(3aS,7aS)-2-[3-nitro-4-(1,2,4-triazol-1-yl)benzoyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid

C17H17N5O6 — CID 120627024

IUPAC(3aS,7aS)-2-[3-nitro-4-(1,2,4-triazol-1-yl)benzoyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
SMILESO=C(c1ccc(-n2cncn2)c([N+](=O)[O-])c1)N1C[C@H]2COCC[C@@]2(C(=O)O)C1
InChIInChI=1S/C17H17N5O6/c23-15(20-6-12-7-28-4-3-17(12,8-20)16(24)25)11-1-2-13(14(5-11)22(26)27)21-10-18-9-19-21/h1-2,5,9-10,12H,3-4,6-8H2,(H,24,25)/t12-,17+/m0/s1
InChIKeyTULXMJUDXQREKQ-YVEFUNNKSA-N
MW387.35 g/mol
LogP0.74
Rot. Bonds4

About (3aS,7aS)-2-[3-nitro-4-(1,2,4-triazol-1-yl)benzoyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid

(3aS,7aS)-2-[3-nitro-4-(1,2,4-triazol-1-yl)benzoyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid (PubChem CID 120627024) has the molecular formula C17H17N5O6 and a molecular weight of 387.35 g/mol. Its IUPAC name is (3aS,7aS)-2-[3-nitro-4-(1,2,4-triazol-1-yl)benzoyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid.

Molecular Properties

Compound Name(3aS,7aS)-2-[3-nitro-4-(1,2,4-triazol-1-yl)benzoyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
PubChem CID120627024
Molecular FormulaC17H17N5O6
Molecular Weight387.35 g/mol
Exact Mass387.12
IUPAC Name(3aS,7aS)-2-[3-nitro-4-(1,2,4-triazol-1-yl)benzoyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
SMILESO=C(c1ccc(-n2cncn2)c([N+](=O)[O-])c1)N1C[C@H]2COCC[C@@]2(C(=O)O)C1
InChIInChI=1S/C17H17N5O6/c23-15(20-6-12-7-28-4-3-17(12,8-20)16(24)25)11-1-2-13(14(5-11)22(26)27)21-10-18-9-19-21/h1-2,5,9-10,12H,3-4,6-8H2,(H,24,25)/t12-,17+/m0/s1
InChIKeyTULXMJUDXQREKQ-YVEFUNNKSA-N
XLogP0.74
TPSA140.69 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.35
LogP ≤ 50.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(3aS,7aS)-2-[1-(2-nitrophenyl)pyrazole-3-carbonyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120690463
(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-(5-methylsulfanyl-2-nitrobenzoyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120626671
(3aS,7aS)-2-(1,3-dihydro-2-benzofuran-5-carbonyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120626942
[3-nitro-4-(1,2,4-triazol-1-yl)phenyl]-piperazin-1-ylmethanone
CID 119400154
(3-aminopiperidin-1-yl)-[3-nitro-4-(1,2,4-triazol-1-yl)phenyl]methanone
CID 119377221
(3aS,7aS)-2-(3-chlorobenzoyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120627301
(3aR,7aR)-2-[4-(4-methylphenyl)benzoyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 137338983
[3-(methylamino)piperidin-1-yl]-[3-nitro-4-(1,2,4-triazol-1-yl)phenyl]methanone
CID 119487633
[3-(methylamino)piperidin-1-yl]-[3-nitro-4-(1,2,4-triazol-1-yl)phenyl]methanone;hydrochloride
CID 119487632
(3aS,7aS)-2-(2-cyclobutyloxypyridine-4-carbonyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120628846
(3aS,7aS)-2-[4-(pyrazol-1-ylmethyl)benzoyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120628965

Frequently Asked Questions

What is the IUPAC name of (3aS,7aS)-2-[3-nitro-4-(1,2,4-triazol-1-yl)benzoyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid?
The IUPAC name of (3aS,7aS)-2-[3-nitro-4-(1,2,4-triazol-1-yl)benzoyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid (CID 120627024) is (3aS,7aS)-2-[3-nitro-4-(1,2,4-triazol-1-yl)benzoyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid.
What is the SMILES notation for (3aS,7aS)-2-[3-nitro-4-(1,2,4-triazol-1-yl)benzoyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid?
The canonical SMILES for (3aS,7aS)-2-[3-nitro-4-(1,2,4-triazol-1-yl)benzoyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid is O=C(c1ccc(-n2cncn2)c([N+](=O)[O-])c1)N1C[C@H]2COCC[C@@]2(C(=O)O)C1.
What is the InChIKey of (3aS,7aS)-2-[3-nitro-4-(1,2,4-triazol-1-yl)benzoyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid?
The InChIKey is TULXMJUDXQREKQ-YVEFUNNKSA-N. The full InChI is InChI=1S/C17H17N5O6/c23-15(20-6-12-7-28-4-3-17(12,8-20)16(24)25)11-1-2-13(14(5-11)22(26)27)21-10-18-9-19-21/h1-2,5,9-10,12H,3-4,6-8H2,(H,24,25)/t12-,17+/m0/s1.
What are the key properties of (3aS,7aS)-2-[3-nitro-4-(1,2,4-triazol-1-yl)benzoyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid?
(3aS,7aS)-2-[3-nitro-4-(1,2,4-triazol-1-yl)benzoyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid has a molecular weight of 387.35 g/mol, XLogP of 0.74, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aS)-2-[3-nitro-4-(1,2,4-triazol-1-yl)benzoyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid is sourced from PubChem (CID 120627024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).