(1R,9S)-12-propan-2-yl-8-oxa-12-azatricyclo[7.3.1.02,7]trideca-2(7),3-diene

C14H21NO — CID 178025085

IUPAC(1R,9S)-12-propan-2-yl-8-oxa-12-azatricyclo[7.3.1.02,7]trideca-2(7),3-diene
SMILESCC(C)N1CC[C@H]2C[C@@H]1C1=C(CCC=C1)O2
InChIInChI=1S/C14H21NO/c1-10(2)15-8-7-11-9-13(15)12-5-3-4-6-14(12)16-11/h3,5,10-11,13H,4,6-9H2,1-2H3/t11-,13+/m0/s1
InChIKeyMCNHIZHFSBQUHM-WCQYABFASA-N
MW219.33 g/mol
LogP2.86
Rot. Bonds1

About (1R,9S)-12-propan-2-yl-8-oxa-12-azatricyclo[7.3.1.02,7]trideca-2(7),3-diene

(1R,9S)-12-propan-2-yl-8-oxa-12-azatricyclo[7.3.1.02,7]trideca-2(7),3-diene (PubChem CID 178025085) has the molecular formula C14H21NO and a molecular weight of 219.33 g/mol. Its IUPAC name is (1R,9S)-12-propan-2-yl-8-oxa-12-azatricyclo[7.3.1.02,7]trideca-2(7),3-diene.

Molecular Properties

Compound Name(1R,9S)-12-propan-2-yl-8-oxa-12-azatricyclo[7.3.1.02,7]trideca-2(7),3-diene
PubChem CID178025085
Molecular FormulaC14H21NO
Molecular Weight219.33 g/mol
Exact Mass219.16
IUPAC Name(1R,9S)-12-propan-2-yl-8-oxa-12-azatricyclo[7.3.1.02,7]trideca-2(7),3-diene
SMILESCC(C)N1CC[C@H]2C[C@@H]1C1=C(CCC=C1)O2
InChIInChI=1S/C14H21NO/c1-10(2)15-8-7-11-9-13(15)12-5-3-4-6-14(12)16-11/h3,5,10-11,13H,4,6-9H2,1-2H3/t11-,13+/m0/s1
InChIKeyMCNHIZHFSBQUHM-WCQYABFASA-N
XLogP2.86
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.33
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1R,9S)-12-propan-2-yl-8-oxa-12-azatricyclo[7.3.1.02,7]trideca-2(7),3-diene?
The IUPAC name of (1R,9S)-12-propan-2-yl-8-oxa-12-azatricyclo[7.3.1.02,7]trideca-2(7),3-diene (CID 178025085) is (1R,9S)-12-propan-2-yl-8-oxa-12-azatricyclo[7.3.1.02,7]trideca-2(7),3-diene.
What is the SMILES notation for (1R,9S)-12-propan-2-yl-8-oxa-12-azatricyclo[7.3.1.02,7]trideca-2(7),3-diene?
The canonical SMILES for (1R,9S)-12-propan-2-yl-8-oxa-12-azatricyclo[7.3.1.02,7]trideca-2(7),3-diene is CC(C)N1CC[C@H]2C[C@@H]1C1=C(CCC=C1)O2.
What is the InChIKey of (1R,9S)-12-propan-2-yl-8-oxa-12-azatricyclo[7.3.1.02,7]trideca-2(7),3-diene?
The InChIKey is MCNHIZHFSBQUHM-WCQYABFASA-N. The full InChI is InChI=1S/C14H21NO/c1-10(2)15-8-7-11-9-13(15)12-5-3-4-6-14(12)16-11/h3,5,10-11,13H,4,6-9H2,1-2H3/t11-,13+/m0/s1.
What are the key properties of (1R,9S)-12-propan-2-yl-8-oxa-12-azatricyclo[7.3.1.02,7]trideca-2(7),3-diene?
(1R,9S)-12-propan-2-yl-8-oxa-12-azatricyclo[7.3.1.02,7]trideca-2(7),3-diene has a molecular weight of 219.33 g/mol, XLogP of 2.86, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9S)-12-propan-2-yl-8-oxa-12-azatricyclo[7.3.1.02,7]trideca-2(7),3-diene is sourced from PubChem (CID 178025085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).