(3aS,7aS)-2-[2-[cyclopropanecarbonyl(methyl)amino]benzoyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid

C20H24N2O5 — CID 120629152

IUPAC(3aS,7aS)-2-[2-[cyclopropanecarbonyl(methyl)amino]benzoyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
SMILESCN(C(=O)C1CC1)c1ccccc1C(=O)N1C[C@H]2COCC[C@@]2(C(=O)O)C1
InChIInChI=1S/C20H24N2O5/c1-21(17(23)13-6-7-13)16-5-3-2-4-15(16)18(24)22-10-14-11-27-9-8-20(14,12-22)19(25)26/h2-5,13-14H,6-12H2,1H3,(H,25,26)/t14-,20+/m0/s1
InChIKeyZQNMUMAQPDNOJS-VBKZILBWSA-N
MW372.42 g/mol
LogP1.62
Rot. Bonds4

About (3aS,7aS)-2-[2-[cyclopropanecarbonyl(methyl)amino]benzoyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid

(3aS,7aS)-2-[2-[cyclopropanecarbonyl(methyl)amino]benzoyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid (PubChem CID 120629152) has the molecular formula C20H24N2O5 and a molecular weight of 372.42 g/mol. Its IUPAC name is (3aS,7aS)-2-[2-[cyclopropanecarbonyl(methyl)amino]benzoyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid.

Molecular Properties

Compound Name(3aS,7aS)-2-[2-[cyclopropanecarbonyl(methyl)amino]benzoyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
PubChem CID120629152
Molecular FormulaC20H24N2O5
Molecular Weight372.42 g/mol
Exact Mass372.17
IUPAC Name(3aS,7aS)-2-[2-[cyclopropanecarbonyl(methyl)amino]benzoyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
SMILESCN(C(=O)C1CC1)c1ccccc1C(=O)N1C[C@H]2COCC[C@@]2(C(=O)O)C1
InChIInChI=1S/C20H24N2O5/c1-21(17(23)13-6-7-13)16-5-3-2-4-15(16)18(24)22-10-14-11-27-9-8-20(14,12-22)19(25)26/h2-5,13-14H,6-12H2,1H3,(H,25,26)/t14-,20+/m0/s1
InChIKeyZQNMUMAQPDNOJS-VBKZILBWSA-N
XLogP1.62
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.42
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3aS,7aS)-2-[2-[cyclopropanecarbonyl(methyl)amino]benzoyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid with MolForge

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Related Compounds

(3aS,7aS)-2-(2-bromobenzoyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120627937
(3aS,7aS)-2-[2-(4-methylbenzoyl)benzoyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120627944
(3aS,7aS)-2-[2-(thiophene-2-carbonyl)benzoyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120628656
(3aS,7aS)-2-(pyridine-4-carbonyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120628092
(3aR,7aR)-2-[4-(4-methylphenyl)benzoyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 137338983
(3aS,7aS)-2-[2-(3-tert-butyl-1,2,4-oxadiazol-5-yl)benzoyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120627904
(3aS,7aS)-2-(2-hydroxy-5-methoxybenzoyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120627247
(3aS,7aS)-2-[2,5-dimethyl-1-(3-methylphenyl)pyrrole-3-carbonyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120628997
(3aS,7aS)-2-[2-(difluoromethoxy)-3-methoxybenzoyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120629166
(3aR,7aR)-2-[2-[(3-fluoro-4-methylphenyl)methyl]benzoyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 137344059
(3aS,7aS)-2-(2-bromo-5-fluorobenzoyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120626871
(3aS,7aS)-2-[2-(2,5-dimethylpyrrol-1-yl)-5-methylbenzoyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120626717

Frequently Asked Questions

What is the IUPAC name of (3aS,7aS)-2-[2-[cyclopropanecarbonyl(methyl)amino]benzoyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid?
The IUPAC name of (3aS,7aS)-2-[2-[cyclopropanecarbonyl(methyl)amino]benzoyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid (CID 120629152) is (3aS,7aS)-2-[2-[cyclopropanecarbonyl(methyl)amino]benzoyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid.
What is the SMILES notation for (3aS,7aS)-2-[2-[cyclopropanecarbonyl(methyl)amino]benzoyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid?
The canonical SMILES for (3aS,7aS)-2-[2-[cyclopropanecarbonyl(methyl)amino]benzoyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid is CN(C(=O)C1CC1)c1ccccc1C(=O)N1C[C@H]2COCC[C@@]2(C(=O)O)C1.
What is the InChIKey of (3aS,7aS)-2-[2-[cyclopropanecarbonyl(methyl)amino]benzoyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid?
The InChIKey is ZQNMUMAQPDNOJS-VBKZILBWSA-N. The full InChI is InChI=1S/C20H24N2O5/c1-21(17(23)13-6-7-13)16-5-3-2-4-15(16)18(24)22-10-14-11-27-9-8-20(14,12-22)19(25)26/h2-5,13-14H,6-12H2,1H3,(H,25,26)/t14-,20+/m0/s1.
What are the key properties of (3aS,7aS)-2-[2-[cyclopropanecarbonyl(methyl)amino]benzoyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid?
(3aS,7aS)-2-[2-[cyclopropanecarbonyl(methyl)amino]benzoyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid has a molecular weight of 372.42 g/mol, XLogP of 1.62, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aS)-2-[2-[cyclopropanecarbonyl(methyl)amino]benzoyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid is sourced from PubChem (CID 120629152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).