1-[2-(4-methylpentyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]propan-1-one

C15H28N2O — CID 155750738

IUPAC1-[2-(4-methylpentyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]propan-1-one
SMILESCCC(=O)N1CC2CN(CCCC(C)C)CC2C1
InChIInChI=1S/C15H28N2O/c1-4-15(18)17-10-13-8-16(9-14(13)11-17)7-5-6-12(2)3/h12-14H,4-11H2,1-3H3
InChIKeyYKDYADDRQYHLMT-UHFFFAOYSA-N
MW252.40 g/mol
LogP2.22
Rot. Bonds5

About 1-[2-(4-methylpentyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]propan-1-one

1-[2-(4-methylpentyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]propan-1-one (PubChem CID 155750738) has the molecular formula C15H28N2O and a molecular weight of 252.40 g/mol. Its IUPAC name is 1-[2-(4-methylpentyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]propan-1-one.

Molecular Properties

Compound Name1-[2-(4-methylpentyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]propan-1-one
PubChem CID155750738
Molecular FormulaC15H28N2O
Molecular Weight252.40 g/mol
Exact Mass252.22
IUPAC Name1-[2-(4-methylpentyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]propan-1-one
SMILESCCC(=O)N1CC2CN(CCCC(C)C)CC2C1
InChIInChI=1S/C15H28N2O/c1-4-15(18)17-10-13-8-16(9-14(13)11-17)7-5-6-12(2)3/h12-14H,4-11H2,1-3H3
InChIKeyYKDYADDRQYHLMT-UHFFFAOYSA-N
XLogP2.22
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.40
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-[2-(4-methylpentyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]propan-1-one with MolForge

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Related Compounds

1-(2-butyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)propan-1-one
CID 155751712
(3R,4S)-1-(4-methylpentyl)pyrrolidine-3,4-diol
CID 83160990
1-[3-(2-methylpropyl)azetidin-1-yl]propan-1-one
CID 126603690
2-methyl-1-[2-(2-methylpropyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]propan-1-one
CID 58912894
1-ethyl-2,6-dimethyl-4-(4-methylpentyl)piperazine
CID 123267329
5-methyl-1-[4-(4-methylpentyl)piperazin-1-yl]hexan-1-one
CID 171725805
1-[4-[3-(4-propan-2-ylpiperidin-1-yl)propyl]piperazin-1-yl]propan-1-one
CID 169188679
1-[4-[1-(3-methylbutyl)piperidin-4-yl]oxypiperidin-1-yl]propan-1-one
CID 91916307
3-[4-(4-methylpentyl)piperazin-1-yl]-3-oxopropanal
CID 168749205
1-(3,4-dihydroxypyrrolidin-1-yl)-5-methylhexan-1-one
CID 130410946
6-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)hexan-3-one
CID 106801549
1-[4-(3-methylbutyl)piperidin-1-yl]propan-1-one
CID 166753074

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-methylpentyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]propan-1-one?
The IUPAC name of 1-[2-(4-methylpentyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]propan-1-one (CID 155750738) is 1-[2-(4-methylpentyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]propan-1-one.
What is the SMILES notation for 1-[2-(4-methylpentyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]propan-1-one?
The canonical SMILES for 1-[2-(4-methylpentyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]propan-1-one is CCC(=O)N1CC2CN(CCCC(C)C)CC2C1.
What is the InChIKey of 1-[2-(4-methylpentyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]propan-1-one?
The InChIKey is YKDYADDRQYHLMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N2O/c1-4-15(18)17-10-13-8-16(9-14(13)11-17)7-5-6-12(2)3/h12-14H,4-11H2,1-3H3.
What are the key properties of 1-[2-(4-methylpentyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]propan-1-one?
1-[2-(4-methylpentyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]propan-1-one has a molecular weight of 252.40 g/mol, XLogP of 2.22, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-methylpentyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]propan-1-one is sourced from PubChem (CID 155750738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).