2-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-N-pentylpropanamide

C16H31N3O — CID 66210282

IUPAC2-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-N-pentylpropanamide
SMILESCCCCCNC(=O)C(C)N1CC2CNCC2C1CC
InChIInChI=1S/C16H31N3O/c1-4-6-7-8-18-16(20)12(3)19-11-13-9-17-10-14(13)15(19)5-2/h12-15,17H,4-11H2,1-3H3,(H,18,20)
InChIKeyRMYHFNPXWNUPLG-UHFFFAOYSA-N
MW281.44 g/mol
LogP1.61
Rot. Bonds7

About 2-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-N-pentylpropanamide

2-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-N-pentylpropanamide (PubChem CID 66210282) has the molecular formula C16H31N3O and a molecular weight of 281.44 g/mol. Its IUPAC name is 2-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-N-pentylpropanamide.

Molecular Properties

Compound Name2-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-N-pentylpropanamide
PubChem CID66210282
Molecular FormulaC16H31N3O
Molecular Weight281.44 g/mol
Exact Mass281.25
IUPAC Name2-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-N-pentylpropanamide
SMILESCCCCCNC(=O)C(C)N1CC2CNCC2C1CC
InChIInChI=1S/C16H31N3O/c1-4-6-7-8-18-16(20)12(3)19-11-13-9-17-10-14(13)15(19)5-2/h12-15,17H,4-11H2,1-3H3,(H,18,20)
InChIKeyRMYHFNPXWNUPLG-UHFFFAOYSA-N
XLogP1.61
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.44
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-N-(2-methoxyethyl)propanamide
CID 66209506
2-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)propanoic acid
CID 66210280
N-butan-2-yl-2-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)propanamide
CID 66209518
N-cyclohexyl-2-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)propanamide
CID 66208739
2-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-N-heptan-2-ylacetamide
CID 66208360
methyl 3-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)butanoate
CID 66209333
2-(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-N-pentylpropanamide
CID 66244408
N-(butylcarbamoyl)-2-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)acetamide
CID 66207398
ethyl 3-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)butanoate
CID 66209139
5-(1-cyclopropylethyl)-4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 66210236
N-butyl-2-(2-piperidin-3-ylpyrrolidin-1-yl)propanamide
CID 66272366
2-(azetidin-3-yl)-N-octylpropanamide
CID 116678669

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-N-pentylpropanamide?
The IUPAC name of 2-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-N-pentylpropanamide (CID 66210282) is 2-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-N-pentylpropanamide.
What is the SMILES notation for 2-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-N-pentylpropanamide?
The canonical SMILES for 2-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-N-pentylpropanamide is CCCCCNC(=O)C(C)N1CC2CNCC2C1CC.
What is the InChIKey of 2-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-N-pentylpropanamide?
The InChIKey is RMYHFNPXWNUPLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31N3O/c1-4-6-7-8-18-16(20)12(3)19-11-13-9-17-10-14(13)15(19)5-2/h12-15,17H,4-11H2,1-3H3,(H,18,20).
What are the key properties of 2-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-N-pentylpropanamide?
2-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-N-pentylpropanamide has a molecular weight of 281.44 g/mol, XLogP of 1.61, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-N-pentylpropanamide is sourced from PubChem (CID 66210282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).