(3aS,7aS)-2-(2-thiophen-3-ylacetyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid

C14H17NO4S — CID 120627209

IUPAC(3aS,7aS)-2-(2-thiophen-3-ylacetyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
SMILESO=C(Cc1ccsc1)N1C[C@H]2COCC[C@@]2(C(=O)O)C1
InChIInChI=1S/C14H17NO4S/c16-12(5-10-1-4-20-8-10)15-6-11-7-19-3-2-14(11,9-15)13(17)18/h1,4,8,11H,2-3,5-7,9H2,(H,17,18)/t11-,14+/m0/s1
InChIKeyTZQMJSIQXVEDCC-SMDDNHRTSA-N
MW295.36 g/mol
LogP1.24
Rot. Bonds3

About (3aS,7aS)-2-(2-thiophen-3-ylacetyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid

(3aS,7aS)-2-(2-thiophen-3-ylacetyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid (PubChem CID 120627209) has the molecular formula C14H17NO4S and a molecular weight of 295.36 g/mol. Its IUPAC name is (3aS,7aS)-2-(2-thiophen-3-ylacetyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid.

Molecular Properties

Compound Name(3aS,7aS)-2-(2-thiophen-3-ylacetyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
PubChem CID120627209
Molecular FormulaC14H17NO4S
Molecular Weight295.36 g/mol
Exact Mass295.09
IUPAC Name(3aS,7aS)-2-(2-thiophen-3-ylacetyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
SMILESO=C(Cc1ccsc1)N1C[C@H]2COCC[C@@]2(C(=O)O)C1
InChIInChI=1S/C14H17NO4S/c16-12(5-10-1-4-20-8-10)15-6-11-7-19-3-2-14(11,9-15)13(17)18/h1,4,8,11H,2-3,5-7,9H2,(H,17,18)/t11-,14+/m0/s1
InChIKeyTZQMJSIQXVEDCC-SMDDNHRTSA-N
XLogP1.24
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.36
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3aR,7aR)-2-[2-(4-fluorophenyl)acetyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 137342174
(3aS,7aS)-2-(2-thiophen-3-ylacetyl)-3,4,5,6,7,7a-hexahydro-1H-isoindole-3a-carboxylic acid
CID 154789923
(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-[2-(1,3-benzodioxol-5-yl)acetyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120627462
(3aS,7aS)-2-[2-(2-ethyl-1,3-thiazol-4-yl)acetyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120626816
(3aS,7aS)-2-[3-(4-fluorophenyl)propanoyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120628090
(3aS,7aS)-2-(4-phenylmethoxybutanoyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120628768
(3aS,7aS)-2-[3-(4-tert-butylphenyl)propanoyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120627562
(3aS,7aS)-2-[4-(4-chlorophenyl)butanoyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120626643
(3aS,7aS)-2-[2-(1-adamantyl)acetyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120628926
(3aS,7aS)-2-[2-(2-propan-2-yloxyphenyl)acetyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120627565
(3aS,7aS)-2-[2-(2-methoxy-5-methylphenyl)acetyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120626701

Frequently Asked Questions

What is the IUPAC name of (3aS,7aS)-2-(2-thiophen-3-ylacetyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid?
The IUPAC name of (3aS,7aS)-2-(2-thiophen-3-ylacetyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid (CID 120627209) is (3aS,7aS)-2-(2-thiophen-3-ylacetyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid.
What is the SMILES notation for (3aS,7aS)-2-(2-thiophen-3-ylacetyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid?
The canonical SMILES for (3aS,7aS)-2-(2-thiophen-3-ylacetyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid is O=C(Cc1ccsc1)N1C[C@H]2COCC[C@@]2(C(=O)O)C1.
What is the InChIKey of (3aS,7aS)-2-(2-thiophen-3-ylacetyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid?
The InChIKey is TZQMJSIQXVEDCC-SMDDNHRTSA-N. The full InChI is InChI=1S/C14H17NO4S/c16-12(5-10-1-4-20-8-10)15-6-11-7-19-3-2-14(11,9-15)13(17)18/h1,4,8,11H,2-3,5-7,9H2,(H,17,18)/t11-,14+/m0/s1.
What are the key properties of (3aS,7aS)-2-(2-thiophen-3-ylacetyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid?
(3aS,7aS)-2-(2-thiophen-3-ylacetyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid has a molecular weight of 295.36 g/mol, XLogP of 1.24, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aS)-2-(2-thiophen-3-ylacetyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid is sourced from PubChem (CID 120627209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).