(3S,3aS,6aS)-3-(cyclopropylmethoxy)-1-methyl-5-methylsulfonyl-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrol-2-one

C12H20N2O4S — CID 146119906

IUPAC(3S,3aS,6aS)-3-(cyclopropylmethoxy)-1-methyl-5-methylsulfonyl-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrol-2-one
SMILESCN1C(=O)[C@@H](OCC2CC2)[C@H]2CN(S(C)(=O)=O)C[C@H]21
InChIInChI=1S/C12H20N2O4S/c1-13-10-6-14(19(2,16)17)5-9(10)11(12(13)15)18-7-8-3-4-8/h8-11H,3-7H2,1-2H3/t9-,10+,11-/m0/s1
InChIKeyHSPNHALREBSPOM-AXFHLTTASA-N
MW288.37 g/mol
LogP-0.49
Rot. Bonds4

About (3S,3aS,6aS)-3-(cyclopropylmethoxy)-1-methyl-5-methylsulfonyl-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrol-2-one

(3S,3aS,6aS)-3-(cyclopropylmethoxy)-1-methyl-5-methylsulfonyl-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrol-2-one (PubChem CID 146119906) has the molecular formula C12H20N2O4S and a molecular weight of 288.37 g/mol. Its IUPAC name is (3S,3aS,6aS)-3-(cyclopropylmethoxy)-1-methyl-5-methylsulfonyl-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrol-2-one.

Molecular Properties

Compound Name(3S,3aS,6aS)-3-(cyclopropylmethoxy)-1-methyl-5-methylsulfonyl-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrol-2-one
PubChem CID146119906
Molecular FormulaC12H20N2O4S
Molecular Weight288.37 g/mol
Exact Mass288.11
IUPAC Name(3S,3aS,6aS)-3-(cyclopropylmethoxy)-1-methyl-5-methylsulfonyl-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrol-2-one
SMILESCN1C(=O)[C@@H](OCC2CC2)[C@H]2CN(S(C)(=O)=O)C[C@H]21
InChIInChI=1S/C12H20N2O4S/c1-13-10-6-14(19(2,16)17)5-9(10)11(12(13)15)18-7-8-3-4-8/h8-11H,3-7H2,1-2H3/t9-,10+,11-/m0/s1
InChIKeyHSPNHALREBSPOM-AXFHLTTASA-N
XLogP-0.49
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.37
LogP ≤ 5-0.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (3S,3aS,6aS)-3-(cyclopropylmethoxy)-1-methyl-5-methylsulfonyl-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrol-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,3aS,6aS)-3-(cyclopropylmethoxy)-1-methyl-5-methylsulfonyl-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrol-2-one?
The IUPAC name of (3S,3aS,6aS)-3-(cyclopropylmethoxy)-1-methyl-5-methylsulfonyl-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrol-2-one (CID 146119906) is (3S,3aS,6aS)-3-(cyclopropylmethoxy)-1-methyl-5-methylsulfonyl-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrol-2-one.
What is the SMILES notation for (3S,3aS,6aS)-3-(cyclopropylmethoxy)-1-methyl-5-methylsulfonyl-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrol-2-one?
The canonical SMILES for (3S,3aS,6aS)-3-(cyclopropylmethoxy)-1-methyl-5-methylsulfonyl-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrol-2-one is CN1C(=O)[C@@H](OCC2CC2)[C@H]2CN(S(C)(=O)=O)C[C@H]21.
What is the InChIKey of (3S,3aS,6aS)-3-(cyclopropylmethoxy)-1-methyl-5-methylsulfonyl-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrol-2-one?
The InChIKey is HSPNHALREBSPOM-AXFHLTTASA-N. The full InChI is InChI=1S/C12H20N2O4S/c1-13-10-6-14(19(2,16)17)5-9(10)11(12(13)15)18-7-8-3-4-8/h8-11H,3-7H2,1-2H3/t9-,10+,11-/m0/s1.
What are the key properties of (3S,3aS,6aS)-3-(cyclopropylmethoxy)-1-methyl-5-methylsulfonyl-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrol-2-one?
(3S,3aS,6aS)-3-(cyclopropylmethoxy)-1-methyl-5-methylsulfonyl-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrol-2-one has a molecular weight of 288.37 g/mol, XLogP of -0.49, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aS,6aS)-3-(cyclopropylmethoxy)-1-methyl-5-methylsulfonyl-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrol-2-one is sourced from PubChem (CID 146119906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).