1-(3,3-dimethylbutyl)-3-(2,2-dimethylpropyl)pyrrolidine;1-[3-(2,2-dimethylpropyl)pyrrolidin-1-yl]-3,3-dimethylbutan-1-one

C30H60N2O — CID 161474195

IUPAC1-(3,3-dimethylbutyl)-3-(2,2-dimethylpropyl)pyrrolidine;1-[3-(2,2-dimethylpropyl)pyrrolidin-1-yl]-3,3-dimethylbutan-1-one
SMILESCC(C)(C)CC(=O)N1CCC(CC(C)(C)C)C1.CC(C)(C)CCN1CCC(CC(C)(C)C)C1
InChIInChI=1S/C15H29NO.C15H31N/c1-14(2,3)9-12-7-8-16(11-12)13(17)10-15(4,5)6;1-14(2,3)8-10-16-9-7-13(12-16)11-15(4,5)6/h12H,7-11H2,1-6H3;13H,7-12H2,1-6H3
InChIKeyWDMNSBALLXQYAA-UHFFFAOYSA-N
MW464.82 g/mol
LogP7.89
Rot. Bonds5

About 1-(3,3-dimethylbutyl)-3-(2,2-dimethylpropyl)pyrrolidine;1-[3-(2,2-dimethylpropyl)pyrrolidin-1-yl]-3,3-dimethylbutan-1-one

1-(3,3-dimethylbutyl)-3-(2,2-dimethylpropyl)pyrrolidine;1-[3-(2,2-dimethylpropyl)pyrrolidin-1-yl]-3,3-dimethylbutan-1-one (PubChem CID 161474195) has the molecular formula C30H60N2O and a molecular weight of 464.82 g/mol. Its IUPAC name is 1-(3,3-dimethylbutyl)-3-(2,2-dimethylpropyl)pyrrolidine;1-[3-(2,2-dimethylpropyl)pyrrolidin-1-yl]-3,3-dimethylbutan-1-one.

Molecular Properties

Compound Name1-(3,3-dimethylbutyl)-3-(2,2-dimethylpropyl)pyrrolidine;1-[3-(2,2-dimethylpropyl)pyrrolidin-1-yl]-3,3-dimethylbutan-1-one
PubChem CID161474195
Molecular FormulaC30H60N2O
Molecular Weight464.82 g/mol
Exact Mass464.47
IUPAC Name1-(3,3-dimethylbutyl)-3-(2,2-dimethylpropyl)pyrrolidine;1-[3-(2,2-dimethylpropyl)pyrrolidin-1-yl]-3,3-dimethylbutan-1-one
SMILESCC(C)(C)CC(=O)N1CCC(CC(C)(C)C)C1.CC(C)(C)CCN1CCC(CC(C)(C)C)C1
InChIInChI=1S/C15H29NO.C15H31N/c1-14(2,3)9-12-7-8-16(11-12)13(17)10-15(4,5)6;1-14(2,3)8-10-16-9-7-13(12-16)11-15(4,5)6/h12H,7-11H2,1-6H3;13H,7-12H2,1-6H3
InChIKeyWDMNSBALLXQYAA-UHFFFAOYSA-N
XLogP7.89
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.82
LogP ≤ 57.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

[1-(3,3-dimethylbutyl)pyrrolidin-3-yl]methanol
CID 62372609
1-[3-(2-bromoethyl)pyrrolidin-1-yl]-3,3-dimethylbutan-1-one
CID 114801720
3-(bromomethyl)-1-(3,3-dimethylbutyl)pyrrolidine
CID 80690905
1-[3-(bromomethyl)piperidin-1-yl]-3,3-dimethylbutan-1-one
CID 80660591
1-(4-ethylpiperidin-1-yl)-3,3-dimethylbutan-1-one
CID 70906866
1-(3-hydroxypyrrolidin-1-yl)-3,3-dimethylbutan-1-one
CID 62918429
tert-butyl (3S)-3-(2,2-dimethylpropyl)pyrrolidine-1-carboxylate
CID 164775419
(3R)-3-(2,2-dimethylpropyl)-N,N-dimethylpyrrolidine-1-carboxamide
CID 164775319
azetidin-1-yl-[3-(2,2-dimethylpropyl)pyrrolidin-1-yl]methanone
CID 164775434
3-(2-chloroethyl)-1-(3,3-dimethylbutyl)pyrrolidine
CID 114800614
1-(4-hydroxy-3-methylpiperidin-1-yl)-3,3-dimethylbutan-1-one
CID 114501416
potassium;1-(3-hydroxypyrrolidin-1-yl)-3,3-dimethylbutan-1-one;methanolate
CID 155707609

Frequently Asked Questions

What is the IUPAC name of 1-(3,3-dimethylbutyl)-3-(2,2-dimethylpropyl)pyrrolidine;1-[3-(2,2-dimethylpropyl)pyrrolidin-1-yl]-3,3-dimethylbutan-1-one?
The IUPAC name of 1-(3,3-dimethylbutyl)-3-(2,2-dimethylpropyl)pyrrolidine;1-[3-(2,2-dimethylpropyl)pyrrolidin-1-yl]-3,3-dimethylbutan-1-one (CID 161474195) is 1-(3,3-dimethylbutyl)-3-(2,2-dimethylpropyl)pyrrolidine;1-[3-(2,2-dimethylpropyl)pyrrolidin-1-yl]-3,3-dimethylbutan-1-one.
What is the SMILES notation for 1-(3,3-dimethylbutyl)-3-(2,2-dimethylpropyl)pyrrolidine;1-[3-(2,2-dimethylpropyl)pyrrolidin-1-yl]-3,3-dimethylbutan-1-one?
The canonical SMILES for 1-(3,3-dimethylbutyl)-3-(2,2-dimethylpropyl)pyrrolidine;1-[3-(2,2-dimethylpropyl)pyrrolidin-1-yl]-3,3-dimethylbutan-1-one is CC(C)(C)CC(=O)N1CCC(CC(C)(C)C)C1.CC(C)(C)CCN1CCC(CC(C)(C)C)C1.
What is the InChIKey of 1-(3,3-dimethylbutyl)-3-(2,2-dimethylpropyl)pyrrolidine;1-[3-(2,2-dimethylpropyl)pyrrolidin-1-yl]-3,3-dimethylbutan-1-one?
The InChIKey is WDMNSBALLXQYAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29NO.C15H31N/c1-14(2,3)9-12-7-8-16(11-12)13(17)10-15(4,5)6;1-14(2,3)8-10-16-9-7-13(12-16)11-15(4,5)6/h12H,7-11H2,1-6H3;13H,7-12H2,1-6H3.
What are the key properties of 1-(3,3-dimethylbutyl)-3-(2,2-dimethylpropyl)pyrrolidine;1-[3-(2,2-dimethylpropyl)pyrrolidin-1-yl]-3,3-dimethylbutan-1-one?
1-(3,3-dimethylbutyl)-3-(2,2-dimethylpropyl)pyrrolidine;1-[3-(2,2-dimethylpropyl)pyrrolidin-1-yl]-3,3-dimethylbutan-1-one has a molecular weight of 464.82 g/mol, XLogP of 7.89, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3-dimethylbutyl)-3-(2,2-dimethylpropyl)pyrrolidine;1-[3-(2,2-dimethylpropyl)pyrrolidin-1-yl]-3,3-dimethylbutan-1-one is sourced from PubChem (CID 161474195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).