4,5-ditert-butyl-7-[2-(2-tert-butylcyclopent-2-en-1-yl)-2-methylpropyl]-5-azaspiro[2.4]heptane

C27H49N — CID 138525554

IUPAC4,5-ditert-butyl-7-[2-(2-tert-butylcyclopent-2-en-1-yl)-2-methylpropyl]-5-azaspiro[2.4]heptane
SMILESCC(C)(C)C1=CCCC1C(C)(C)CC1CN(C(C)(C)C)C(C(C)(C)C)C12CC2
InChIInChI=1S/C27H49N/c1-23(2,3)20-13-12-14-21(20)26(10,11)17-19-18-28(25(7,8)9)22(24(4,5)6)27(19)15-16-27/h13,19,21-22H,12,14-18H2,1-11H3
InChIKeyIEAYAPNKVSETKB-UHFFFAOYSA-N
MW387.70 g/mol
LogP7.71
Rot. Bonds3

About 4,5-ditert-butyl-7-[2-(2-tert-butylcyclopent-2-en-1-yl)-2-methylpropyl]-5-azaspiro[2.4]heptane

4,5-ditert-butyl-7-[2-(2-tert-butylcyclopent-2-en-1-yl)-2-methylpropyl]-5-azaspiro[2.4]heptane (PubChem CID 138525554) has the molecular formula C27H49N and a molecular weight of 387.70 g/mol. Its IUPAC name is 4,5-ditert-butyl-7-[2-(2-tert-butylcyclopent-2-en-1-yl)-2-methylpropyl]-5-azaspiro[2.4]heptane.

Molecular Properties

Compound Name4,5-ditert-butyl-7-[2-(2-tert-butylcyclopent-2-en-1-yl)-2-methylpropyl]-5-azaspiro[2.4]heptane
PubChem CID138525554
Molecular FormulaC27H49N
Molecular Weight387.70 g/mol
Exact Mass387.39
IUPAC Name4,5-ditert-butyl-7-[2-(2-tert-butylcyclopent-2-en-1-yl)-2-methylpropyl]-5-azaspiro[2.4]heptane
SMILESCC(C)(C)C1=CCCC1C(C)(C)CC1CN(C(C)(C)C)C(C(C)(C)C)C12CC2
InChIInChI=1S/C27H49N/c1-23(2,3)20-13-12-14-21(20)26(10,11)17-19-18-28(25(7,8)9)22(24(4,5)6)27(19)15-16-27/h13,19,21-22H,12,14-18H2,1-11H3
InChIKeyIEAYAPNKVSETKB-UHFFFAOYSA-N
XLogP7.71
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.70
LogP ≤ 57.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,5-ditert-butyl-7-[2-(2-tert-butylcyclopent-2-en-1-yl)-2-methylpropyl]-5-azaspiro[2.4]heptane?
The IUPAC name of 4,5-ditert-butyl-7-[2-(2-tert-butylcyclopent-2-en-1-yl)-2-methylpropyl]-5-azaspiro[2.4]heptane (CID 138525554) is 4,5-ditert-butyl-7-[2-(2-tert-butylcyclopent-2-en-1-yl)-2-methylpropyl]-5-azaspiro[2.4]heptane.
What is the SMILES notation for 4,5-ditert-butyl-7-[2-(2-tert-butylcyclopent-2-en-1-yl)-2-methylpropyl]-5-azaspiro[2.4]heptane?
The canonical SMILES for 4,5-ditert-butyl-7-[2-(2-tert-butylcyclopent-2-en-1-yl)-2-methylpropyl]-5-azaspiro[2.4]heptane is CC(C)(C)C1=CCCC1C(C)(C)CC1CN(C(C)(C)C)C(C(C)(C)C)C12CC2.
What is the InChIKey of 4,5-ditert-butyl-7-[2-(2-tert-butylcyclopent-2-en-1-yl)-2-methylpropyl]-5-azaspiro[2.4]heptane?
The InChIKey is IEAYAPNKVSETKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H49N/c1-23(2,3)20-13-12-14-21(20)26(10,11)17-19-18-28(25(7,8)9)22(24(4,5)6)27(19)15-16-27/h13,19,21-22H,12,14-18H2,1-11H3.
What are the key properties of 4,5-ditert-butyl-7-[2-(2-tert-butylcyclopent-2-en-1-yl)-2-methylpropyl]-5-azaspiro[2.4]heptane?
4,5-ditert-butyl-7-[2-(2-tert-butylcyclopent-2-en-1-yl)-2-methylpropyl]-5-azaspiro[2.4]heptane has a molecular weight of 387.70 g/mol, XLogP of 7.71, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-ditert-butyl-7-[2-(2-tert-butylcyclopent-2-en-1-yl)-2-methylpropyl]-5-azaspiro[2.4]heptane is sourced from PubChem (CID 138525554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).