(3aS,7aS)-2-[2-(difluoromethoxy)-3-methoxybenzoyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid

C17H19F2NO6 — CID 120629166

IUPAC(3aS,7aS)-2-[2-(difluoromethoxy)-3-methoxybenzoyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
SMILESCOc1cccc(C(=O)N2C[C@H]3COCC[C@@]3(C(=O)O)C2)c1OC(F)F
InChIInChI=1S/C17H19F2NO6/c1-24-12-4-2-3-11(13(12)26-16(18)19)14(21)20-7-10-8-25-6-5-17(10,9-20)15(22)23/h2-4,10,16H,5-9H2,1H3,(H,22,23)/t10-,17+/m0/s1
InChIKeyXAVMWSHGBNVXCM-DYZYQPBXSA-N
MW371.34 g/mol
LogP1.86
Rot. Bonds5

About (3aS,7aS)-2-[2-(difluoromethoxy)-3-methoxybenzoyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid

(3aS,7aS)-2-[2-(difluoromethoxy)-3-methoxybenzoyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid (PubChem CID 120629166) has the molecular formula C17H19F2NO6 and a molecular weight of 371.34 g/mol. Its IUPAC name is (3aS,7aS)-2-[2-(difluoromethoxy)-3-methoxybenzoyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid.

Molecular Properties

Compound Name(3aS,7aS)-2-[2-(difluoromethoxy)-3-methoxybenzoyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
PubChem CID120629166
Molecular FormulaC17H19F2NO6
Molecular Weight371.34 g/mol
Exact Mass371.12
IUPAC Name(3aS,7aS)-2-[2-(difluoromethoxy)-3-methoxybenzoyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
SMILESCOc1cccc(C(=O)N2C[C@H]3COCC[C@@]3(C(=O)O)C2)c1OC(F)F
InChIInChI=1S/C17H19F2NO6/c1-24-12-4-2-3-11(13(12)26-16(18)19)14(21)20-7-10-8-25-6-5-17(10,9-20)15(22)23/h2-4,10,16H,5-9H2,1H3,(H,22,23)/t10-,17+/m0/s1
InChIKeyXAVMWSHGBNVXCM-DYZYQPBXSA-N
XLogP1.86
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.34
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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-hydroxy-5-methoxybenzoyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120627247
(3aS,7aS)-2-[2-(2-methoxyphenoxy)acetyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120628078
(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-(3-cyclopentyloxy-4-methoxybenzoyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120628863
(3aS,7aS)-2-(2-bromo-5-fluorobenzoyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120626871
(3aR,7aR)-2-[[2-(difluoromethoxy)phenyl]methyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 137341835
(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-[2-(2-propan-2-yloxyphenyl)acetyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120627565
(3aR,6aR)-5-[2-(1,1,2,2-tetrafluoroethoxy)benzoyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylic acid
CID 139598532
(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-[cyclopropanecarbonyl(methyl)amino]benzoyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120629152

Frequently Asked Questions

What is the IUPAC name of (3aS,7aS)-2-[2-(difluoromethoxy)-3-methoxybenzoyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid?
The IUPAC name of (3aS,7aS)-2-[2-(difluoromethoxy)-3-methoxybenzoyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid (CID 120629166) is (3aS,7aS)-2-[2-(difluoromethoxy)-3-methoxybenzoyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid.
What is the SMILES notation for (3aS,7aS)-2-[2-(difluoromethoxy)-3-methoxybenzoyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid?
The canonical SMILES for (3aS,7aS)-2-[2-(difluoromethoxy)-3-methoxybenzoyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid is COc1cccc(C(=O)N2C[C@H]3COCC[C@@]3(C(=O)O)C2)c1OC(F)F.
What is the InChIKey of (3aS,7aS)-2-[2-(difluoromethoxy)-3-methoxybenzoyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid?
The InChIKey is XAVMWSHGBNVXCM-DYZYQPBXSA-N. The full InChI is InChI=1S/C17H19F2NO6/c1-24-12-4-2-3-11(13(12)26-16(18)19)14(21)20-7-10-8-25-6-5-17(10,9-20)15(22)23/h2-4,10,16H,5-9H2,1H3,(H,22,23)/t10-,17+/m0/s1.
What are the key properties of (3aS,7aS)-2-[2-(difluoromethoxy)-3-methoxybenzoyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid?
(3aS,7aS)-2-[2-(difluoromethoxy)-3-methoxybenzoyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid has a molecular weight of 371.34 g/mol, XLogP of 1.86, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aS)-2-[2-(difluoromethoxy)-3-methoxybenzoyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid is sourced from PubChem (CID 120629166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).