(3S,3aS,6aR)-2-(4-methoxy-1H-benzimidazole-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid

C17H19N3O4 — CID 162695551

IUPAC(3S,3aS,6aR)-2-(4-methoxy-1H-benzimidazole-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
SMILESCOc1cccc2[nH]c(C(=O)N3C[C@@H]4CCC[C@@H]4[C@H]3C(=O)O)nc12
InChIInChI=1S/C17H19N3O4/c1-24-12-7-3-6-11-13(12)19-15(18-11)16(21)20-8-9-4-2-5-10(9)14(20)17(22)23/h3,6-7,9-10,14H,2,4-5,8H2,1H3,(H,18,19)(H,22,23)/t9-,10-,14-/m0/s1
InChIKeyNHICRUFNZZNCCP-BHDSKKPTSA-N
MW329.36 g/mol
LogP1.90
Rot. Bonds3

About (3S,3aS,6aR)-2-(4-methoxy-1H-benzimidazole-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid

(3S,3aS,6aR)-2-(4-methoxy-1H-benzimidazole-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid (PubChem CID 162695551) has the molecular formula C17H19N3O4 and a molecular weight of 329.36 g/mol. Its IUPAC name is (3S,3aS,6aR)-2-(4-methoxy-1H-benzimidazole-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name(3S,3aS,6aR)-2-(4-methoxy-1H-benzimidazole-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
PubChem CID162695551
Molecular FormulaC17H19N3O4
Molecular Weight329.36 g/mol
Exact Mass329.14
IUPAC Name(3S,3aS,6aR)-2-(4-methoxy-1H-benzimidazole-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
SMILESCOc1cccc2[nH]c(C(=O)N3C[C@@H]4CCC[C@@H]4[C@H]3C(=O)O)nc12
InChIInChI=1S/C17H19N3O4/c1-24-12-7-3-6-11-13(12)19-15(18-11)16(21)20-8-9-4-2-5-10(9)14(20)17(22)23/h3,6-7,9-10,14H,2,4-5,8H2,1H3,(H,18,19)(H,22,23)/t9-,10-,14-/m0/s1
InChIKeyNHICRUFNZZNCCP-BHDSKKPTSA-N
XLogP1.90
TPSA95.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.36
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3S,3aS,6aR)-2-(4-methoxy-1H-benzimidazole-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,3aS,6aR)-2-(4-methoxy-1H-benzimidazole-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid?
The IUPAC name of (3S,3aS,6aR)-2-(4-methoxy-1H-benzimidazole-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid (CID 162695551) is (3S,3aS,6aR)-2-(4-methoxy-1H-benzimidazole-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid.
What is the SMILES notation for (3S,3aS,6aR)-2-(4-methoxy-1H-benzimidazole-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid?
The canonical SMILES for (3S,3aS,6aR)-2-(4-methoxy-1H-benzimidazole-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid is COc1cccc2[nH]c(C(=O)N3C[C@@H]4CCC[C@@H]4[C@H]3C(=O)O)nc12.
What is the InChIKey of (3S,3aS,6aR)-2-(4-methoxy-1H-benzimidazole-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid?
The InChIKey is NHICRUFNZZNCCP-BHDSKKPTSA-N. The full InChI is InChI=1S/C17H19N3O4/c1-24-12-7-3-6-11-13(12)19-15(18-11)16(21)20-8-9-4-2-5-10(9)14(20)17(22)23/h3,6-7,9-10,14H,2,4-5,8H2,1H3,(H,18,19)(H,22,23)/t9-,10-,14-/m0/s1.
What are the key properties of (3S,3aS,6aR)-2-(4-methoxy-1H-benzimidazole-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid?
(3S,3aS,6aR)-2-(4-methoxy-1H-benzimidazole-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid has a molecular weight of 329.36 g/mol, XLogP of 1.90, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aS,6aR)-2-(4-methoxy-1H-benzimidazole-2-carbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid is sourced from PubChem (CID 162695551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).