(1S,4S,5R)-5-ethoxy-2-propan-2-yl-2-azabicyclo[2.2.1]heptane

C11H21NO — CID 139364851

IUPAC(1S,4S,5R)-5-ethoxy-2-propan-2-yl-2-azabicyclo[2.2.1]heptane
SMILESCCO[C@@H]1C[C@@H]2C[C@H]1CN2C(C)C
InChIInChI=1S/C11H21NO/c1-4-13-11-6-10-5-9(11)7-12(10)8(2)3/h8-11H,4-7H2,1-3H3/t9-,10-,11+/m0/s1
InChIKeyNEHOJKPTWYLUGI-GARJFASQSA-N
MW183.29 g/mol
LogP1.89
Rot. Bonds3

About (1S,4S,5R)-5-ethoxy-2-propan-2-yl-2-azabicyclo[2.2.1]heptane

(1S,4S,5R)-5-ethoxy-2-propan-2-yl-2-azabicyclo[2.2.1]heptane (PubChem CID 139364851) has the molecular formula C11H21NO and a molecular weight of 183.29 g/mol. Its IUPAC name is (1S,4S,5R)-5-ethoxy-2-propan-2-yl-2-azabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name(1S,4S,5R)-5-ethoxy-2-propan-2-yl-2-azabicyclo[2.2.1]heptane
PubChem CID139364851
Molecular FormulaC11H21NO
Molecular Weight183.29 g/mol
Exact Mass183.16
IUPAC Name(1S,4S,5R)-5-ethoxy-2-propan-2-yl-2-azabicyclo[2.2.1]heptane
SMILESCCO[C@@H]1C[C@@H]2C[C@H]1CN2C(C)C
InChIInChI=1S/C11H21NO/c1-4-13-11-6-10-5-9(11)7-12(10)8(2)3/h8-11H,4-7H2,1-3H3/t9-,10-,11+/m0/s1
InChIKeyNEHOJKPTWYLUGI-GARJFASQSA-N
XLogP1.89
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.29
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1S,4S,5R)-5-ethoxy-2-propan-2-yl-2-azabicyclo[2.2.1]heptane?
The IUPAC name of (1S,4S,5R)-5-ethoxy-2-propan-2-yl-2-azabicyclo[2.2.1]heptane (CID 139364851) is (1S,4S,5R)-5-ethoxy-2-propan-2-yl-2-azabicyclo[2.2.1]heptane.
What is the SMILES notation for (1S,4S,5R)-5-ethoxy-2-propan-2-yl-2-azabicyclo[2.2.1]heptane?
The canonical SMILES for (1S,4S,5R)-5-ethoxy-2-propan-2-yl-2-azabicyclo[2.2.1]heptane is CCO[C@@H]1C[C@@H]2C[C@H]1CN2C(C)C.
What is the InChIKey of (1S,4S,5R)-5-ethoxy-2-propan-2-yl-2-azabicyclo[2.2.1]heptane?
The InChIKey is NEHOJKPTWYLUGI-GARJFASQSA-N. The full InChI is InChI=1S/C11H21NO/c1-4-13-11-6-10-5-9(11)7-12(10)8(2)3/h8-11H,4-7H2,1-3H3/t9-,10-,11+/m0/s1.
What are the key properties of (1S,4S,5R)-5-ethoxy-2-propan-2-yl-2-azabicyclo[2.2.1]heptane?
(1S,4S,5R)-5-ethoxy-2-propan-2-yl-2-azabicyclo[2.2.1]heptane has a molecular weight of 183.29 g/mol, XLogP of 1.89, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,5R)-5-ethoxy-2-propan-2-yl-2-azabicyclo[2.2.1]heptane is sourced from PubChem (CID 139364851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).