(3aS,6aR)-2-[(2R)-1-acetylpyrrolidine-2-carbonyl]-5-(2,5-dimethylthiophen-3-yl)-3a,6a-difluoro-3,6-dihydro-1H-pyrrolo[3,4-c]pyrrol-4-one

C19H23F2N3O3S — CID 125232990

IUPAC(3aS,6aR)-2-[(2R)-1-acetylpyrrolidine-2-carbonyl]-5-(2,5-dimethylthiophen-3-yl)-3a,6a-difluoro-3,6-dihydro-1H-pyrrolo[3,4-c]pyrrol-4-one
SMILESCC(=O)N1CCC[C@@H]1C(=O)N1C[C@@]2(F)CN(c3cc(C)sc3C)C(=O)[C@@]2(F)C1
InChIInChI=1S/C19H23F2N3O3S/c1-11-7-15(12(2)28-11)24-9-18(20)8-22(10-19(18,21)17(24)27)16(26)14-5-4-6-23(14)13(3)25/h7,14H,4-6,8-10H2,1-3H3/t14-,18-,19+/m1/s1
InChIKeyZNJBKRBOHMKSBK-ZMYBRWDISA-N
MW411.47 g/mol
LogP1.98
Rot. Bonds2

About (3aS,6aR)-2-[(2R)-1-acetylpyrrolidine-2-carbonyl]-5-(2,5-dimethylthiophen-3-yl)-3a,6a-difluoro-3,6-dihydro-1H-pyrrolo[3,4-c]pyrrol-4-one

(3aS,6aR)-2-[(2R)-1-acetylpyrrolidine-2-carbonyl]-5-(2,5-dimethylthiophen-3-yl)-3a,6a-difluoro-3,6-dihydro-1H-pyrrolo[3,4-c]pyrrol-4-one (PubChem CID 125232990) has the molecular formula C19H23F2N3O3S and a molecular weight of 411.47 g/mol. Its IUPAC name is (3aS,6aR)-2-[(2R)-1-acetylpyrrolidine-2-carbonyl]-5-(2,5-dimethylthiophen-3-yl)-3a,6a-difluoro-3,6-dihydro-1H-pyrrolo[3,4-c]pyrrol-4-one.

Molecular Properties

Compound Name(3aS,6aR)-2-[(2R)-1-acetylpyrrolidine-2-carbonyl]-5-(2,5-dimethylthiophen-3-yl)-3a,6a-difluoro-3,6-dihydro-1H-pyrrolo[3,4-c]pyrrol-4-one
PubChem CID125232990
Molecular FormulaC19H23F2N3O3S
Molecular Weight411.47 g/mol
Exact Mass411.14
IUPAC Name(3aS,6aR)-2-[(2R)-1-acetylpyrrolidine-2-carbonyl]-5-(2,5-dimethylthiophen-3-yl)-3a,6a-difluoro-3,6-dihydro-1H-pyrrolo[3,4-c]pyrrol-4-one
SMILESCC(=O)N1CCC[C@@H]1C(=O)N1C[C@@]2(F)CN(c3cc(C)sc3C)C(=O)[C@@]2(F)C1
InChIInChI=1S/C19H23F2N3O3S/c1-11-7-15(12(2)28-11)24-9-18(20)8-22(10-19(18,21)17(24)27)16(26)14-5-4-6-23(14)13(3)25/h7,14H,4-6,8-10H2,1-3H3/t14-,18-,19+/m1/s1
InChIKeyZNJBKRBOHMKSBK-ZMYBRWDISA-N
XLogP1.98
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.47
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-2-[(2R)-1-acetylpyrrolidine-2-carbonyl]-5-(2,5-dimethylthiophen-3-yl)-3a,6a-difluoro-3,6-dihydro-1H-pyrrolo[3,4-c]pyrrol-4-one?
The IUPAC name of (3aS,6aR)-2-[(2R)-1-acetylpyrrolidine-2-carbonyl]-5-(2,5-dimethylthiophen-3-yl)-3a,6a-difluoro-3,6-dihydro-1H-pyrrolo[3,4-c]pyrrol-4-one (CID 125232990) is (3aS,6aR)-2-[(2R)-1-acetylpyrrolidine-2-carbonyl]-5-(2,5-dimethylthiophen-3-yl)-3a,6a-difluoro-3,6-dihydro-1H-pyrrolo[3,4-c]pyrrol-4-one.
What is the SMILES notation for (3aS,6aR)-2-[(2R)-1-acetylpyrrolidine-2-carbonyl]-5-(2,5-dimethylthiophen-3-yl)-3a,6a-difluoro-3,6-dihydro-1H-pyrrolo[3,4-c]pyrrol-4-one?
The canonical SMILES for (3aS,6aR)-2-[(2R)-1-acetylpyrrolidine-2-carbonyl]-5-(2,5-dimethylthiophen-3-yl)-3a,6a-difluoro-3,6-dihydro-1H-pyrrolo[3,4-c]pyrrol-4-one is CC(=O)N1CCC[C@@H]1C(=O)N1C[C@@]2(F)CN(c3cc(C)sc3C)C(=O)[C@@]2(F)C1.
What is the InChIKey of (3aS,6aR)-2-[(2R)-1-acetylpyrrolidine-2-carbonyl]-5-(2,5-dimethylthiophen-3-yl)-3a,6a-difluoro-3,6-dihydro-1H-pyrrolo[3,4-c]pyrrol-4-one?
The InChIKey is ZNJBKRBOHMKSBK-ZMYBRWDISA-N. The full InChI is InChI=1S/C19H23F2N3O3S/c1-11-7-15(12(2)28-11)24-9-18(20)8-22(10-19(18,21)17(24)27)16(26)14-5-4-6-23(14)13(3)25/h7,14H,4-6,8-10H2,1-3H3/t14-,18-,19+/m1/s1.
What are the key properties of (3aS,6aR)-2-[(2R)-1-acetylpyrrolidine-2-carbonyl]-5-(2,5-dimethylthiophen-3-yl)-3a,6a-difluoro-3,6-dihydro-1H-pyrrolo[3,4-c]pyrrol-4-one?
(3aS,6aR)-2-[(2R)-1-acetylpyrrolidine-2-carbonyl]-5-(2,5-dimethylthiophen-3-yl)-3a,6a-difluoro-3,6-dihydro-1H-pyrrolo[3,4-c]pyrrol-4-one has a molecular weight of 411.47 g/mol, XLogP of 1.98, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-2-[(2R)-1-acetylpyrrolidine-2-carbonyl]-5-(2,5-dimethylthiophen-3-yl)-3a,6a-difluoro-3,6-dihydro-1H-pyrrolo[3,4-c]pyrrol-4-one is sourced from PubChem (CID 125232990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).