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

C12H23NO — CID 139364914

IUPAC(1S,4S,5R)-2-propan-2-yl-5-propoxy-2-azabicyclo[2.2.1]heptane
SMILESCCCO[C@@H]1C[C@@H]2C[C@H]1CN2C(C)C
InChIInChI=1S/C12H23NO/c1-4-5-14-12-7-11-6-10(12)8-13(11)9(2)3/h9-12H,4-8H2,1-3H3/t10-,11-,12+/m0/s1
InChIKeyIJBQJNHBUPMNDX-SDDRHHMPSA-N
MW197.32 g/mol
LogP2.28
Rot. Bonds4

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

(1S,4S,5R)-2-propan-2-yl-5-propoxy-2-azabicyclo[2.2.1]heptane (PubChem CID 139364914) has the molecular formula C12H23NO and a molecular weight of 197.32 g/mol. Its IUPAC name is (1S,4S,5R)-2-propan-2-yl-5-propoxy-2-azabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name(1S,4S,5R)-2-propan-2-yl-5-propoxy-2-azabicyclo[2.2.1]heptane
PubChem CID139364914
Molecular FormulaC12H23NO
Molecular Weight197.32 g/mol
Exact Mass197.18
IUPAC Name(1S,4S,5R)-2-propan-2-yl-5-propoxy-2-azabicyclo[2.2.1]heptane
SMILESCCCO[C@@H]1C[C@@H]2C[C@H]1CN2C(C)C
InChIInChI=1S/C12H23NO/c1-4-5-14-12-7-11-6-10(12)8-13(11)9(2)3/h9-12H,4-8H2,1-3H3/t10-,11-,12+/m0/s1
InChIKeyIJBQJNHBUPMNDX-SDDRHHMPSA-N
XLogP2.28
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.32
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1S,4S,5R)-2-propan-2-yl-5-propoxy-2-azabicyclo[2.2.1]heptane?
The IUPAC name of (1S,4S,5R)-2-propan-2-yl-5-propoxy-2-azabicyclo[2.2.1]heptane (CID 139364914) is (1S,4S,5R)-2-propan-2-yl-5-propoxy-2-azabicyclo[2.2.1]heptane.
What is the SMILES notation for (1S,4S,5R)-2-propan-2-yl-5-propoxy-2-azabicyclo[2.2.1]heptane?
The canonical SMILES for (1S,4S,5R)-2-propan-2-yl-5-propoxy-2-azabicyclo[2.2.1]heptane is CCCO[C@@H]1C[C@@H]2C[C@H]1CN2C(C)C.
What is the InChIKey of (1S,4S,5R)-2-propan-2-yl-5-propoxy-2-azabicyclo[2.2.1]heptane?
The InChIKey is IJBQJNHBUPMNDX-SDDRHHMPSA-N. The full InChI is InChI=1S/C12H23NO/c1-4-5-14-12-7-11-6-10(12)8-13(11)9(2)3/h9-12H,4-8H2,1-3H3/t10-,11-,12+/m0/s1.
What are the key properties of (1S,4S,5R)-2-propan-2-yl-5-propoxy-2-azabicyclo[2.2.1]heptane?
(1S,4S,5R)-2-propan-2-yl-5-propoxy-2-azabicyclo[2.2.1]heptane has a molecular weight of 197.32 g/mol, XLogP of 2.28, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,5R)-2-propan-2-yl-5-propoxy-2-azabicyclo[2.2.1]heptane is sourced from PubChem (CID 139364914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).