1,2-diethyl-7-methyl-2,3,3a,4,7,7a-hexahydropyrano[3,4-b]pyrrol-5-one

C12H21NO2 — CID 70849437

IUPAC1,2-diethyl-7-methyl-2,3,3a,4,7,7a-hexahydropyrano[3,4-b]pyrrol-5-one
SMILESCCC1CC2CC(=O)OC(C)C2N1CC
InChIInChI=1S/C12H21NO2/c1-4-10-6-9-7-11(14)15-8(3)12(9)13(10)5-2/h8-10,12H,4-7H2,1-3H3
InChIKeyKDGKXLOPWNBNNJ-UHFFFAOYSA-N
MW211.30 g/mol
LogP1.81
Rot. Bonds2

About 1,2-diethyl-7-methyl-2,3,3a,4,7,7a-hexahydropyrano[3,4-b]pyrrol-5-one

1,2-diethyl-7-methyl-2,3,3a,4,7,7a-hexahydropyrano[3,4-b]pyrrol-5-one (PubChem CID 70849437) has the molecular formula C12H21NO2 and a molecular weight of 211.30 g/mol. Its IUPAC name is 1,2-diethyl-7-methyl-2,3,3a,4,7,7a-hexahydropyrano[3,4-b]pyrrol-5-one.

Molecular Properties

Compound Name1,2-diethyl-7-methyl-2,3,3a,4,7,7a-hexahydropyrano[3,4-b]pyrrol-5-one
PubChem CID70849437
Molecular FormulaC12H21NO2
Molecular Weight211.30 g/mol
Exact Mass211.16
IUPAC Name1,2-diethyl-7-methyl-2,3,3a,4,7,7a-hexahydropyrano[3,4-b]pyrrol-5-one
SMILESCCC1CC2CC(=O)OC(C)C2N1CC
InChIInChI=1S/C12H21NO2/c1-4-10-6-9-7-11(14)15-8(3)12(9)13(10)5-2/h8-10,12H,4-7H2,1-3H3
InChIKeyKDGKXLOPWNBNNJ-UHFFFAOYSA-N
XLogP1.81
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.30
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1,2-diethyl-7-methyl-2,3,3a,4,7,7a-hexahydropyrano[3,4-b]pyrrol-5-one with MolForge

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Launch Full Analysis

Related Compounds

2-(Ethoxycarbonylmethyl)indolizidine
CID 11229597
Diethyl 1,2,3,5,6,7,8,8a-octahydroindolizine-1,3-dicarboxylate
CID 154722923
1-(1-methyl-3,3a,4,5,7,7a-hexahydro-2H-pyrano[3,4-b]pyrrol-2-yl)ethanone
CID 58849910
ethyl (2S,3aS,7aS)-1-methyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 60016911
1-(1-ethyl-3,3a,4,5,7,7a-hexahydro-2H-pyrano[3,4-b]pyrrol-2-yl)propan-1-one
CID 68300079
2-Ethyl-1,7-dimethyl-2,3,3a,4,7,7a-hexahydropyrano[3,4-b]pyrrol-5-one
CID 89025387
1-(1-methyl-3,3a,4,5,7,7a-hexahydro-2H-pyrano[3,4-b]pyrrol-2-yl)propan-1-one
CID 89682468
Ethyl 2-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)acetate
CID 90065683
ethyl 2-[(7R,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl]acetate
CID 137521072
ethyl 2-[(7S,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl]acetate
CID 137521084
ethyl 2-[(7S,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl]acetate
CID 137521111
ethyl 2-[(7R,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl]acetate
CID 137521137

Frequently Asked Questions

What is the IUPAC name of 1,2-diethyl-7-methyl-2,3,3a,4,7,7a-hexahydropyrano[3,4-b]pyrrol-5-one?
The IUPAC name of 1,2-diethyl-7-methyl-2,3,3a,4,7,7a-hexahydropyrano[3,4-b]pyrrol-5-one (CID 70849437) is 1,2-diethyl-7-methyl-2,3,3a,4,7,7a-hexahydropyrano[3,4-b]pyrrol-5-one.
What is the SMILES notation for 1,2-diethyl-7-methyl-2,3,3a,4,7,7a-hexahydropyrano[3,4-b]pyrrol-5-one?
The canonical SMILES for 1,2-diethyl-7-methyl-2,3,3a,4,7,7a-hexahydropyrano[3,4-b]pyrrol-5-one is CCC1CC2CC(=O)OC(C)C2N1CC.
What is the InChIKey of 1,2-diethyl-7-methyl-2,3,3a,4,7,7a-hexahydropyrano[3,4-b]pyrrol-5-one?
The InChIKey is KDGKXLOPWNBNNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO2/c1-4-10-6-9-7-11(14)15-8(3)12(9)13(10)5-2/h8-10,12H,4-7H2,1-3H3.
What are the key properties of 1,2-diethyl-7-methyl-2,3,3a,4,7,7a-hexahydropyrano[3,4-b]pyrrol-5-one?
1,2-diethyl-7-methyl-2,3,3a,4,7,7a-hexahydropyrano[3,4-b]pyrrol-5-one has a molecular weight of 211.30 g/mol, XLogP of 1.81, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-diethyl-7-methyl-2,3,3a,4,7,7a-hexahydropyrano[3,4-b]pyrrol-5-one is sourced from PubChem (CID 70849437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).