(4S)-3,3-dimethyl-7-phenyl-8-oxa-6-azatricyclo[4.3.0.02,4]nonan-5-one

C15H17NO2 — CID 147314351

IUPAC(4S)-3,3-dimethyl-7-phenyl-8-oxa-6-azatricyclo[4.3.0.02,4]nonan-5-one
SMILESCC1(C)C2C3COC(c4ccccc4)N3C(=O)[C@@H]21
InChIInChI=1S/C15H17NO2/c1-15(2)11-10-8-18-14(9-6-4-3-5-7-9)16(10)13(17)12(11)15/h3-7,10-12,14H,8H2,1-2H3/t10?,11?,12-,14?/m1/s1
InChIKeyCYONLFXTSHSHCO-QBQCOZBMSA-N
MW243.31 g/mol
LogP2.20
Rot. Bonds1

About (4S)-3,3-dimethyl-7-phenyl-8-oxa-6-azatricyclo[4.3.0.02,4]nonan-5-one

(4S)-3,3-dimethyl-7-phenyl-8-oxa-6-azatricyclo[4.3.0.02,4]nonan-5-one (PubChem CID 147314351) has the molecular formula C15H17NO2 and a molecular weight of 243.31 g/mol. Its IUPAC name is (4S)-3,3-dimethyl-7-phenyl-8-oxa-6-azatricyclo[4.3.0.02,4]nonan-5-one.

Molecular Properties

Compound Name(4S)-3,3-dimethyl-7-phenyl-8-oxa-6-azatricyclo[4.3.0.02,4]nonan-5-one
PubChem CID147314351
Molecular FormulaC15H17NO2
Molecular Weight243.31 g/mol
Exact Mass243.13
IUPAC Name(4S)-3,3-dimethyl-7-phenyl-8-oxa-6-azatricyclo[4.3.0.02,4]nonan-5-one
SMILESCC1(C)C2C3COC(c4ccccc4)N3C(=O)[C@@H]21
InChIInChI=1S/C15H17NO2/c1-15(2)11-10-8-18-14(9-6-4-3-5-7-9)16(10)13(17)12(11)15/h3-7,10-12,14H,8H2,1-2H3/t10?,11?,12-,14?/m1/s1
InChIKeyCYONLFXTSHSHCO-QBQCOZBMSA-N
XLogP2.20
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.31
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4S)-3,3-dimethyl-7-phenyl-8-oxa-6-azatricyclo[4.3.0.02,4]nonan-5-one?
The IUPAC name of (4S)-3,3-dimethyl-7-phenyl-8-oxa-6-azatricyclo[4.3.0.02,4]nonan-5-one (CID 147314351) is (4S)-3,3-dimethyl-7-phenyl-8-oxa-6-azatricyclo[4.3.0.02,4]nonan-5-one.
What is the SMILES notation for (4S)-3,3-dimethyl-7-phenyl-8-oxa-6-azatricyclo[4.3.0.02,4]nonan-5-one?
The canonical SMILES for (4S)-3,3-dimethyl-7-phenyl-8-oxa-6-azatricyclo[4.3.0.02,4]nonan-5-one is CC1(C)C2C3COC(c4ccccc4)N3C(=O)[C@@H]21.
What is the InChIKey of (4S)-3,3-dimethyl-7-phenyl-8-oxa-6-azatricyclo[4.3.0.02,4]nonan-5-one?
The InChIKey is CYONLFXTSHSHCO-QBQCOZBMSA-N. The full InChI is InChI=1S/C15H17NO2/c1-15(2)11-10-8-18-14(9-6-4-3-5-7-9)16(10)13(17)12(11)15/h3-7,10-12,14H,8H2,1-2H3/t10?,11?,12-,14?/m1/s1.
What are the key properties of (4S)-3,3-dimethyl-7-phenyl-8-oxa-6-azatricyclo[4.3.0.02,4]nonan-5-one?
(4S)-3,3-dimethyl-7-phenyl-8-oxa-6-azatricyclo[4.3.0.02,4]nonan-5-one has a molecular weight of 243.31 g/mol, XLogP of 2.20, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3,3-dimethyl-7-phenyl-8-oxa-6-azatricyclo[4.3.0.02,4]nonan-5-one is sourced from PubChem (CID 147314351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).