(3aS,7aS)-2-[2-(methoxymethyl)-4-methyl-1,3-thiazole-5-carbonyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid

C15H20N2O5S — CID 120627451

IUPAC(3aS,7aS)-2-[2-(methoxymethyl)-4-methyl-1,3-thiazole-5-carbonyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
SMILESCOCc1nc(C)c(C(=O)N2C[C@H]3COCC[C@@]3(C(=O)O)C2)s1
InChIInChI=1S/C15H20N2O5S/c1-9-12(23-11(16-9)7-21-2)13(18)17-5-10-6-22-4-3-15(10,8-17)14(19)20/h10H,3-8H2,1-2H3,(H,19,20)/t10-,15+/m0/s1
InChIKeyXKDNMLNZTOQINZ-ZUZCIYMTSA-N
MW340.40 g/mol
LogP1.16
Rot. Bonds4

About (3aS,7aS)-2-[2-(methoxymethyl)-4-methyl-1,3-thiazole-5-carbonyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid

(3aS,7aS)-2-[2-(methoxymethyl)-4-methyl-1,3-thiazole-5-carbonyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid (PubChem CID 120627451) has the molecular formula C15H20N2O5S and a molecular weight of 340.40 g/mol. Its IUPAC name is (3aS,7aS)-2-[2-(methoxymethyl)-4-methyl-1,3-thiazole-5-carbonyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid.

Molecular Properties

Compound Name(3aS,7aS)-2-[2-(methoxymethyl)-4-methyl-1,3-thiazole-5-carbonyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
PubChem CID120627451
Molecular FormulaC15H20N2O5S
Molecular Weight340.40 g/mol
Exact Mass340.11
IUPAC Name(3aS,7aS)-2-[2-(methoxymethyl)-4-methyl-1,3-thiazole-5-carbonyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
SMILESCOCc1nc(C)c(C(=O)N2C[C@H]3COCC[C@@]3(C(=O)O)C2)s1
InChIInChI=1S/C15H20N2O5S/c1-9-12(23-11(16-9)7-21-2)13(18)17-5-10-6-22-4-3-15(10,8-17)14(19)20/h10H,3-8H2,1-2H3,(H,19,20)/t10-,15+/m0/s1
InChIKeyXKDNMLNZTOQINZ-ZUZCIYMTSA-N
XLogP1.16
TPSA88.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.40
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(3aS,7aS)-2-(1,3,5-trimethylpyrazole-4-carbonyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120628955
(3aS,7aS)-2-(4-tert-butyl-1,3-thiazole-5-carbonyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120627455
(3aS,7aS)-2-(pyridine-4-carbonyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120628092
(3aS,7aS)-2-[4-(2-methoxyethoxy)benzoyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120627514
(3aS,7aS)-2-[3-(methoxymethyl)-1-benzofuran-2-carbonyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120626825
(3aR,7aR)-2-[2-(4-methoxyphenyl)acetyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 137337660
(3aS,7aS)-2-[1-(4-methoxyphenyl)-5-methylpyrazole-3-carbonyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120626925
(3aS,6aR)-2-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120684014
(3aS,7aS)-2-[3-(2-methoxyethoxy)propanoyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120627344
(3aR,7aR)-2-[4-(4-methylphenyl)benzoyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 137338983
(3aS,7aS)-2-(5-methyl-1H-pyrazole-3-carbonyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120626839
(3aS,7aS)-2-(2-hydroxy-5-methoxybenzoyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120627247

Frequently Asked Questions

What is the IUPAC name of (3aS,7aS)-2-[2-(methoxymethyl)-4-methyl-1,3-thiazole-5-carbonyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid?
The IUPAC name of (3aS,7aS)-2-[2-(methoxymethyl)-4-methyl-1,3-thiazole-5-carbonyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid (CID 120627451) is (3aS,7aS)-2-[2-(methoxymethyl)-4-methyl-1,3-thiazole-5-carbonyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid.
What is the SMILES notation for (3aS,7aS)-2-[2-(methoxymethyl)-4-methyl-1,3-thiazole-5-carbonyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid?
The canonical SMILES for (3aS,7aS)-2-[2-(methoxymethyl)-4-methyl-1,3-thiazole-5-carbonyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid is COCc1nc(C)c(C(=O)N2C[C@H]3COCC[C@@]3(C(=O)O)C2)s1.
What is the InChIKey of (3aS,7aS)-2-[2-(methoxymethyl)-4-methyl-1,3-thiazole-5-carbonyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid?
The InChIKey is XKDNMLNZTOQINZ-ZUZCIYMTSA-N. The full InChI is InChI=1S/C15H20N2O5S/c1-9-12(23-11(16-9)7-21-2)13(18)17-5-10-6-22-4-3-15(10,8-17)14(19)20/h10H,3-8H2,1-2H3,(H,19,20)/t10-,15+/m0/s1.
What are the key properties of (3aS,7aS)-2-[2-(methoxymethyl)-4-methyl-1,3-thiazole-5-carbonyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid?
(3aS,7aS)-2-[2-(methoxymethyl)-4-methyl-1,3-thiazole-5-carbonyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid has a molecular weight of 340.40 g/mol, XLogP of 1.16, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aS)-2-[2-(methoxymethyl)-4-methyl-1,3-thiazole-5-carbonyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid is sourced from PubChem (CID 120627451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).