1-(2,3a,6a-trimethyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl)-2-pentoxyethanone

C16H30N2O2 — CID 126842122

IUPAC1-(2,3a,6a-trimethyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl)-2-pentoxyethanone
SMILESCCCCCOCC(=O)N1CC2(C)CN(C)CC2(C)C1
InChIInChI=1S/C16H30N2O2/c1-5-6-7-8-20-9-14(19)18-12-15(2)10-17(4)11-16(15,3)13-18/h5-13H2,1-4H3
InChIKeyPCDJFVFWJZGOFK-UHFFFAOYSA-N
MW282.43 g/mol
LogP1.99
Rot. Bonds6

About 1-(2,3a,6a-trimethyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl)-2-pentoxyethanone

1-(2,3a,6a-trimethyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl)-2-pentoxyethanone (PubChem CID 126842122) has the molecular formula C16H30N2O2 and a molecular weight of 282.43 g/mol. Its IUPAC name is 1-(2,3a,6a-trimethyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl)-2-pentoxyethanone.

Molecular Properties

Compound Name1-(2,3a,6a-trimethyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl)-2-pentoxyethanone
PubChem CID126842122
Molecular FormulaC16H30N2O2
Molecular Weight282.43 g/mol
Exact Mass282.23
IUPAC Name1-(2,3a,6a-trimethyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl)-2-pentoxyethanone
SMILESCCCCCOCC(=O)N1CC2(C)CN(C)CC2(C)C1
InChIInChI=1S/C16H30N2O2/c1-5-6-7-8-20-9-14(19)18-12-15(2)10-17(4)11-16(15,3)13-18/h5-13H2,1-4H3
InChIKeyPCDJFVFWJZGOFK-UHFFFAOYSA-N
XLogP1.99
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.43
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-methyl-1-(2-pentoxyacetyl)azetidine-3-carboxamide
CID 126820006
1-(3-amino-3-methylazetidin-1-yl)-2-propoxyethanone
CID 107941611
1-[4-(methylamino)piperidin-1-yl]-2-pentoxyethanone;hydrochloride
CID 119560030
1-[4-(1-aminoethyl)piperidin-1-yl]-2-pentoxyethanone
CID 119517006
1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-butoxyethanone;hydrochloride
CID 120817634
1-(4-ethynyl-4-hydroxypiperidin-1-yl)-2-pentoxyethanone
CID 126833813
1-[3-(methoxymethyl)azetidin-1-yl]-2-pentoxyethanone
CID 126837154
1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-pentoxyethanone;hydrochloride
CID 119635204
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-butoxyethanone;hydrochloride
CID 120807504
2-fluoro-2-[1-(2-pentoxyacetyl)piperidin-4-yl]acetamide
CID 127267487
(3S,4S)-4-methyl-1-(2-pentoxyacetyl)pyrrolidine-3-carboxylic acid
CID 120952187
1-[4-(difluoromethylidene)piperidin-1-yl]-2-pentoxyethanone
CID 126833755

Frequently Asked Questions

What is the IUPAC name of 1-(2,3a,6a-trimethyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl)-2-pentoxyethanone?
The IUPAC name of 1-(2,3a,6a-trimethyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl)-2-pentoxyethanone (CID 126842122) is 1-(2,3a,6a-trimethyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl)-2-pentoxyethanone.
What is the SMILES notation for 1-(2,3a,6a-trimethyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl)-2-pentoxyethanone?
The canonical SMILES for 1-(2,3a,6a-trimethyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl)-2-pentoxyethanone is CCCCCOCC(=O)N1CC2(C)CN(C)CC2(C)C1.
What is the InChIKey of 1-(2,3a,6a-trimethyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl)-2-pentoxyethanone?
The InChIKey is PCDJFVFWJZGOFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N2O2/c1-5-6-7-8-20-9-14(19)18-12-15(2)10-17(4)11-16(15,3)13-18/h5-13H2,1-4H3.
What are the key properties of 1-(2,3a,6a-trimethyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl)-2-pentoxyethanone?
1-(2,3a,6a-trimethyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl)-2-pentoxyethanone has a molecular weight of 282.43 g/mol, XLogP of 1.99, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3a,6a-trimethyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl)-2-pentoxyethanone is sourced from PubChem (CID 126842122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).