4,4-dimethyl-1,2,3,3a,7,7a-hexahydropyrano[3,4-c]pyrrol-6-one

C9H15NO2 — CID 130057017

IUPAC4,4-dimethyl-1,2,3,3a,7,7a-hexahydropyrano[3,4-c]pyrrol-6-one
SMILESCC1(C)OC(=O)CC2CNCC21
InChIInChI=1S/C9H15NO2/c1-9(2)7-5-10-4-6(7)3-8(11)12-9/h6-7,10H,3-5H2,1-2H3
InChIKeyPKFHBBKLQUKKJG-UHFFFAOYSA-N
MW169.22 g/mol
LogP0.55
Rot. Bonds

About 4,4-dimethyl-1,2,3,3a,7,7a-hexahydropyrano[3,4-c]pyrrol-6-one

4,4-dimethyl-1,2,3,3a,7,7a-hexahydropyrano[3,4-c]pyrrol-6-one (PubChem CID 130057017) has the molecular formula C9H15NO2 and a molecular weight of 169.22 g/mol. Its IUPAC name is 4,4-dimethyl-1,2,3,3a,7,7a-hexahydropyrano[3,4-c]pyrrol-6-one.

Molecular Properties

Compound Name4,4-dimethyl-1,2,3,3a,7,7a-hexahydropyrano[3,4-c]pyrrol-6-one
PubChem CID130057017
Molecular FormulaC9H15NO2
Molecular Weight169.22 g/mol
Exact Mass169.11
IUPAC Name4,4-dimethyl-1,2,3,3a,7,7a-hexahydropyrano[3,4-c]pyrrol-6-one
SMILESCC1(C)OC(=O)CC2CNCC21
InChIInChI=1S/C9H15NO2/c1-9(2)7-5-10-4-6(7)3-8(11)12-9/h6-7,10H,3-5H2,1-2H3
InChIKeyPKFHBBKLQUKKJG-UHFFFAOYSA-N
XLogP0.55
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.22
LogP ≤ 50.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-1,2,3,3a,7,7a-hexahydropyrano[3,4-c]pyrrol-6-one?
The IUPAC name of 4,4-dimethyl-1,2,3,3a,7,7a-hexahydropyrano[3,4-c]pyrrol-6-one (CID 130057017) is 4,4-dimethyl-1,2,3,3a,7,7a-hexahydropyrano[3,4-c]pyrrol-6-one.
What is the SMILES notation for 4,4-dimethyl-1,2,3,3a,7,7a-hexahydropyrano[3,4-c]pyrrol-6-one?
The canonical SMILES for 4,4-dimethyl-1,2,3,3a,7,7a-hexahydropyrano[3,4-c]pyrrol-6-one is CC1(C)OC(=O)CC2CNCC21.
What is the InChIKey of 4,4-dimethyl-1,2,3,3a,7,7a-hexahydropyrano[3,4-c]pyrrol-6-one?
The InChIKey is PKFHBBKLQUKKJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO2/c1-9(2)7-5-10-4-6(7)3-8(11)12-9/h6-7,10H,3-5H2,1-2H3.
What are the key properties of 4,4-dimethyl-1,2,3,3a,7,7a-hexahydropyrano[3,4-c]pyrrol-6-one?
4,4-dimethyl-1,2,3,3a,7,7a-hexahydropyrano[3,4-c]pyrrol-6-one has a molecular weight of 169.22 g/mol, XLogP of 0.55, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-1,2,3,3a,7,7a-hexahydropyrano[3,4-c]pyrrol-6-one is sourced from PubChem (CID 130057017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).