyl)pyrrolidin-1-yl]-1,3-thiazole-4-carboxylic acid (PubChem CID 130700102) has the molecular formula C9H12N2O3S and a molecular weight of 228.27 g/mol. Its IUPAC name is 2-[3-(hydroxymethyl)pyrrolidin-1-yl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[3-(hydroxymethyl)pyrrolidin-1-yl]-1,3-thiazole-4-carboxylic acid
PubChem CID130700102
Molecular FormulaC9H12N2O3S
Molecular Weight228.27 g/mol
Exact Mass228.06
IUPAC Name2-[3-(hydroxymethyl)pyrrolidin-1-yl]-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)c1csc(N2CCC(CO)C2)n1
InChIInChI=1S/C9H12N2O3S/c12-4-6-1-2-11(3-6)9-10-7(5-15-9)8(13)14/h5-6,12H,1-4H2,(H,13,14)
InChIKeyKEKCECKZWHJTCY-UHFFFAOYSA-N
XLogP0.66
TPSA73.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.27
LogP ≤ 50.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(hydroxymethyl)pyrrolidin-1-yl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[3-(hydroxymethyl)pyrrolidin-1-yl]-1,3-thiazole-4-carboxylic acid (CID 130700102) is 2-[3-(hydroxymethyl)pyrrolidin-1-yl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[3-(hydroxymethyl)pyrrolidin-1-yl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[3-(hydroxymethyl)pyrrolidin-1-yl]-1,3-thiazole-4-carboxylic acid is O=C(O)c1csc(N2CCC(CO)C2)n1.
What is the InChIKey of 2-[3-(hydroxymethyl)pyrrolidin-1-yl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is KEKCECKZWHJTCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O3S/c12-4-6-1-2-11(3-6)9-10-7(5-15-9)8(13)14/h5-6,12H,1-4H2,(H,13,14).
What are the key properties of 2-[3-(hydroxymethyl)pyrrolidin-1-yl]-1,3-thiazole-4-carboxylic acid?
2-[3-(hydroxymethyl)pyrrolidin-1-yl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 228.27 g/mol, XLogP of 0.66, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(hydroxymethyl)pyrrolidin-1-yl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 130700102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).