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

C17H33N3O — CID 66208360

IUPAC2-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-N-heptan-2-ylacetamide
SMILESCCCCCC(C)NC(=O)CN1CC2CNCC2C1CC
InChIInChI=1S/C17H33N3O/c1-4-6-7-8-13(3)19-17(21)12-20-11-14-9-18-10-15(14)16(20)5-2/h13-16,18H,4-12H2,1-3H3,(H,19,21)
InChIKeyNGZURCGWFIUZAA-UHFFFAOYSA-N
MW295.47 g/mol
LogP2.00
Rot. Bonds8

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

2-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-N-heptan-2-ylacetamide (PubChem CID 66208360) has the molecular formula C17H33N3O and a molecular weight of 295.47 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-heptan-2-ylacetamide.

Molecular Properties

Compound Name2-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-N-heptan-2-ylacetamide
PubChem CID66208360
Molecular FormulaC17H33N3O
Molecular Weight295.47 g/mol
Exact Mass295.26
IUPAC Name2-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-N-heptan-2-ylacetamide
SMILESCCCCCC(C)NC(=O)CN1CC2CNCC2C1CC
InChIInChI=1S/C17H33N3O/c1-4-6-7-8-13(3)19-17(21)12-20-11-14-9-18-10-15(14)16(20)5-2/h13-16,18H,4-12H2,1-3H3,(H,19,21)
InChIKeyNGZURCGWFIUZAA-UHFFFAOYSA-N
XLogP2.00
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.47
LogP ≤ 52.00
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-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-N-heptan-2-ylacetamide?
The IUPAC name of 2-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-N-heptan-2-ylacetamide (CID 66208360) is 2-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-N-heptan-2-ylacetamide.
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-heptan-2-ylacetamide?
The canonical SMILES for 2-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-N-heptan-2-ylacetamide is CCCCCC(C)NC(=O)CN1CC2CNCC2C1CC.
What is the InChIKey of 2-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-N-heptan-2-ylacetamide?
The InChIKey is NGZURCGWFIUZAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H33N3O/c1-4-6-7-8-13(3)19-17(21)12-20-11-14-9-18-10-15(14)16(20)5-2/h13-16,18H,4-12H2,1-3H3,(H,19,21).
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-heptan-2-ylacetamide?
2-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-N-heptan-2-ylacetamide has a molecular weight of 295.47 g/mol, XLogP of 2.00, 8 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-heptan-2-ylacetamide is sourced from PubChem (CID 66208360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).