(3S)-3-[hydroxy(1,3-thiazol-2-yl)methyl]pyrrolidine-1-carboxylic acid

C9H12N2O3S — CID 66752723

IUPAC(3S)-3-[hydroxy(1,3-thiazol-2-yl)methyl]pyrrolidine-1-carboxylic acid
SMILESO=C(O)N1CC[C@H](C(O)c2nccs2)C1
InChIInChI=1S/C9H12N2O3S/c12-7(8-10-2-4-15-8)6-1-3-11(5-6)9(13)14/h2,4,6-7,12H,1,3,5H2,(H,13,14)/t6-,7?/m0/s1
InChIKeyULAFKQOVMHZEMR-PKPIPKONSA-N
MW228.27 g/mol
LogP1.18
Rot. Bonds2

About (3S)-3-[hydroxy(1,3-thiazol-2-yl)methyl]pyrrolidine-1-carboxylic acid

(3S)-3-[hydroxy(1,3-thiazol-2-yl)methyl]pyrrolidine-1-carboxylic acid (PubChem CID 66752723) has the molecular formula C9H12N2O3S and a molecular weight of 228.27 g/mol. Its IUPAC name is (3S)-3-[hydroxy(1,3-thiazol-2-yl)methyl]pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(3S)-3-[hydroxy(1,3-thiazol-2-yl)methyl]pyrrolidine-1-carboxylic acid
PubChem CID66752723
Molecular FormulaC9H12N2O3S
Molecular Weight228.27 g/mol
Exact Mass228.06
IUPAC Name(3S)-3-[hydroxy(1,3-thiazol-2-yl)methyl]pyrrolidine-1-carboxylic acid
SMILESO=C(O)N1CC[C@H](C(O)c2nccs2)C1
InChIInChI=1S/C9H12N2O3S/c12-7(8-10-2-4-15-8)6-1-3-11(5-6)9(13)14/h2,4,6-7,12H,1,3,5H2,(H,13,14)/t6-,7?/m0/s1
InChIKeyULAFKQOVMHZEMR-PKPIPKONSA-N
XLogP1.18
TPSA73.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.27
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[hydroxy(1,3-thiazol-2-yl)methyl]pyrrolidine-1-carboxylic acid?
The IUPAC name of (3S)-3-[hydroxy(1,3-thiazol-2-yl)methyl]pyrrolidine-1-carboxylic acid (CID 66752723) is (3S)-3-[hydroxy(1,3-thiazol-2-yl)methyl]pyrrolidine-1-carboxylic acid.
What is the SMILES notation for (3S)-3-[hydroxy(1,3-thiazol-2-yl)methyl]pyrrolidine-1-carboxylic acid?
The canonical SMILES for (3S)-3-[hydroxy(1,3-thiazol-2-yl)methyl]pyrrolidine-1-carboxylic acid is O=C(O)N1CC[C@H](C(O)c2nccs2)C1.
What is the InChIKey of (3S)-3-[hydroxy(1,3-thiazol-2-yl)methyl]pyrrolidine-1-carboxylic acid?
The InChIKey is ULAFKQOVMHZEMR-PKPIPKONSA-N. The full InChI is InChI=1S/C9H12N2O3S/c12-7(8-10-2-4-15-8)6-1-3-11(5-6)9(13)14/h2,4,6-7,12H,1,3,5H2,(H,13,14)/t6-,7?/m0/s1.
What are the key properties of (3S)-3-[hydroxy(1,3-thiazol-2-yl)methyl]pyrrolidine-1-carboxylic acid?
(3S)-3-[hydroxy(1,3-thiazol-2-yl)methyl]pyrrolidine-1-carboxylic acid has a molecular weight of 228.27 g/mol, XLogP of 1.18, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[hydroxy(1,3-thiazol-2-yl)methyl]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 66752723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).