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

C17H26N2O4 — CID 146119900

IUPAC(3S,3aS,6aS)-3-(cyclopropylmethoxy)-1-methyl-5-(oxane-4-carbonyl)-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrol-2-one
SMILESCN1C(=O)[C@@H](OCC2CC2)[C@H]2CN(C(=O)C3CCOCC3)C[C@H]21
InChIInChI=1S/C17H26N2O4/c1-18-14-9-19(16(20)12-4-6-22-7-5-12)8-13(14)15(17(18)21)23-10-11-2-3-11/h11-15H,2-10H2,1H3/t13-,14+,15-/m0/s1
InChIKeyQKDFIWDIJDQOGQ-ZNMIVQPWSA-N
MW322.41 g/mol
LogP0.51
Rot. Bonds4

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

(3S,3aS,6aS)-3-(cyclopropylmethoxy)-1-methyl-5-(oxane-4-carbonyl)-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrol-2-one (PubChem CID 146119900) has the molecular formula C17H26N2O4 and a molecular weight of 322.41 g/mol. Its IUPAC name is (3S,3aS,6aS)-3-(cyclopropylmethoxy)-1-methyl-5-(oxane-4-carbonyl)-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-(oxane-4-carbonyl)-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrol-2-one
PubChem CID146119900
Molecular FormulaC17H26N2O4
Molecular Weight322.41 g/mol
Exact Mass322.19
IUPAC Name(3S,3aS,6aS)-3-(cyclopropylmethoxy)-1-methyl-5-(oxane-4-carbonyl)-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrol-2-one
SMILESCN1C(=O)[C@@H](OCC2CC2)[C@H]2CN(C(=O)C3CCOCC3)C[C@H]21
InChIInChI=1S/C17H26N2O4/c1-18-14-9-19(16(20)12-4-6-22-7-5-12)8-13(14)15(17(18)21)23-10-11-2-3-11/h11-15H,2-10H2,1H3/t13-,14+,15-/m0/s1
InChIKeyQKDFIWDIJDQOGQ-ZNMIVQPWSA-N
XLogP0.51
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 50.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (3S,3aS,6aS)-3-(cyclopropylmethoxy)-1-methyl-5-(oxane-4-carbonyl)-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-(oxane-4-carbonyl)-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-(oxane-4-carbonyl)-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrol-2-one (CID 146119900) is (3S,3aS,6aS)-3-(cyclopropylmethoxy)-1-methyl-5-(oxane-4-carbonyl)-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-(oxane-4-carbonyl)-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-(oxane-4-carbonyl)-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrol-2-one is CN1C(=O)[C@@H](OCC2CC2)[C@H]2CN(C(=O)C3CCOCC3)C[C@H]21.
What is the InChIKey of (3S,3aS,6aS)-3-(cyclopropylmethoxy)-1-methyl-5-(oxane-4-carbonyl)-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrol-2-one?
The InChIKey is QKDFIWDIJDQOGQ-ZNMIVQPWSA-N. The full InChI is InChI=1S/C17H26N2O4/c1-18-14-9-19(16(20)12-4-6-22-7-5-12)8-13(14)15(17(18)21)23-10-11-2-3-11/h11-15H,2-10H2,1H3/t13-,14+,15-/m0/s1.
What are the key properties of (3S,3aS,6aS)-3-(cyclopropylmethoxy)-1-methyl-5-(oxane-4-carbonyl)-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrol-2-one?
(3S,3aS,6aS)-3-(cyclopropylmethoxy)-1-methyl-5-(oxane-4-carbonyl)-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrol-2-one has a molecular weight of 322.41 g/mol, XLogP of 0.51, 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-(oxane-4-carbonyl)-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrol-2-one is sourced from PubChem (CID 146119900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).