3-tert-butyl-6-chloro-6-methyl-3-azabicyclo[3.1.0]hexane

C10H18ClN — CID 154931376

IUPAC3-tert-butyl-6-chloro-6-methyl-3-azabicyclo[3.1.0]hexane
SMILESCC1(Cl)C2CN(C(C)(C)C)CC21
InChIInChI=1S/C10H18ClN/c1-9(2,3)12-5-7-8(6-12)10(7,4)11/h7-8H,5-6H2,1-4H3
InChIKeyPNWCXXNKFUAMCV-UHFFFAOYSA-N
MW187.71 g/mol
LogP2.34
Rot. Bonds

About 3-tert-butyl-6-chloro-6-methyl-3-azabicyclo[3.1.0]hexane

3-tert-butyl-6-chloro-6-methyl-3-azabicyclo[3.1.0]hexane (PubChem CID 154931376) has the molecular formula C10H18ClN and a molecular weight of 187.71 g/mol. Its IUPAC name is 3-tert-butyl-6-chloro-6-methyl-3-azabicyclo[3.1.0]hexane.

Molecular Properties

Compound Name3-tert-butyl-6-chloro-6-methyl-3-azabicyclo[3.1.0]hexane
PubChem CID154931376
Molecular FormulaC10H18ClN
Molecular Weight187.71 g/mol
Exact Mass187.11
IUPAC Name3-tert-butyl-6-chloro-6-methyl-3-azabicyclo[3.1.0]hexane
SMILESCC1(Cl)C2CN(C(C)(C)C)CC21
InChIInChI=1S/C10H18ClN/c1-9(2,3)12-5-7-8(6-12)10(7,4)11/h7-8H,5-6H2,1-4H3
InChIKeyPNWCXXNKFUAMCV-UHFFFAOYSA-N
XLogP2.34
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.71
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(1R,5S,6R)-3,6-ditert-butyl-1-methyl-3-azabicyclo[3.1.0]hexane
CID 167383396
1-tert-butylpyrrolidine-3,4-diamine
CID 89335821
1-tert-butylazetidine-3-thiol;methane
CID 157446837
(3aR,7aS)-2-tert-butyl-1,3,3a,4,5,6,7,7a-octahydroisoindole
CID 58968201
1-(1-tert-butylazetidin-3-yl)-4,4-dimethylpiperidine
CID 166567337
1,3,5-tritert-butylpiperidine
CID 118013533
(3aR,6aS)-5-tert-butyl-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 90292242
(3R,4R)-1-tert-butyl-3,4-dimethoxypyrrolidine
CID 166649366
5-tert-butyl-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 22943643
3-tert-butyl-3-azabicyclo[3.1.0]hexan-6-ol
CID 90396044
(3R,5S)-1-tert-butylpiperidine-3,4,5-triol
CID 172518129
(1R,5S)-3-tert-butyl-3-azabicyclo[3.2.1]octane
CID 169076055

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-6-chloro-6-methyl-3-azabicyclo[3.1.0]hexane?
The IUPAC name of 3-tert-butyl-6-chloro-6-methyl-3-azabicyclo[3.1.0]hexane (CID 154931376) is 3-tert-butyl-6-chloro-6-methyl-3-azabicyclo[3.1.0]hexane.
What is the SMILES notation for 3-tert-butyl-6-chloro-6-methyl-3-azabicyclo[3.1.0]hexane?
The canonical SMILES for 3-tert-butyl-6-chloro-6-methyl-3-azabicyclo[3.1.0]hexane is CC1(Cl)C2CN(C(C)(C)C)CC21.
What is the InChIKey of 3-tert-butyl-6-chloro-6-methyl-3-azabicyclo[3.1.0]hexane?
The InChIKey is PNWCXXNKFUAMCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18ClN/c1-9(2,3)12-5-7-8(6-12)10(7,4)11/h7-8H,5-6H2,1-4H3.
What are the key properties of 3-tert-butyl-6-chloro-6-methyl-3-azabicyclo[3.1.0]hexane?
3-tert-butyl-6-chloro-6-methyl-3-azabicyclo[3.1.0]hexane has a molecular weight of 187.71 g/mol, XLogP of 2.34, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-6-chloro-6-methyl-3-azabicyclo[3.1.0]hexane is sourced from PubChem (CID 154931376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).