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

C17H28N2O3 — CID 146119841

IUPAC(3S,3aS,6aS)-3-(cyclopropylmethoxy)-1-methyl-5-(oxan-4-ylmethyl)-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrol-2-one
SMILESCN1C(=O)[C@@H](OCC2CC2)[C@H]2CN(CC3CCOCC3)C[C@H]21
InChIInChI=1S/C17H28N2O3/c1-18-15-10-19(8-12-4-6-21-7-5-12)9-14(15)16(17(18)20)22-11-13-2-3-13/h12-16H,2-11H2,1H3/t14-,15+,16-/m0/s1
InChIKeyPWVYRNQYMIEDEQ-XHSDSOJGSA-N
MW308.42 g/mol
LogP0.98
Rot. Bonds5

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

(3S,3aS,6aS)-3-(cyclopropylmethoxy)-1-methyl-5-(oxan-4-ylmethyl)-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrol-2-one (PubChem CID 146119841) has the molecular formula C17H28N2O3 and a molecular weight of 308.42 g/mol. Its IUPAC name is (3S,3aS,6aS)-3-(cyclopropylmethoxy)-1-methyl-5-(oxan-4-ylmethyl)-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-(oxan-4-ylmethyl)-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrol-2-one
PubChem CID146119841
Molecular FormulaC17H28N2O3
Molecular Weight308.42 g/mol
Exact Mass308.21
IUPAC Name(3S,3aS,6aS)-3-(cyclopropylmethoxy)-1-methyl-5-(oxan-4-ylmethyl)-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrol-2-one
SMILESCN1C(=O)[C@@H](OCC2CC2)[C@H]2CN(CC3CCOCC3)C[C@H]21
InChIInChI=1S/C17H28N2O3/c1-18-15-10-19(8-12-4-6-21-7-5-12)9-14(15)16(17(18)20)22-11-13-2-3-13/h12-16H,2-11H2,1H3/t14-,15+,16-/m0/s1
InChIKeyPWVYRNQYMIEDEQ-XHSDSOJGSA-N
XLogP0.98
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.42
LogP ≤ 50.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (3S,3aS,6aS)-3-(cyclopropylmethoxy)-1-methyl-5-(oxan-4-ylmethyl)-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-(oxan-4-ylmethyl)-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-(oxan-4-ylmethyl)-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrol-2-one (CID 146119841) is (3S,3aS,6aS)-3-(cyclopropylmethoxy)-1-methyl-5-(oxan-4-ylmethyl)-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-(oxan-4-ylmethyl)-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-(oxan-4-ylmethyl)-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrol-2-one is CN1C(=O)[C@@H](OCC2CC2)[C@H]2CN(CC3CCOCC3)C[C@H]21.
What is the InChIKey of (3S,3aS,6aS)-3-(cyclopropylmethoxy)-1-methyl-5-(oxan-4-ylmethyl)-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrol-2-one?
The InChIKey is PWVYRNQYMIEDEQ-XHSDSOJGSA-N. The full InChI is InChI=1S/C17H28N2O3/c1-18-15-10-19(8-12-4-6-21-7-5-12)9-14(15)16(17(18)20)22-11-13-2-3-13/h12-16H,2-11H2,1H3/t14-,15+,16-/m0/s1.
What are the key properties of (3S,3aS,6aS)-3-(cyclopropylmethoxy)-1-methyl-5-(oxan-4-ylmethyl)-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrol-2-one?
(3S,3aS,6aS)-3-(cyclopropylmethoxy)-1-methyl-5-(oxan-4-ylmethyl)-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrol-2-one has a molecular weight of 308.42 g/mol, XLogP of 0.98, 5 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-(oxan-4-ylmethyl)-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrol-2-one is sourced from PubChem (CID 146119841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).