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

C15H22N2O3 — CID 146119904

IUPAC(3S,3aS,6aS)-5-(cyclopropanecarbonyl)-3-(cyclopropylmethoxy)-1-methyl-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrol-2-one
SMILESCN1C(=O)[C@@H](OCC2CC2)[C@H]2CN(C(=O)C3CC3)C[C@H]21
InChIInChI=1S/C15H22N2O3/c1-16-12-7-17(14(18)10-4-5-10)6-11(12)13(15(16)19)20-8-9-2-3-9/h9-13H,2-8H2,1H3/t11-,12+,13-/m0/s1
InChIKeyXITRZWLUWYSYCE-XQQFMLRXSA-N
MW278.35 g/mol
LogP0.49
Rot. Bonds4

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

(3S,3aS,6aS)-5-(cyclopropanecarbonyl)-3-(cyclopropylmethoxy)-1-methyl-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrol-2-one (PubChem CID 146119904) has the molecular formula C15H22N2O3 and a molecular weight of 278.35 g/mol. Its IUPAC name is (3S,3aS,6aS)-5-(cyclopropanecarbonyl)-3-(cyclopropylmethoxy)-1-methyl-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrol-2-one.

Molecular Properties

Compound Name(3S,3aS,6aS)-5-(cyclopropanecarbonyl)-3-(cyclopropylmethoxy)-1-methyl-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrol-2-one
PubChem CID146119904
Molecular FormulaC15H22N2O3
Molecular Weight278.35 g/mol
Exact Mass278.16
IUPAC Name(3S,3aS,6aS)-5-(cyclopropanecarbonyl)-3-(cyclopropylmethoxy)-1-methyl-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrol-2-one
SMILESCN1C(=O)[C@@H](OCC2CC2)[C@H]2CN(C(=O)C3CC3)C[C@H]21
InChIInChI=1S/C15H22N2O3/c1-16-12-7-17(14(18)10-4-5-10)6-11(12)13(15(16)19)20-8-9-2-3-9/h9-13H,2-8H2,1H3/t11-,12+,13-/m0/s1
InChIKeyXITRZWLUWYSYCE-XQQFMLRXSA-N
XLogP0.49
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 50.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (3S,3aS,6aS)-5-(cyclopropanecarbonyl)-3-(cyclopropylmethoxy)-1-methyl-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)-5-(cyclopropanecarbonyl)-3-(cyclopropylmethoxy)-1-methyl-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrol-2-one?
The IUPAC name of (3S,3aS,6aS)-5-(cyclopropanecarbonyl)-3-(cyclopropylmethoxy)-1-methyl-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrol-2-one (CID 146119904) is (3S,3aS,6aS)-5-(cyclopropanecarbonyl)-3-(cyclopropylmethoxy)-1-methyl-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrol-2-one.
What is the SMILES notation for (3S,3aS,6aS)-5-(cyclopropanecarbonyl)-3-(cyclopropylmethoxy)-1-methyl-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrol-2-one?
The canonical SMILES for (3S,3aS,6aS)-5-(cyclopropanecarbonyl)-3-(cyclopropylmethoxy)-1-methyl-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrol-2-one is CN1C(=O)[C@@H](OCC2CC2)[C@H]2CN(C(=O)C3CC3)C[C@H]21.
What is the InChIKey of (3S,3aS,6aS)-5-(cyclopropanecarbonyl)-3-(cyclopropylmethoxy)-1-methyl-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrol-2-one?
The InChIKey is XITRZWLUWYSYCE-XQQFMLRXSA-N. The full InChI is InChI=1S/C15H22N2O3/c1-16-12-7-17(14(18)10-4-5-10)6-11(12)13(15(16)19)20-8-9-2-3-9/h9-13H,2-8H2,1H3/t11-,12+,13-/m0/s1.
What are the key properties of (3S,3aS,6aS)-5-(cyclopropanecarbonyl)-3-(cyclopropylmethoxy)-1-methyl-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrol-2-one?
(3S,3aS,6aS)-5-(cyclopropanecarbonyl)-3-(cyclopropylmethoxy)-1-methyl-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrol-2-one has a molecular weight of 278.35 g/mol, XLogP of 0.49, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aS,6aS)-5-(cyclopropanecarbonyl)-3-(cyclopropylmethoxy)-1-methyl-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrol-2-one is sourced from PubChem (CID 146119904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).