3-tert-butyl-2-cyclopropyl-2-azabicyclo[2.2.2]octane

C14H25N — CID 171594433

IUPAC3-tert-butyl-2-cyclopropyl-2-azabicyclo[2.2.2]octane
SMILESCC(C)(C)C1C2CCC(CC2)N1C1CC1
InChIInChI=1S/C14H25N/c1-14(2,3)13-10-4-6-11(7-5-10)15(13)12-8-9-12/h10-13H,4-9H2,1-3H3
InChIKeyUUXLAKDCNFEXQM-UHFFFAOYSA-N
MW207.36 g/mol
LogP3.44
Rot. Bonds1

About 3-tert-butyl-2-cyclopropyl-2-azabicyclo[2.2.2]octane

3-tert-butyl-2-cyclopropyl-2-azabicyclo[2.2.2]octane (PubChem CID 171594433) has the molecular formula C14H25N and a molecular weight of 207.36 g/mol. Its IUPAC name is 3-tert-butyl-2-cyclopropyl-2-azabicyclo[2.2.2]octane.

Molecular Properties

Compound Name3-tert-butyl-2-cyclopropyl-2-azabicyclo[2.2.2]octane
PubChem CID171594433
Molecular FormulaC14H25N
Molecular Weight207.36 g/mol
Exact Mass207.20
IUPAC Name3-tert-butyl-2-cyclopropyl-2-azabicyclo[2.2.2]octane
SMILESCC(C)(C)C1C2CCC(CC2)N1C1CC1
InChIInChI=1S/C14H25N/c1-14(2,3)13-10-4-6-11(7-5-10)15(13)12-8-9-12/h10-13H,4-9H2,1-3H3
InChIKeyUUXLAKDCNFEXQM-UHFFFAOYSA-N
XLogP3.44
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.36
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2,3-ditert-butyl-2-azabicyclo[2.2.2]octane
CID 71075636
(1R,4S)-3-tert-butyl-2-methyl-2-azabicyclo[2.2.1]heptane;3-tert-butyl-2-methyl-2-azabicyclo[2.2.1]heptane
CID 157364347
(1R,4S)-3-tert-butyl-2-iodo-2-azabicyclo[2.2.1]heptane
CID 155147769
3-(7-azabicyclo[2.2.1]heptan-7-yl)-4-tert-butylcyclohexan-1-ol
CID 165491993
5-tert-butylbicyclo[2.1.1]hexane
CID 140587712
8-cyclobutyl-8-azabicyclo[3.2.1]octane
CID 23151234
(2R,3R)-3-tert-butylbicyclo[2.2.1]heptan-2-ol
CID 171582038
3-tert-butyl-3-azabicyclo[3.2.1]octan-8-ol
CID 43810977
4-tert-butyl-2-[(2-methylpyrrolidin-1-yl)methyl]cyclohexan-1-ol
CID 55094860
(2S)-2-tert-butyl-3-hydroxypyrrolidine-1-carboxylic acid
CID 66906808
5,6-ditert-butyl-2-oxa-6-azabicyclo[2.2.1]heptane
CID 176747824
2,7-ditert-butyl-4-(3,5-ditert-butyl-4-hydroxycyclohexyl)cycloheptan-1-ol
CID 123258751

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-2-cyclopropyl-2-azabicyclo[2.2.2]octane?
The IUPAC name of 3-tert-butyl-2-cyclopropyl-2-azabicyclo[2.2.2]octane (CID 171594433) is 3-tert-butyl-2-cyclopropyl-2-azabicyclo[2.2.2]octane.
What is the SMILES notation for 3-tert-butyl-2-cyclopropyl-2-azabicyclo[2.2.2]octane?
The canonical SMILES for 3-tert-butyl-2-cyclopropyl-2-azabicyclo[2.2.2]octane is CC(C)(C)C1C2CCC(CC2)N1C1CC1.
What is the InChIKey of 3-tert-butyl-2-cyclopropyl-2-azabicyclo[2.2.2]octane?
The InChIKey is UUXLAKDCNFEXQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N/c1-14(2,3)13-10-4-6-11(7-5-10)15(13)12-8-9-12/h10-13H,4-9H2,1-3H3.
What are the key properties of 3-tert-butyl-2-cyclopropyl-2-azabicyclo[2.2.2]octane?
3-tert-butyl-2-cyclopropyl-2-azabicyclo[2.2.2]octane has a molecular weight of 207.36 g/mol, XLogP of 3.44, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-2-cyclopropyl-2-azabicyclo[2.2.2]octane is sourced from PubChem (CID 171594433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).