(3aS,6R,6aR)-4-methylsulfonyl-6-propan-2-yl-1-(1H-pyrrole-2-carbonyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one

C15H21N3O4S — CID 70105434

IUPAC(3aS,6R,6aR)-4-methylsulfonyl-6-propan-2-yl-1-(1H-pyrrole-2-carbonyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
SMILESCC(C)[C@H]1C(=O)N(S(C)(=O)=O)[C@H]2CCN(C(=O)c3ccc[nH]3)[C@H]12
InChIInChI=1S/C15H21N3O4S/c1-9(2)12-13-11(18(15(12)20)23(3,21)22)6-8-17(13)14(19)10-5-4-7-16-10/h4-5,7,9,11-13,16H,6,8H2,1-3H3/t11-,12+,13-/m0/s1
InChIKeyJXLNWSZQFLZASH-XQQFMLRXSA-N
MW339.42 g/mol
LogP0.67
Rot. Bonds3

About (3aS,6R,6aR)-4-methylsulfonyl-6-propan-2-yl-1-(1H-pyrrole-2-carbonyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one

(3aS,6R,6aR)-4-methylsulfonyl-6-propan-2-yl-1-(1H-pyrrole-2-carbonyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one (PubChem CID 70105434) has the molecular formula C15H21N3O4S and a molecular weight of 339.42 g/mol. Its IUPAC name is (3aS,6R,6aR)-4-methylsulfonyl-6-propan-2-yl-1-(1H-pyrrole-2-carbonyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one.

Molecular Properties

Compound Name(3aS,6R,6aR)-4-methylsulfonyl-6-propan-2-yl-1-(1H-pyrrole-2-carbonyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
PubChem CID70105434
Molecular FormulaC15H21N3O4S
Molecular Weight339.42 g/mol
Exact Mass339.13
IUPAC Name(3aS,6R,6aR)-4-methylsulfonyl-6-propan-2-yl-1-(1H-pyrrole-2-carbonyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
SMILESCC(C)[C@H]1C(=O)N(S(C)(=O)=O)[C@H]2CCN(C(=O)c3ccc[nH]3)[C@H]12
InChIInChI=1S/C15H21N3O4S/c1-9(2)12-13-11(18(15(12)20)23(3,21)22)6-8-17(13)14(19)10-5-4-7-16-10/h4-5,7,9,11-13,16H,6,8H2,1-3H3/t11-,12+,13-/m0/s1
InChIKeyJXLNWSZQFLZASH-XQQFMLRXSA-N
XLogP0.67
TPSA90.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.42
LogP ≤ 50.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3aS,6R,6aR)-4-methylsulfonyl-6-propan-2-yl-1-(1H-pyrrole-2-carbonyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,6R,6aR)-4-methylsulfonyl-6-propan-2-yl-1-(1H-pyrrole-2-carbonyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one?
The IUPAC name of (3aS,6R,6aR)-4-methylsulfonyl-6-propan-2-yl-1-(1H-pyrrole-2-carbonyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one (CID 70105434) is (3aS,6R,6aR)-4-methylsulfonyl-6-propan-2-yl-1-(1H-pyrrole-2-carbonyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one.
What is the SMILES notation for (3aS,6R,6aR)-4-methylsulfonyl-6-propan-2-yl-1-(1H-pyrrole-2-carbonyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one?
The canonical SMILES for (3aS,6R,6aR)-4-methylsulfonyl-6-propan-2-yl-1-(1H-pyrrole-2-carbonyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one is CC(C)[C@H]1C(=O)N(S(C)(=O)=O)[C@H]2CCN(C(=O)c3ccc[nH]3)[C@H]12.
What is the InChIKey of (3aS,6R,6aR)-4-methylsulfonyl-6-propan-2-yl-1-(1H-pyrrole-2-carbonyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one?
The InChIKey is JXLNWSZQFLZASH-XQQFMLRXSA-N. The full InChI is InChI=1S/C15H21N3O4S/c1-9(2)12-13-11(18(15(12)20)23(3,21)22)6-8-17(13)14(19)10-5-4-7-16-10/h4-5,7,9,11-13,16H,6,8H2,1-3H3/t11-,12+,13-/m0/s1.
What are the key properties of (3aS,6R,6aR)-4-methylsulfonyl-6-propan-2-yl-1-(1H-pyrrole-2-carbonyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one?
(3aS,6R,6aR)-4-methylsulfonyl-6-propan-2-yl-1-(1H-pyrrole-2-carbonyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one has a molecular weight of 339.42 g/mol, XLogP of 0.67, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6R,6aR)-4-methylsulfonyl-6-propan-2-yl-1-(1H-pyrrole-2-carbonyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one is sourced from PubChem (CID 70105434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).