(5S)-5-methoxycarbonyl-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octane-2-carboxylic acid

C13H15N3O5S — CID 175990481

IUPAC(5S)-5-methoxycarbonyl-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octane-2-carboxylic acid
SMILESCOC(=O)[C@@H]1CN(C(=O)c2cncs2)CC12CN(C(=O)O)C2
InChIInChI=1S/C13H15N3O5S/c1-21-11(18)8-3-15(10(17)9-2-14-7-22-9)4-13(8)5-16(6-13)12(19)20/h2,7-8H,3-6H2,1H3,(H,19,20)/t8-/m0/s1
InChIKeyOZSJEWMVWPHQEU-QMMMGPOBSA-N
MW325.35 g/mol
LogP0.37
Rot. Bonds2

About (5S)-5-methoxycarbonyl-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octane-2-carboxylic acid

(5S)-5-methoxycarbonyl-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octane-2-carboxylic acid (PubChem CID 175990481) has the molecular formula C13H15N3O5S and a molecular weight of 325.35 g/mol. Its IUPAC name is (5S)-5-methoxycarbonyl-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octane-2-carboxylic acid.

Molecular Properties

Compound Name(5S)-5-methoxycarbonyl-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octane-2-carboxylic acid
PubChem CID175990481
Molecular FormulaC13H15N3O5S
Molecular Weight325.35 g/mol
Exact Mass325.07
IUPAC Name(5S)-5-methoxycarbonyl-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octane-2-carboxylic acid
SMILESCOC(=O)[C@@H]1CN(C(=O)c2cncs2)CC12CN(C(=O)O)C2
InChIInChI=1S/C13H15N3O5S/c1-21-11(18)8-3-15(10(17)9-2-14-7-22-9)4-13(8)5-16(6-13)12(19)20/h2,7-8H,3-6H2,1H3,(H,19,20)/t8-/m0/s1
InChIKeyOZSJEWMVWPHQEU-QMMMGPOBSA-N
XLogP0.37
TPSA100.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.35
LogP ≤ 50.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (5S)-5-methoxycarbonyl-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octane-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (5S)-5-methoxycarbonyl-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octane-2-carboxylic acid?
The IUPAC name of (5S)-5-methoxycarbonyl-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octane-2-carboxylic acid (CID 175990481) is (5S)-5-methoxycarbonyl-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octane-2-carboxylic acid.
What is the SMILES notation for (5S)-5-methoxycarbonyl-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octane-2-carboxylic acid?
The canonical SMILES for (5S)-5-methoxycarbonyl-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octane-2-carboxylic acid is COC(=O)[C@@H]1CN(C(=O)c2cncs2)CC12CN(C(=O)O)C2.
What is the InChIKey of (5S)-5-methoxycarbonyl-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octane-2-carboxylic acid?
The InChIKey is OZSJEWMVWPHQEU-QMMMGPOBSA-N. The full InChI is InChI=1S/C13H15N3O5S/c1-21-11(18)8-3-15(10(17)9-2-14-7-22-9)4-13(8)5-16(6-13)12(19)20/h2,7-8H,3-6H2,1H3,(H,19,20)/t8-/m0/s1.
What are the key properties of (5S)-5-methoxycarbonyl-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octane-2-carboxylic acid?
(5S)-5-methoxycarbonyl-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octane-2-carboxylic acid has a molecular weight of 325.35 g/mol, XLogP of 0.37, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-methoxycarbonyl-7-(1,3-thiazole-5-carbonyl)-2,7-diazaspiro[3.4]octane-2-carboxylic acid is sourced from PubChem (CID 175990481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).