(6S,6aS)-1-[1-(2,2-dimethylpropyl)azetidine-3-carbonyl]-4-methylsulfonyl-6-propan-2-yl-6,6a-dihydro-2H-pyrrolo[3,2-b]pyrrol-5-one

C19H31N3O4S — CID 70064597

IUPAC(6S,6aS)-1-[1-(2,2-dimethylpropyl)azetidine-3-carbonyl]-4-methylsulfonyl-6-propan-2-yl-6,6a-dihydro-2H-pyrrolo[3,2-b]pyrrol-5-one
SMILESCC(C)[C@@H]1C(=O)N(S(C)(=O)=O)C2=CCN(C(=O)C3CN(CC(C)(C)C)C3)[C@H]21
InChIInChI=1S/C19H31N3O4S/c1-12(2)15-16-14(22(18(15)24)27(6,25)26)7-8-21(16)17(23)13-9-20(10-13)11-19(3,4)5/h7,12-13,15-16H,8-11H2,1-6H3/t15-,16+/m0/s1
InChIKeyJZKGGISUSUXGKX-JKSUJKDBSA-N
MW397.54 g/mol
LogP1.13
Rot. Bonds4

About (6S,6aS)-1-[1-(2,2-dimethylpropyl)azetidine-3-carbonyl]-4-methylsulfonyl-6-propan-2-yl-6,6a-dihydro-2H-pyrrolo[3,2-b]pyrrol-5-one

(6S,6aS)-1-[1-(2,2-dimethylpropyl)azetidine-3-carbonyl]-4-methylsulfonyl-6-propan-2-yl-6,6a-dihydro-2H-pyrrolo[3,2-b]pyrrol-5-one (PubChem CID 70064597) has the molecular formula C19H31N3O4S and a molecular weight of 397.54 g/mol. Its IUPAC name is (6S,6aS)-1-[1-(2,2-dimethylpropyl)azetidine-3-carbonyl]-4-methylsulfonyl-6-propan-2-yl-6,6a-dihydro-2H-pyrrolo[3,2-b]pyrrol-5-one.

Molecular Properties

Compound Name(6S,6aS)-1-[1-(2,2-dimethylpropyl)azetidine-3-carbonyl]-4-methylsulfonyl-6-propan-2-yl-6,6a-dihydro-2H-pyrrolo[3,2-b]pyrrol-5-one
PubChem CID70064597
Molecular FormulaC19H31N3O4S
Molecular Weight397.54 g/mol
Exact Mass397.20
IUPAC Name(6S,6aS)-1-[1-(2,2-dimethylpropyl)azetidine-3-carbonyl]-4-methylsulfonyl-6-propan-2-yl-6,6a-dihydro-2H-pyrrolo[3,2-b]pyrrol-5-one
SMILESCC(C)[C@@H]1C(=O)N(S(C)(=O)=O)C2=CCN(C(=O)C3CN(CC(C)(C)C)C3)[C@H]21
InChIInChI=1S/C19H31N3O4S/c1-12(2)15-16-14(22(18(15)24)27(6,25)26)7-8-21(16)17(23)13-9-20(10-13)11-19(3,4)5/h7,12-13,15-16H,8-11H2,1-6H3/t15-,16+/m0/s1
InChIKeyJZKGGISUSUXGKX-JKSUJKDBSA-N
XLogP1.13
TPSA78.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.54
LogP ≤ 51.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (6S,6aS)-1-[1-(2,2-dimethylpropyl)azetidine-3-carbonyl]-4-methylsulfonyl-6-propan-2-yl-6,6a-dihydro-2H-pyrrolo[3,2-b]pyrrol-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (6S,6aS)-1-[1-(2,2-dimethylpropyl)azetidine-3-carbonyl]-4-methylsulfonyl-6-propan-2-yl-6,6a-dihydro-2H-pyrrolo[3,2-b]pyrrol-5-one?
The IUPAC name of (6S,6aS)-1-[1-(2,2-dimethylpropyl)azetidine-3-carbonyl]-4-methylsulfonyl-6-propan-2-yl-6,6a-dihydro-2H-pyrrolo[3,2-b]pyrrol-5-one (CID 70064597) is (6S,6aS)-1-[1-(2,2-dimethylpropyl)azetidine-3-carbonyl]-4-methylsulfonyl-6-propan-2-yl-6,6a-dihydro-2H-pyrrolo[3,2-b]pyrrol-5-one.
What is the SMILES notation for (6S,6aS)-1-[1-(2,2-dimethylpropyl)azetidine-3-carbonyl]-4-methylsulfonyl-6-propan-2-yl-6,6a-dihydro-2H-pyrrolo[3,2-b]pyrrol-5-one?
The canonical SMILES for (6S,6aS)-1-[1-(2,2-dimethylpropyl)azetidine-3-carbonyl]-4-methylsulfonyl-6-propan-2-yl-6,6a-dihydro-2H-pyrrolo[3,2-b]pyrrol-5-one is CC(C)[C@@H]1C(=O)N(S(C)(=O)=O)C2=CCN(C(=O)C3CN(CC(C)(C)C)C3)[C@H]21.
What is the InChIKey of (6S,6aS)-1-[1-(2,2-dimethylpropyl)azetidine-3-carbonyl]-4-methylsulfonyl-6-propan-2-yl-6,6a-dihydro-2H-pyrrolo[3,2-b]pyrrol-5-one?
The InChIKey is JZKGGISUSUXGKX-JKSUJKDBSA-N. The full InChI is InChI=1S/C19H31N3O4S/c1-12(2)15-16-14(22(18(15)24)27(6,25)26)7-8-21(16)17(23)13-9-20(10-13)11-19(3,4)5/h7,12-13,15-16H,8-11H2,1-6H3/t15-,16+/m0/s1.
What are the key properties of (6S,6aS)-1-[1-(2,2-dimethylpropyl)azetidine-3-carbonyl]-4-methylsulfonyl-6-propan-2-yl-6,6a-dihydro-2H-pyrrolo[3,2-b]pyrrol-5-one?
(6S,6aS)-1-[1-(2,2-dimethylpropyl)azetidine-3-carbonyl]-4-methylsulfonyl-6-propan-2-yl-6,6a-dihydro-2H-pyrrolo[3,2-b]pyrrol-5-one has a molecular weight of 397.54 g/mol, XLogP of 1.13, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,6aS)-1-[1-(2,2-dimethylpropyl)azetidine-3-carbonyl]-4-methylsulfonyl-6-propan-2-yl-6,6a-dihydro-2H-pyrrolo[3,2-b]pyrrol-5-one is sourced from PubChem (CID 70064597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).