4,5-ditert-butyl-6-[2-methyl-2-(2-propan-2-ylcyclopent-2-en-1-yl)propyl]-5-azaspiro[2.4]heptane

C26H47N — CID 138525581

IUPAC4,5-ditert-butyl-6-[2-methyl-2-(2-propan-2-ylcyclopent-2-en-1-yl)propyl]-5-azaspiro[2.4]heptane
SMILESCC(C)C1=CCCC1C(C)(C)CC1CC2(CC2)C(C(C)(C)C)N1C(C)(C)C
InChIInChI=1S/C26H47N/c1-18(2)20-12-11-13-21(20)25(9,10)16-19-17-26(14-15-26)22(23(3,4)5)27(19)24(6,7)8/h12,18-19,21-22H,11,13-17H2,1-10H3
InChIKeyWWAWRZGOTQMNOZ-UHFFFAOYSA-N
MW373.67 g/mol
LogP7.46
Rot. Bonds4

About 4,5-ditert-butyl-6-[2-methyl-2-(2-propan-2-ylcyclopent-2-en-1-yl)propyl]-5-azaspiro[2.4]heptane

4,5-ditert-butyl-6-[2-methyl-2-(2-propan-2-ylcyclopent-2-en-1-yl)propyl]-5-azaspiro[2.4]heptane (PubChem CID 138525581) has the molecular formula C26H47N and a molecular weight of 373.67 g/mol. Its IUPAC name is 4,5-ditert-butyl-6-[2-methyl-2-(2-propan-2-ylcyclopent-2-en-1-yl)propyl]-5-azaspiro[2.4]heptane.

Molecular Properties

Compound Name4,5-ditert-butyl-6-[2-methyl-2-(2-propan-2-ylcyclopent-2-en-1-yl)propyl]-5-azaspiro[2.4]heptane
PubChem CID138525581
Molecular FormulaC26H47N
Molecular Weight373.67 g/mol
Exact Mass373.37
IUPAC Name4,5-ditert-butyl-6-[2-methyl-2-(2-propan-2-ylcyclopent-2-en-1-yl)propyl]-5-azaspiro[2.4]heptane
SMILESCC(C)C1=CCCC1C(C)(C)CC1CC2(CC2)C(C(C)(C)C)N1C(C)(C)C
InChIInChI=1S/C26H47N/c1-18(2)20-12-11-13-21(20)25(9,10)16-19-17-26(14-15-26)22(23(3,4)5)27(19)24(6,7)8/h12,18-19,21-22H,11,13-17H2,1-10H3
InChIKeyWWAWRZGOTQMNOZ-UHFFFAOYSA-N
XLogP7.46
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.67
LogP ≤ 57.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(16-Propylcyclononadec-9-en-1-yl)pyrrolidine
CID 57088456
2,3-Di(propan-2-yl)-2-azaspiro[4.4]non-7-ene
CID 58185234
2-Methyl-3-propan-2-yl-2-azaspiro[4.4]non-7-ene
CID 68047000
3-Butan-2-yl-2-methyl-2-azaspiro[4.4]non-7-ene
CID 68220284
N,2-dimethyl-N-[[2-methyl-2-(4-methylcyclohex-3-en-1-yl)cyclopropyl]methyl]propan-2-amine
CID 68302161
2-cyclopropyl-N-[[2-methyl-2-(4-methylpent-3-enyl)cyclopropyl]methyl]-N-propan-2-ylpropan-2-amine
CID 68302323
1-cyclopropyl-2-methyl-N-[[2-methyl-2-(4-methylpent-3-enyl)cyclopropyl]methyl]-N-propan-2-ylpropan-1-amine
CID 68302428
1-[2,4-Dimethyl-4-(4-propan-2-ylcyclohexa-2,4-dien-1-yl)pentan-2-yl]pyrrolidine
CID 71218420
1-[5-Methyl-2-(2-methylpropyl)-2-propyldec-4-enyl]pyrrolidine
CID 91043947
1-(4-Tert-butylcyclohept-4-en-1-yl)-3-propan-2-ylpyrrolidine
CID 91059696
N-ethyl-N,2-dimethyl-6-(2-methyl-2-propylcyclopropyl)hepta-2,6-dien-3-amine
CID 91138025
3-[2-[2-But-2-enyl-3-(3,3-dimethylpent-4-en-2-yl)cyclopropyl]ethyl]-1,7-dimethyl-2,3,4,7-tetrahydroazepine
CID 91440885

Frequently Asked Questions

What is the IUPAC name of 4,5-ditert-butyl-6-[2-methyl-2-(2-propan-2-ylcyclopent-2-en-1-yl)propyl]-5-azaspiro[2.4]heptane?
The IUPAC name of 4,5-ditert-butyl-6-[2-methyl-2-(2-propan-2-ylcyclopent-2-en-1-yl)propyl]-5-azaspiro[2.4]heptane (CID 138525581) is 4,5-ditert-butyl-6-[2-methyl-2-(2-propan-2-ylcyclopent-2-en-1-yl)propyl]-5-azaspiro[2.4]heptane.
What is the SMILES notation for 4,5-ditert-butyl-6-[2-methyl-2-(2-propan-2-ylcyclopent-2-en-1-yl)propyl]-5-azaspiro[2.4]heptane?
The canonical SMILES for 4,5-ditert-butyl-6-[2-methyl-2-(2-propan-2-ylcyclopent-2-en-1-yl)propyl]-5-azaspiro[2.4]heptane is CC(C)C1=CCCC1C(C)(C)CC1CC2(CC2)C(C(C)(C)C)N1C(C)(C)C.
What is the InChIKey of 4,5-ditert-butyl-6-[2-methyl-2-(2-propan-2-ylcyclopent-2-en-1-yl)propyl]-5-azaspiro[2.4]heptane?
The InChIKey is WWAWRZGOTQMNOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H47N/c1-18(2)20-12-11-13-21(20)25(9,10)16-19-17-26(14-15-26)22(23(3,4)5)27(19)24(6,7)8/h12,18-19,21-22H,11,13-17H2,1-10H3.
What are the key properties of 4,5-ditert-butyl-6-[2-methyl-2-(2-propan-2-ylcyclopent-2-en-1-yl)propyl]-5-azaspiro[2.4]heptane?
4,5-ditert-butyl-6-[2-methyl-2-(2-propan-2-ylcyclopent-2-en-1-yl)propyl]-5-azaspiro[2.4]heptane has a molecular weight of 373.67 g/mol, XLogP of 7.46, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-ditert-butyl-6-[2-methyl-2-(2-propan-2-ylcyclopent-2-en-1-yl)propyl]-5-azaspiro[2.4]heptane is sourced from PubChem (CID 138525581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).