2-(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-N-pentylpropanamide

C16H31N3O — CID 66244408

IUPAC2-(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-N-pentylpropanamide
SMILESCCCCCNC(=O)C(C)N1CC2CNCC2C1(C)C
InChIInChI=1S/C16H31N3O/c1-5-6-7-8-18-15(20)12(2)19-11-13-9-17-10-14(13)16(19,3)4/h12-14,17H,5-11H2,1-4H3,(H,18,20)
InChIKeyAXQCNHHHWHCJRG-UHFFFAOYSA-N
MW281.44 g/mol
LogP1.61
Rot. Bonds6

About 2-(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-N-pentylpropanamide

2-(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-N-pentylpropanamide (PubChem CID 66244408) has the molecular formula C16H31N3O and a molecular weight of 281.44 g/mol. Its IUPAC name is 2-(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-N-pentylpropanamide.

Molecular Properties

Compound Name2-(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-N-pentylpropanamide
PubChem CID66244408
Molecular FormulaC16H31N3O
Molecular Weight281.44 g/mol
Exact Mass281.25
IUPAC Name2-(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-N-pentylpropanamide
SMILESCCCCCNC(=O)C(C)N1CC2CNCC2C1(C)C
InChIInChI=1S/C16H31N3O/c1-5-6-7-8-18-15(20)12(2)19-11-13-9-17-10-14(13)16(19,3)4/h12-14,17H,5-11H2,1-4H3,(H,18,20)
InChIKeyAXQCNHHHWHCJRG-UHFFFAOYSA-N
XLogP1.61
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
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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Frequently Asked Questions

What is the IUPAC name of 2-(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-N-pentylpropanamide?
The IUPAC name of 2-(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-N-pentylpropanamide (CID 66244408) is 2-(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-N-pentylpropanamide.
What is the SMILES notation for 2-(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-N-pentylpropanamide?
The canonical SMILES for 2-(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-N-pentylpropanamide is CCCCCNC(=O)C(C)N1CC2CNCC2C1(C)C.
What is the InChIKey of 2-(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-N-pentylpropanamide?
The InChIKey is AXQCNHHHWHCJRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31N3O/c1-5-6-7-8-18-15(20)12(2)19-11-13-9-17-10-14(13)16(19,3)4/h12-14,17H,5-11H2,1-4H3,(H,18,20).
What are the key properties of 2-(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-N-pentylpropanamide?
2-(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-N-pentylpropanamide has a molecular weight of 281.44 g/mol, XLogP of 1.61, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-N-pentylpropanamide is sourced from PubChem (CID 66244408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).