(3aR,7aR)-2-[1-(thiophene-2-carbonyl)piperidin-4-yl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid

C18H24N2O4S — CID 137337940

IUPAC(3aR,7aR)-2-[1-(thiophene-2-carbonyl)piperidin-4-yl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
SMILESO=C(c1cccs1)N1CCC(N2C[C@@H]3COCC[C@]3(C(=O)O)C2)CC1
InChIInChI=1S/C18H24N2O4S/c21-16(15-2-1-9-25-15)19-6-3-14(4-7-19)20-10-13-11-24-8-5-18(13,12-20)17(22)23/h1-2,9,13-14H,3-8,10-12H2,(H,22,23)/t13-,18+/m1/s1
InChIKeyQAEVFMNGZZRZJG-ACJLOTCBSA-N
MW364.47 g/mol
LogP1.78
Rot. Bonds3

About (3aR,7aR)-2-[1-(thiophene-2-carbonyl)piperidin-4-yl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid

(3aR,7aR)-2-[1-(thiophene-2-carbonyl)piperidin-4-yl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid (PubChem CID 137337940) has the molecular formula C18H24N2O4S and a molecular weight of 364.47 g/mol. Its IUPAC name is (3aR,7aR)-2-[1-(thiophene-2-carbonyl)piperidin-4-yl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid.

Molecular Properties

Compound Name(3aR,7aR)-2-[1-(thiophene-2-carbonyl)piperidin-4-yl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
PubChem CID137337940
Molecular FormulaC18H24N2O4S
Molecular Weight364.47 g/mol
Exact Mass364.15
IUPAC Name(3aR,7aR)-2-[1-(thiophene-2-carbonyl)piperidin-4-yl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
SMILESO=C(c1cccs1)N1CCC(N2C[C@@H]3COCC[C@]3(C(=O)O)C2)CC1
InChIInChI=1S/C18H24N2O4S/c21-16(15-2-1-9-25-15)19-6-3-14(4-7-19)20-10-13-11-24-8-5-18(13,12-20)17(22)23/h1-2,9,13-14H,3-8,10-12H2,(H,22,23)/t13-,18+/m1/s1
InChIKeyQAEVFMNGZZRZJG-ACJLOTCBSA-N
XLogP1.78
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.47
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3aR,7aR)-2-[1-(thiophene-2-carbonyl)piperidin-4-yl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,7aR)-2-[1-(thiophene-2-carbonyl)piperidin-4-yl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid?
The IUPAC name of (3aR,7aR)-2-[1-(thiophene-2-carbonyl)piperidin-4-yl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid (CID 137337940) is (3aR,7aR)-2-[1-(thiophene-2-carbonyl)piperidin-4-yl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid.
What is the SMILES notation for (3aR,7aR)-2-[1-(thiophene-2-carbonyl)piperidin-4-yl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid?
The canonical SMILES for (3aR,7aR)-2-[1-(thiophene-2-carbonyl)piperidin-4-yl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid is O=C(c1cccs1)N1CCC(N2C[C@@H]3COCC[C@]3(C(=O)O)C2)CC1.
What is the InChIKey of (3aR,7aR)-2-[1-(thiophene-2-carbonyl)piperidin-4-yl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid?
The InChIKey is QAEVFMNGZZRZJG-ACJLOTCBSA-N. The full InChI is InChI=1S/C18H24N2O4S/c21-16(15-2-1-9-25-15)19-6-3-14(4-7-19)20-10-13-11-24-8-5-18(13,12-20)17(22)23/h1-2,9,13-14H,3-8,10-12H2,(H,22,23)/t13-,18+/m1/s1.
What are the key properties of (3aR,7aR)-2-[1-(thiophene-2-carbonyl)piperidin-4-yl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid?
(3aR,7aR)-2-[1-(thiophene-2-carbonyl)piperidin-4-yl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid has a molecular weight of 364.47 g/mol, XLogP of 1.78, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aR)-2-[1-(thiophene-2-carbonyl)piperidin-4-yl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid is sourced from PubChem (CID 137337940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).