(3aR,7aR)-2-(5-carboxy-1-methylbenzimidazol-2-yl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid

C17H19N3O5 — CID 137341655

IUPAC(3aR,7aR)-2-(5-carboxy-1-methylbenzimidazol-2-yl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
SMILESCn1c(N2C[C@@H]3COCC[C@]3(C(=O)O)C2)nc2cc(C(=O)O)ccc21
InChIInChI=1S/C17H19N3O5/c1-19-13-3-2-10(14(21)22)6-12(13)18-16(19)20-7-11-8-25-5-4-17(11,9-20)15(23)24/h2-3,6,11H,4-5,7-9H2,1H3,(H,21,22)(H,23,24)/t11-,17+/m1/s1
InChIKeyMEUGIWNJZUUAEF-DIFFPNOSSA-N
MW345.36 g/mol
LogP1.20
Rot. Bonds3

About (3aR,7aR)-2-(5-carboxy-1-methylbenzimidazol-2-yl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid

(3aR,7aR)-2-(5-carboxy-1-methylbenzimidazol-2-yl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid (PubChem CID 137341655) has the molecular formula C17H19N3O5 and a molecular weight of 345.36 g/mol. Its IUPAC name is (3aR,7aR)-2-(5-carboxy-1-methylbenzimidazol-2-yl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid.

Molecular Properties

Compound Name(3aR,7aR)-2-(5-carboxy-1-methylbenzimidazol-2-yl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
PubChem CID137341655
Molecular FormulaC17H19N3O5
Molecular Weight345.36 g/mol
Exact Mass345.13
IUPAC Name(3aR,7aR)-2-(5-carboxy-1-methylbenzimidazol-2-yl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
SMILESCn1c(N2C[C@@H]3COCC[C@]3(C(=O)O)C2)nc2cc(C(=O)O)ccc21
InChIInChI=1S/C17H19N3O5/c1-19-13-3-2-10(14(21)22)6-12(13)18-16(19)20-7-11-8-25-5-4-17(11,9-20)15(23)24/h2-3,6,11H,4-5,7-9H2,1H3,(H,21,22)(H,23,24)/t11-,17+/m1/s1
InChIKeyMEUGIWNJZUUAEF-DIFFPNOSSA-N
XLogP1.20
TPSA104.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.36
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (3aR,7aR)-2-(5-carboxy-1-methylbenzimidazol-2-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-(5-carboxy-1-methylbenzimidazol-2-yl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid?
The IUPAC name of (3aR,7aR)-2-(5-carboxy-1-methylbenzimidazol-2-yl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid (CID 137341655) is (3aR,7aR)-2-(5-carboxy-1-methylbenzimidazol-2-yl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid.
What is the SMILES notation for (3aR,7aR)-2-(5-carboxy-1-methylbenzimidazol-2-yl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid?
The canonical SMILES for (3aR,7aR)-2-(5-carboxy-1-methylbenzimidazol-2-yl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid is Cn1c(N2C[C@@H]3COCC[C@]3(C(=O)O)C2)nc2cc(C(=O)O)ccc21.
What is the InChIKey of (3aR,7aR)-2-(5-carboxy-1-methylbenzimidazol-2-yl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid?
The InChIKey is MEUGIWNJZUUAEF-DIFFPNOSSA-N. The full InChI is InChI=1S/C17H19N3O5/c1-19-13-3-2-10(14(21)22)6-12(13)18-16(19)20-7-11-8-25-5-4-17(11,9-20)15(23)24/h2-3,6,11H,4-5,7-9H2,1H3,(H,21,22)(H,23,24)/t11-,17+/m1/s1.
What are the key properties of (3aR,7aR)-2-(5-carboxy-1-methylbenzimidazol-2-yl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid?
(3aR,7aR)-2-(5-carboxy-1-methylbenzimidazol-2-yl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid has a molecular weight of 345.36 g/mol, XLogP of 1.20, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aR)-2-(5-carboxy-1-methylbenzimidazol-2-yl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid is sourced from PubChem (CID 137341655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).