(1S,5R)-7-propan-2-yl-9-oxa-3-azabicyclo[3.3.1]non-6-ene

C10H17NO — CID 174071232

IUPAC(1S,5R)-7-propan-2-yl-9-oxa-3-azabicyclo[3.3.1]non-6-ene
SMILESCC(C)C1=C[C@@H]2CNC[C@H](C1)O2
InChIInChI=1S/C10H17NO/c1-7(2)8-3-9-5-11-6-10(4-8)12-9/h3,7,9-11H,4-6H2,1-2H3/t9-,10+/m1/s1
InChIKeyPTICFMQKDUURLX-ZJUUUORDSA-N
MW167.25 g/mol
LogP1.33
Rot. Bonds1

About (1S,5R)-7-propan-2-yl-9-oxa-3-azabicyclo[3.3.1]non-6-ene

(1S,5R)-7-propan-2-yl-9-oxa-3-azabicyclo[3.3.1]non-6-ene (PubChem CID 174071232) has the molecular formula C10H17NO and a molecular weight of 167.25 g/mol. Its IUPAC name is (1S,5R)-7-propan-2-yl-9-oxa-3-azabicyclo[3.3.1]non-6-ene.

Molecular Properties

Compound Name(1S,5R)-7-propan-2-yl-9-oxa-3-azabicyclo[3.3.1]non-6-ene
PubChem CID174071232
Molecular FormulaC10H17NO
Molecular Weight167.25 g/mol
Exact Mass167.13
IUPAC Name(1S,5R)-7-propan-2-yl-9-oxa-3-azabicyclo[3.3.1]non-6-ene
SMILESCC(C)C1=C[C@@H]2CNC[C@H](C1)O2
InChIInChI=1S/C10H17NO/c1-7(2)8-3-9-5-11-6-10(4-8)12-9/h3,7,9-11H,4-6H2,1-2H3/t9-,10+/m1/s1
InChIKeyPTICFMQKDUURLX-ZJUUUORDSA-N
XLogP1.33
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.25
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,5R)-7-propan-2-yl-9-oxa-3-azabicyclo[3.3.1]non-6-ene?
The IUPAC name of (1S,5R)-7-propan-2-yl-9-oxa-3-azabicyclo[3.3.1]non-6-ene (CID 174071232) is (1S,5R)-7-propan-2-yl-9-oxa-3-azabicyclo[3.3.1]non-6-ene.
What is the SMILES notation for (1S,5R)-7-propan-2-yl-9-oxa-3-azabicyclo[3.3.1]non-6-ene?
The canonical SMILES for (1S,5R)-7-propan-2-yl-9-oxa-3-azabicyclo[3.3.1]non-6-ene is CC(C)C1=C[C@@H]2CNC[C@H](C1)O2.
What is the InChIKey of (1S,5R)-7-propan-2-yl-9-oxa-3-azabicyclo[3.3.1]non-6-ene?
The InChIKey is PTICFMQKDUURLX-ZJUUUORDSA-N. The full InChI is InChI=1S/C10H17NO/c1-7(2)8-3-9-5-11-6-10(4-8)12-9/h3,7,9-11H,4-6H2,1-2H3/t9-,10+/m1/s1.
What are the key properties of (1S,5R)-7-propan-2-yl-9-oxa-3-azabicyclo[3.3.1]non-6-ene?
(1S,5R)-7-propan-2-yl-9-oxa-3-azabicyclo[3.3.1]non-6-ene has a molecular weight of 167.25 g/mol, XLogP of 1.33, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-7-propan-2-yl-9-oxa-3-azabicyclo[3.3.1]non-6-ene is sourced from PubChem (CID 174071232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).