(1S,5R)-6-tert-butyl-3-oxa-6-azabicyclo[3.1.1]heptane

C9H17NO — CID 129150641

IUPAC(1S,5R)-6-tert-butyl-3-oxa-6-azabicyclo[3.1.1]heptane
SMILESCC(C)(C)N1[C@@H]2COC[C@H]1C2
InChIInChI=1S/C9H17NO/c1-9(2,3)10-7-4-8(10)6-11-5-7/h7-8H,4-6H2,1-3H3/t7-,8+
InChIKeyBUZCBFVOBRRPSN-OCAPTIKFSA-N
MW155.24 g/mol
LogP1.26
Rot. Bonds

About (1S,5R)-6-tert-butyl-3-oxa-6-azabicyclo[3.1.1]heptane

(1S,5R)-6-tert-butyl-3-oxa-6-azabicyclo[3.1.1]heptane (PubChem CID 129150641) has the molecular formula C9H17NO and a molecular weight of 155.24 g/mol. Its IUPAC name is (1S,5R)-6-tert-butyl-3-oxa-6-azabicyclo[3.1.1]heptane.

Molecular Properties

Compound Name(1S,5R)-6-tert-butyl-3-oxa-6-azabicyclo[3.1.1]heptane
PubChem CID129150641
Molecular FormulaC9H17NO
Molecular Weight155.24 g/mol
Exact Mass155.13
IUPAC Name(1S,5R)-6-tert-butyl-3-oxa-6-azabicyclo[3.1.1]heptane
SMILESCC(C)(C)N1[C@@H]2COC[C@H]1C2
InChIInChI=1S/C9H17NO/c1-9(2,3)10-7-4-8(10)6-11-5-7/h7-8H,4-6H2,1-3H3/t7-,8+
InChIKeyBUZCBFVOBRRPSN-OCAPTIKFSA-N
XLogP1.26
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.24
LogP ≤ 51.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1S,5R)-6-tert-butyl-3-oxa-6-azabicyclo[3.1.1]heptane?
The IUPAC name of (1S,5R)-6-tert-butyl-3-oxa-6-azabicyclo[3.1.1]heptane (CID 129150641) is (1S,5R)-6-tert-butyl-3-oxa-6-azabicyclo[3.1.1]heptane.
What is the SMILES notation for (1S,5R)-6-tert-butyl-3-oxa-6-azabicyclo[3.1.1]heptane?
The canonical SMILES for (1S,5R)-6-tert-butyl-3-oxa-6-azabicyclo[3.1.1]heptane is CC(C)(C)N1[C@@H]2COC[C@H]1C2.
What is the InChIKey of (1S,5R)-6-tert-butyl-3-oxa-6-azabicyclo[3.1.1]heptane?
The InChIKey is BUZCBFVOBRRPSN-OCAPTIKFSA-N. The full InChI is InChI=1S/C9H17NO/c1-9(2,3)10-7-4-8(10)6-11-5-7/h7-8H,4-6H2,1-3H3/t7-,8+.
What are the key properties of (1S,5R)-6-tert-butyl-3-oxa-6-azabicyclo[3.1.1]heptane?
(1S,5R)-6-tert-butyl-3-oxa-6-azabicyclo[3.1.1]heptane has a molecular weight of 155.24 g/mol, XLogP of 1.26, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-6-tert-butyl-3-oxa-6-azabicyclo[3.1.1]heptane is sourced from PubChem (CID 129150641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).