(3aR,6aR)-5-(2,6-difluoro-4-methoxybenzoyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

C15H16F2N2O4 — CID 72883542

IUPAC(3aR,6aR)-5-(2,6-difluoro-4-methoxybenzoyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
SMILESCOc1cc(F)c(C(=O)N2C[C@H]3CNC[C@@]3(C(=O)O)C2)c(F)c1
InChIInChI=1S/C15H16F2N2O4/c1-23-9-2-10(16)12(11(17)3-9)13(20)19-5-8-4-18-6-15(8,7-19)14(21)22/h2-3,8,18H,4-7H2,1H3,(H,21,22)/t8-,15-/m1/s1
InChIKeyBCTJMOVVJWYFIF-ANRSDYALSA-N
MW326.30 g/mol
LogP0.72
Rot. Bonds3

About (3aR,6aR)-5-(2,6-difluoro-4-methoxybenzoyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

(3aR,6aR)-5-(2,6-difluoro-4-methoxybenzoyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid (PubChem CID 72883542) has the molecular formula C15H16F2N2O4 and a molecular weight of 326.30 g/mol. Its IUPAC name is (3aR,6aR)-5-(2,6-difluoro-4-methoxybenzoyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aR,6aR)-5-(2,6-difluoro-4-methoxybenzoyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
PubChem CID72883542
Molecular FormulaC15H16F2N2O4
Molecular Weight326.30 g/mol
Exact Mass326.11
IUPAC Name(3aR,6aR)-5-(2,6-difluoro-4-methoxybenzoyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
SMILESCOc1cc(F)c(C(=O)N2C[C@H]3CNC[C@@]3(C(=O)O)C2)c(F)c1
InChIInChI=1S/C15H16F2N2O4/c1-23-9-2-10(16)12(11(17)3-9)13(20)19-5-8-4-18-6-15(8,7-19)14(21)22/h2-3,8,18H,4-7H2,1H3,(H,21,22)/t8-,15-/m1/s1
InChIKeyBCTJMOVVJWYFIF-ANRSDYALSA-N
XLogP0.72
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.30
LogP ≤ 50.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3aR,6aR)-5-(2,6-difluoro-4-methoxybenzoyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid with MolForge

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Related Compounds

(3aR,6aR)-5-(3-fluoro-2-methoxybenzoyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 133118603
(3aS,6aS)-5-(2-methyl-1,6-naphthyridine-3-carbonyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 50961222
(3aS,6aR)-2-(4-bromo-2,6-difluorobenzoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120682957
(3aR,6aR)-5-[(4-phenoxyphenyl)carbamoyl]-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 133126004
(3aS,6aS)-5-(1-benzylpyrazole-4-carbonyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 50984042
(3aS,6aS)-5-(2,3-dihydro-1-benzofuran-7-carbonyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 50949489
(3aR,6aR)-5-(4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 133119577
9-(2,6-difluoro-4-methoxybenzoyl)-2-methyl-2,9-diazaspiro[5.5]undecan-3-one
CID 72935399
(3aS,6aR)-2-(2-bromo-5-methoxybenzoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120682504
(2,6-difluoro-4-methoxyphenyl)-[(3R,4R)-3-hydroxy-4-(pyridin-4-ylmethyl)pyrrolidin-1-yl]methanone
CID 134707878
(3aS,6aS)-5-[1-(4-fluorophenyl)sulfonylpyrrolidine-2-carbonyl]-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 131657566
[(3aS,6aR)-3a,6a-dimethyl-2,3,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2-fluoro-4-methoxyphenyl)methanone
CID 142469619

Frequently Asked Questions

What is the IUPAC name of (3aR,6aR)-5-(2,6-difluoro-4-methoxybenzoyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The IUPAC name of (3aR,6aR)-5-(2,6-difluoro-4-methoxybenzoyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid (CID 72883542) is (3aR,6aR)-5-(2,6-difluoro-4-methoxybenzoyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid.
What is the SMILES notation for (3aR,6aR)-5-(2,6-difluoro-4-methoxybenzoyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aR,6aR)-5-(2,6-difluoro-4-methoxybenzoyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid is COc1cc(F)c(C(=O)N2C[C@H]3CNC[C@@]3(C(=O)O)C2)c(F)c1.
What is the InChIKey of (3aR,6aR)-5-(2,6-difluoro-4-methoxybenzoyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The InChIKey is BCTJMOVVJWYFIF-ANRSDYALSA-N. The full InChI is InChI=1S/C15H16F2N2O4/c1-23-9-2-10(16)12(11(17)3-9)13(20)19-5-8-4-18-6-15(8,7-19)14(21)22/h2-3,8,18H,4-7H2,1H3,(H,21,22)/t8-,15-/m1/s1.
What are the key properties of (3aR,6aR)-5-(2,6-difluoro-4-methoxybenzoyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
(3aR,6aR)-5-(2,6-difluoro-4-methoxybenzoyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid has a molecular weight of 326.30 g/mol, XLogP of 0.72, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aR)-5-(2,6-difluoro-4-methoxybenzoyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 72883542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).