(1S,4R)-2-tert-butyl-2-azabicyclo[2.2.1]heptane

C10H19N — CID 58465134

IUPAC(1S,4R)-2-tert-butyl-2-azabicyclo[2.2.1]heptane
SMILESCC(C)(C)N1C[C@@H]2CC[C@H]1C2
InChIInChI=1S/C10H19N/c1-10(2,3)11-7-8-4-5-9(11)6-8/h8-9H,4-7H2,1-3H3/t8-,9+/m1/s1
InChIKeyTUBIIQQDKRIGFE-BDAKNGLRSA-N
MW153.27 g/mol
LogP2.27
Rot. Bonds

About (1S,4R)-2-tert-butyl-2-azabicyclo[2.2.1]heptane

(1S,4R)-2-tert-butyl-2-azabicyclo[2.2.1]heptane (PubChem CID 58465134) has the molecular formula C10H19N and a molecular weight of 153.27 g/mol. Its IUPAC name is (1S,4R)-2-tert-butyl-2-azabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name(1S,4R)-2-tert-butyl-2-azabicyclo[2.2.1]heptane
PubChem CID58465134
Molecular FormulaC10H19N
Molecular Weight153.27 g/mol
Exact Mass153.15
IUPAC Name(1S,4R)-2-tert-butyl-2-azabicyclo[2.2.1]heptane
SMILESCC(C)(C)N1C[C@@H]2CC[C@H]1C2
InChIInChI=1S/C10H19N/c1-10(2,3)11-7-8-4-5-9(11)6-8/h8-9H,4-7H2,1-3H3/t8-,9+/m1/s1
InChIKeyTUBIIQQDKRIGFE-BDAKNGLRSA-N
XLogP2.27
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.27
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

6-tert-butyl-6-azabicyclo[3.2.1]octane
CID 153491969
(5R)-6-tert-butyl-6-azabicyclo[3.2.2]nonane
CID 146426777
bis(2-tert-butyl-2-azabicyclo[2.2.1]heptane);3-tert-butyl-3-azabicyclo[3.1.1]heptane;bis(2-tert-butyl-2-azabicyclo[2.2.2]octane);3-tert-butyl-3-azabicyclo[3.2.1]octane;8-tert-butyl-8-azabicyclo[3.2.1]octane;ethane
CID 167619112
2-tert-butyl-2-azabicyclo[3.2.2]nonane
CID 58465122
2-(2-azabicyclo[2.2.1]heptan-2-yl)-3-methoxy-2-methylpropan-1-amine
CID 62535883
2,5-ditert-butyl-2,5-diazabicyclo[2.2.1]heptane;ethane
CID 161246587
(1R,5S)-3-tert-butyl-3-azabicyclo[3.2.1]octane
CID 169076055
2-(2-azabicyclo[2.2.1]heptan-2-yl)-2-propylpentanoic acid
CID 114998303
2-ethyl-2-azabicyclo[2.2.1]heptane
CID 20576
(1S,4S)-2-tert-butyl-5-methyl-2,5-diazabicyclo[2.2.1]heptane;(1R,4R)-2-tert-butyl-5-methyl-2,5-diazabicyclo[2.2.1]heptane
CID 160727346
2-tert-butyl-5-(1-tert-butylazetidin-3-yl)-2,5-diazabicyclo[2.2.2]octane
CID 171445129
ethane;2-ethyl-2-azabicyclo[2.2.1]heptane
CID 172608634

Frequently Asked Questions

What is the IUPAC name of (1S,4R)-2-tert-butyl-2-azabicyclo[2.2.1]heptane?
The IUPAC name of (1S,4R)-2-tert-butyl-2-azabicyclo[2.2.1]heptane (CID 58465134) is (1S,4R)-2-tert-butyl-2-azabicyclo[2.2.1]heptane.
What is the SMILES notation for (1S,4R)-2-tert-butyl-2-azabicyclo[2.2.1]heptane?
The canonical SMILES for (1S,4R)-2-tert-butyl-2-azabicyclo[2.2.1]heptane is CC(C)(C)N1C[C@@H]2CC[C@H]1C2.
What is the InChIKey of (1S,4R)-2-tert-butyl-2-azabicyclo[2.2.1]heptane?
The InChIKey is TUBIIQQDKRIGFE-BDAKNGLRSA-N. The full InChI is InChI=1S/C10H19N/c1-10(2,3)11-7-8-4-5-9(11)6-8/h8-9H,4-7H2,1-3H3/t8-,9+/m1/s1.
What are the key properties of (1S,4R)-2-tert-butyl-2-azabicyclo[2.2.1]heptane?
(1S,4R)-2-tert-butyl-2-azabicyclo[2.2.1]heptane has a molecular weight of 153.27 g/mol, XLogP of 2.27, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R)-2-tert-butyl-2-azabicyclo[2.2.1]heptane is sourced from PubChem (CID 58465134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).