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

C16H27N3O4S — CID 18395722

IUPAC(3aS,6R,6aR)-1-[(E)-4-(dimethylamino)but-2-enoyl]-4-methylsulfonyl-6-propan-2-yl-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)/C=C/CN(C)C)[C@H]12
InChIInChI=1S/C16H27N3O4S/c1-11(2)14-15-12(19(16(14)21)24(5,22)23)8-10-18(15)13(20)7-6-9-17(3)4/h6-7,11-12,14-15H,8-10H2,1-5H3/b7-6+/t12-,14+,15-/m0/s1
InChIKeyPOKUNBFJRDCCJR-RCCDOJLBSA-N
MW357.48 g/mol
LogP0.15
Rot. Bonds5

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

(3aS,6R,6aR)-1-[(E)-4-(dimethylamino)but-2-enoyl]-4-methylsulfonyl-6-propan-2-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one (PubChem CID 18395722) has the molecular formula C16H27N3O4S and a molecular weight of 357.48 g/mol. Its IUPAC name is (3aS,6R,6aR)-1-[(E)-4-(dimethylamino)but-2-enoyl]-4-methylsulfonyl-6-propan-2-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one.

Molecular Properties

Compound Name(3aS,6R,6aR)-1-[(E)-4-(dimethylamino)but-2-enoyl]-4-methylsulfonyl-6-propan-2-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
PubChem CID18395722
Molecular FormulaC16H27N3O4S
Molecular Weight357.48 g/mol
Exact Mass357.17
IUPAC Name(3aS,6R,6aR)-1-[(E)-4-(dimethylamino)but-2-enoyl]-4-methylsulfonyl-6-propan-2-yl-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)/C=C/CN(C)C)[C@H]12
InChIInChI=1S/C16H27N3O4S/c1-11(2)14-15-12(19(16(14)21)24(5,22)23)8-10-18(15)13(20)7-6-9-17(3)4/h6-7,11-12,14-15H,8-10H2,1-5H3/b7-6+/t12-,14+,15-/m0/s1
InChIKeyPOKUNBFJRDCCJR-RCCDOJLBSA-N
XLogP0.15
TPSA78.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.48
LogP ≤ 50.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (3aS,6R,6aR)-1-[(E)-4-(dimethylamino)but-2-enoyl]-4-methylsulfonyl-6-propan-2-yl-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)-1-[(E)-4-(dimethylamino)but-2-enoyl]-4-methylsulfonyl-6-propan-2-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one?
The IUPAC name of (3aS,6R,6aR)-1-[(E)-4-(dimethylamino)but-2-enoyl]-4-methylsulfonyl-6-propan-2-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one (CID 18395722) is (3aS,6R,6aR)-1-[(E)-4-(dimethylamino)but-2-enoyl]-4-methylsulfonyl-6-propan-2-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one.
What is the SMILES notation for (3aS,6R,6aR)-1-[(E)-4-(dimethylamino)but-2-enoyl]-4-methylsulfonyl-6-propan-2-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one?
The canonical SMILES for (3aS,6R,6aR)-1-[(E)-4-(dimethylamino)but-2-enoyl]-4-methylsulfonyl-6-propan-2-yl-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)/C=C/CN(C)C)[C@H]12.
What is the InChIKey of (3aS,6R,6aR)-1-[(E)-4-(dimethylamino)but-2-enoyl]-4-methylsulfonyl-6-propan-2-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one?
The InChIKey is POKUNBFJRDCCJR-RCCDOJLBSA-N. The full InChI is InChI=1S/C16H27N3O4S/c1-11(2)14-15-12(19(16(14)21)24(5,22)23)8-10-18(15)13(20)7-6-9-17(3)4/h6-7,11-12,14-15H,8-10H2,1-5H3/b7-6+/t12-,14+,15-/m0/s1.
What are the key properties of (3aS,6R,6aR)-1-[(E)-4-(dimethylamino)but-2-enoyl]-4-methylsulfonyl-6-propan-2-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one?
(3aS,6R,6aR)-1-[(E)-4-(dimethylamino)but-2-enoyl]-4-methylsulfonyl-6-propan-2-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one has a molecular weight of 357.48 g/mol, XLogP of 0.15, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6R,6aR)-1-[(E)-4-(dimethylamino)but-2-enoyl]-4-methylsulfonyl-6-propan-2-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one is sourced from PubChem (CID 18395722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).