(3aS,6aS)-2-acetyl-5-[2-(3,4-difluorophenyl)acetyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid

C17H18F2N2O4 — CID 121499061

IUPAC(3aS,6aS)-2-acetyl-5-[2-(3,4-difluorophenyl)acetyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
SMILESCC(=O)N1C[C@H]2CN(C(=O)Cc3ccc(F)c(F)c3)C[C@@]2(C(=O)O)C1
InChIInChI=1S/C17H18F2N2O4/c1-10(22)20-6-12-7-21(9-17(12,8-20)16(24)25)15(23)5-11-2-3-13(18)14(19)4-11/h2-4,12H,5-9H2,1H3,(H,24,25)/t12-,17-/m0/s1
InChIKeyVYTMXYSUMURTFG-SJCJKPOMSA-N
MW352.34 g/mol
LogP0.90
Rot. Bonds3

About (3aS,6aS)-2-acetyl-5-[2-(3,4-difluorophenyl)acetyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid

(3aS,6aS)-2-acetyl-5-[2-(3,4-difluorophenyl)acetyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid (PubChem CID 121499061) has the molecular formula C17H18F2N2O4 and a molecular weight of 352.34 g/mol. Its IUPAC name is (3aS,6aS)-2-acetyl-5-[2-(3,4-difluorophenyl)acetyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aS,6aS)-2-acetyl-5-[2-(3,4-difluorophenyl)acetyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
PubChem CID121499061
Molecular FormulaC17H18F2N2O4
Molecular Weight352.34 g/mol
Exact Mass352.12
IUPAC Name(3aS,6aS)-2-acetyl-5-[2-(3,4-difluorophenyl)acetyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
SMILESCC(=O)N1C[C@H]2CN(C(=O)Cc3ccc(F)c(F)c3)C[C@@]2(C(=O)O)C1
InChIInChI=1S/C17H18F2N2O4/c1-10(22)20-6-12-7-21(9-17(12,8-20)16(24)25)15(23)5-11-2-3-13(18)14(19)4-11/h2-4,12H,5-9H2,1H3,(H,24,25)/t12-,17-/m0/s1
InChIKeyVYTMXYSUMURTFG-SJCJKPOMSA-N
XLogP0.90
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.34
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3aS,6aS)-2-acetyl-5-[2-(3,4-difluorophenyl)acetyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid with MolForge

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Related Compounds

(3aR,6aR)-2-(cyclobutylmethyl)-5-[2-(3,4-difluorophenyl)acetyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 72903437
(3aS,6aS)-2-acetyl-5-(2-phenoxyacetyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 50967946
2-(3,4-difluorophenyl)-1-pyrrolidin-1-ylethanone
CID 71683361
(3aR,7aR)-2-[2-(4-fluorophenyl)acetyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 137342174
1-[5-(3,4-difluorobenzoyl)-3a-(pyrrolidine-1-carbonyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]ethanone
CID 171143405
1-[2-(3,4-difluorophenyl)acetyl]-4-phenylpiperidine-4-carboxylic acid
CID 120512865
2-cyclopentyl-5-[2-(3-methoxyphenyl)acetyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 156604502
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(3,4-difluorophenyl)ethanone
CID 120809329
1-[2-(3,4-difluorophenyl)acetyl]-3-(2-methoxyethyl)piperidine-3-carboxylic acid
CID 72894002
1-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-2-(3,4-difluorophenyl)ethanone
CID 124517329
(3aS,7aS)-2-[2-(1,3-benzodioxol-5-yl)acetyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120627462
(3aS,6aS)-2-acetyl-5-[(2-chlorophenyl)methylsulfonyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 72857411

Frequently Asked Questions

What is the IUPAC name of (3aS,6aS)-2-acetyl-5-[2-(3,4-difluorophenyl)acetyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The IUPAC name of (3aS,6aS)-2-acetyl-5-[2-(3,4-difluorophenyl)acetyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid (CID 121499061) is (3aS,6aS)-2-acetyl-5-[2-(3,4-difluorophenyl)acetyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid.
What is the SMILES notation for (3aS,6aS)-2-acetyl-5-[2-(3,4-difluorophenyl)acetyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aS,6aS)-2-acetyl-5-[2-(3,4-difluorophenyl)acetyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid is CC(=O)N1C[C@H]2CN(C(=O)Cc3ccc(F)c(F)c3)C[C@@]2(C(=O)O)C1.
What is the InChIKey of (3aS,6aS)-2-acetyl-5-[2-(3,4-difluorophenyl)acetyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The InChIKey is VYTMXYSUMURTFG-SJCJKPOMSA-N. The full InChI is InChI=1S/C17H18F2N2O4/c1-10(22)20-6-12-7-21(9-17(12,8-20)16(24)25)15(23)5-11-2-3-13(18)14(19)4-11/h2-4,12H,5-9H2,1H3,(H,24,25)/t12-,17-/m0/s1.
What are the key properties of (3aS,6aS)-2-acetyl-5-[2-(3,4-difluorophenyl)acetyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
(3aS,6aS)-2-acetyl-5-[2-(3,4-difluorophenyl)acetyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid has a molecular weight of 352.34 g/mol, XLogP of 0.90, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aS)-2-acetyl-5-[2-(3,4-difluorophenyl)acetyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 121499061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).