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

C15H20N2O5S — CID 18395732

IUPAC(3aS,6R,6aR)-1-(furan-2-carbonyl)-4-methylsulfonyl-6-propyl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
SMILESCCC[C@H]1C(=O)N(S(C)(=O)=O)[C@H]2CCN(C(=O)c3ccco3)[C@H]12
InChIInChI=1S/C15H20N2O5S/c1-3-5-10-13-11(17(14(10)18)23(2,20)21)7-8-16(13)15(19)12-6-4-9-22-12/h4,6,9-11,13H,3,5,7-8H2,1-2H3/t10-,11+,13-/m1/s1
InChIKeyFHWPHSMAANTQCC-NTZNESFSSA-N
MW340.40 g/mol
LogP1.08
Rot. Bonds4

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

(3aS,6R,6aR)-1-(furan-2-carbonyl)-4-methylsulfonyl-6-propyl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one (PubChem CID 18395732) 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-propyl-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-propyl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
PubChem CID18395732
Molecular FormulaC15H20N2O5S
Molecular Weight340.40 g/mol
Exact Mass340.11
IUPAC Name(3aS,6R,6aR)-1-(furan-2-carbonyl)-4-methylsulfonyl-6-propyl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
SMILESCCC[C@H]1C(=O)N(S(C)(=O)=O)[C@H]2CCN(C(=O)c3ccco3)[C@H]12
InChIInChI=1S/C15H20N2O5S/c1-3-5-10-13-11(17(14(10)18)23(2,20)21)7-8-16(13)15(19)12-6-4-9-22-12/h4,6,9-11,13H,3,5,7-8H2,1-2H3/t10-,11+,13-/m1/s1
InChIKeyFHWPHSMAANTQCC-NTZNESFSSA-N
XLogP1.08
TPSA87.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.40
LogP ≤ 51.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (3aS,6R,6aR)-1-(furan-2-carbonyl)-4-methylsulfonyl-6-propyl-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-propyl-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-propyl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one (CID 18395732) is (3aS,6R,6aR)-1-(furan-2-carbonyl)-4-methylsulfonyl-6-propyl-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-propyl-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-propyl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one is CCC[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-propyl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one?
The InChIKey is FHWPHSMAANTQCC-NTZNESFSSA-N. The full InChI is InChI=1S/C15H20N2O5S/c1-3-5-10-13-11(17(14(10)18)23(2,20)21)7-8-16(13)15(19)12-6-4-9-22-12/h4,6,9-11,13H,3,5,7-8H2,1-2H3/t10-,11+,13-/m1/s1.
What are the key properties of (3aS,6R,6aR)-1-(furan-2-carbonyl)-4-methylsulfonyl-6-propyl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one?
(3aS,6R,6aR)-1-(furan-2-carbonyl)-4-methylsulfonyl-6-propyl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one has a molecular weight of 340.40 g/mol, XLogP of 1.08, 4 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-propyl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one is sourced from PubChem (CID 18395732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).