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

C15H20N2O5S — CID 18395733

IUPAC(3aS,6R,6aR)-1-(furan-2-carbonyl)-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)c3ccco3)[C@H]12
InChIInChI=1S/C15H20N2O5S/c1-9(2)12-13-10(17(15(12)19)23(3,20)21)6-7-16(13)14(18)11-5-4-8-22-11/h4-5,8-10,12-13H,6-7H2,1-3H3/t10-,12+,13-/m0/s1
InChIKeyQKOYYBIHSGKSHF-UHTWSYAYSA-N
MW340.40 g/mol
LogP0.94
Rot. Bonds3

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

(3aS,6R,6aR)-1-(furan-2-carbonyl)-4-methylsulfonyl-6-propan-2-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one (PubChem CID 18395733) has the molecular formula C15H20N2O5S and a molecular weight of 340.40 g/mol. Its IUPAC name is (3aS,6R,6aR)-1-(furan-2-carbonyl)-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-(furan-2-carbonyl)-4-methylsulfonyl-6-propan-2-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
PubChem CID18395733
Molecular FormulaC15H20N2O5S
Molecular Weight340.40 g/mol
Exact Mass340.11
IUPAC Name(3aS,6R,6aR)-1-(furan-2-carbonyl)-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)c3ccco3)[C@H]12
InChIInChI=1S/C15H20N2O5S/c1-9(2)12-13-10(17(15(12)19)23(3,20)21)6-7-16(13)14(18)11-5-4-8-22-11/h4-5,8-10,12-13H,6-7H2,1-3H3/t10-,12+,13-/m0/s1
InChIKeyQKOYYBIHSGKSHF-UHTWSYAYSA-N
XLogP0.94
TPSA87.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.40
LogP ≤ 50.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (3aS,6R,6aR)-1-(furan-2-carbonyl)-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-(furan-2-carbonyl)-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-(furan-2-carbonyl)-4-methylsulfonyl-6-propan-2-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one (CID 18395733) is (3aS,6R,6aR)-1-(furan-2-carbonyl)-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-(furan-2-carbonyl)-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-(furan-2-carbonyl)-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)c3ccco3)[C@H]12.
What is the InChIKey of (3aS,6R,6aR)-1-(furan-2-carbonyl)-4-methylsulfonyl-6-propan-2-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one?
The InChIKey is QKOYYBIHSGKSHF-UHTWSYAYSA-N. The full InChI is InChI=1S/C15H20N2O5S/c1-9(2)12-13-10(17(15(12)19)23(3,20)21)6-7-16(13)14(18)11-5-4-8-22-11/h4-5,8-10,12-13H,6-7H2,1-3H3/t10-,12+,13-/m0/s1.
What are the key properties of (3aS,6R,6aR)-1-(furan-2-carbonyl)-4-methylsulfonyl-6-propan-2-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one?
(3aS,6R,6aR)-1-(furan-2-carbonyl)-4-methylsulfonyl-6-propan-2-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one has a molecular weight of 340.40 g/mol, XLogP of 0.94, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6R,6aR)-1-(furan-2-carbonyl)-4-methylsulfonyl-6-propan-2-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one is sourced from PubChem (CID 18395733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).