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

C15H17FN2O4 — CID 133118603

IUPAC(3aR,6aR)-5-(3-fluoro-2-methoxybenzoyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
SMILESCOc1c(F)cccc1C(=O)N1C[C@H]2CNC[C@@]2(C(=O)O)C1
InChIInChI=1S/C15H17FN2O4/c1-22-12-10(3-2-4-11(12)16)13(19)18-6-9-5-17-7-15(9,8-18)14(20)21/h2-4,9,17H,5-8H2,1H3,(H,20,21)/t9-,15-/m1/s1
InChIKeyIPBDDLPQTLHQQF-RFAUZJTJSA-N
MW308.31 g/mol
LogP0.58
Rot. Bonds3

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

(3aR,6aR)-5-(3-fluoro-2-methoxybenzoyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid (PubChem CID 133118603) has the molecular formula C15H17FN2O4 and a molecular weight of 308.31 g/mol. Its IUPAC name is (3aR,6aR)-5-(3-fluoro-2-methoxybenzoyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aR,6aR)-5-(3-fluoro-2-methoxybenzoyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
PubChem CID133118603
Molecular FormulaC15H17FN2O4
Molecular Weight308.31 g/mol
Exact Mass308.12
IUPAC Name(3aR,6aR)-5-(3-fluoro-2-methoxybenzoyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
SMILESCOc1c(F)cccc1C(=O)N1C[C@H]2CNC[C@@]2(C(=O)O)C1
InChIInChI=1S/C15H17FN2O4/c1-22-12-10(3-2-4-11(12)16)13(19)18-6-9-5-17-7-15(9,8-18)14(20)21/h2-4,9,17H,5-8H2,1H3,(H,20,21)/t9-,15-/m1/s1
InChIKeyIPBDDLPQTLHQQF-RFAUZJTJSA-N
XLogP0.58
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.31
LogP ≤ 50.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3aR,6aR)-5-(2,6-difluoro-4-methoxybenzoyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 72883542
(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
(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
(3-fluoro-2-methoxyphenyl)-[3-hydroxy-3-(hydroxymethyl)piperidin-1-yl]methanone
CID 56905075
(3aS,6aS)-5-(benzenesulfonylcarbamoyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 46991228
2-[(3S)-1-(3-fluoro-2-methoxybenzoyl)pyrrolidin-3-yl]benzoic acid
CID 95722755
(3aS,7aS)-2-[2-(difluoromethoxy)-3-methoxybenzoyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120629166
(3S,4S)-4-benzyl-1-(3-fluoro-2-methoxybenzoyl)-3-hydroxypiperidine-4-carboxylic acid
CID 156584913
(3aR,6aR)-5-[(4-phenoxyphenyl)carbamoyl]-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 133126004
4-benzyl-3-ethyl-1-(3-fluoro-2-methoxybenzoyl)-1,4-diazepan-5-one
CID 56868853
(3aS,6aS)-5-(1-benzylpyrazole-4-carbonyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 50984042
8-(3-fluoro-2-methoxybenzoyl)-2,8-diazaspiro[4.5]decan-3-one
CID 50969847

Frequently Asked Questions

What is the IUPAC name of (3aR,6aR)-5-(3-fluoro-2-methoxybenzoyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The IUPAC name of (3aR,6aR)-5-(3-fluoro-2-methoxybenzoyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid (CID 133118603) is (3aR,6aR)-5-(3-fluoro-2-methoxybenzoyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid.
What is the SMILES notation for (3aR,6aR)-5-(3-fluoro-2-methoxybenzoyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aR,6aR)-5-(3-fluoro-2-methoxybenzoyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid is COc1c(F)cccc1C(=O)N1C[C@H]2CNC[C@@]2(C(=O)O)C1.
What is the InChIKey of (3aR,6aR)-5-(3-fluoro-2-methoxybenzoyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The InChIKey is IPBDDLPQTLHQQF-RFAUZJTJSA-N. The full InChI is InChI=1S/C15H17FN2O4/c1-22-12-10(3-2-4-11(12)16)13(19)18-6-9-5-17-7-15(9,8-18)14(20)21/h2-4,9,17H,5-8H2,1H3,(H,20,21)/t9-,15-/m1/s1.
What are the key properties of (3aR,6aR)-5-(3-fluoro-2-methoxybenzoyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
(3aR,6aR)-5-(3-fluoro-2-methoxybenzoyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid has a molecular weight of 308.31 g/mol, XLogP of 0.58, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aR)-5-(3-fluoro-2-methoxybenzoyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 133118603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).