1,7-dimethyl-5-phenyl-3-propan-2-yl-6-oxa-3-azabicyclo[3.1.1]heptane-2,4-dione

C16H19NO3 — CID 85196420

IUPAC1,7-dimethyl-5-phenyl-3-propan-2-yl-6-oxa-3-azabicyclo[3.1.1]heptane-2,4-dione
SMILESCC(C)N1C(=O)C2(C)OC(c3ccccc3)(C1=O)C2C
InChIInChI=1S/C16H19NO3/c1-10(2)17-13(18)15(4)11(3)16(20-15,14(17)19)12-8-6-5-7-9-12/h5-11H,1-4H3
InChIKeyZGOLVZDBHVIUMF-UHFFFAOYSA-N
MW273.33 g/mol
LogP2.08
Rot. Bonds2

About 1,7-dimethyl-5-phenyl-3-propan-2-yl-6-oxa-3-azabicyclo[3.1.1]heptane-2,4-dione

1,7-dimethyl-5-phenyl-3-propan-2-yl-6-oxa-3-azabicyclo[3.1.1]heptane-2,4-dione (PubChem CID 85196420) has the molecular formula C16H19NO3 and a molecular weight of 273.33 g/mol. Its IUPAC name is 1,7-dimethyl-5-phenyl-3-propan-2-yl-6-oxa-3-azabicyclo[3.1.1]heptane-2,4-dione.

Molecular Properties

Compound Name1,7-dimethyl-5-phenyl-3-propan-2-yl-6-oxa-3-azabicyclo[3.1.1]heptane-2,4-dione
PubChem CID85196420
Molecular FormulaC16H19NO3
Molecular Weight273.33 g/mol
Exact Mass273.14
IUPAC Name1,7-dimethyl-5-phenyl-3-propan-2-yl-6-oxa-3-azabicyclo[3.1.1]heptane-2,4-dione
SMILESCC(C)N1C(=O)C2(C)OC(c3ccccc3)(C1=O)C2C
InChIInChI=1S/C16H19NO3/c1-10(2)17-13(18)15(4)11(3)16(20-15,14(17)19)12-8-6-5-7-9-12/h5-11H,1-4H3
InChIKeyZGOLVZDBHVIUMF-UHFFFAOYSA-N
XLogP2.08
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1,7-dimethyl-5-phenyl-3-propan-2-yl-6-oxa-3-azabicyclo[3.1.1]heptane-2,4-dione with MolForge

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Related Compounds

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(3S,7aR)-7a-methyl-2,2,3-triphenyl-6,7-dihydro-3H-pyrrolo[2,1-b][1,3]oxazol-5-one
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2,2-dimethyl-4-propan-2-yl-1,4-benzoxazin-3-one
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(4R)-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one
CID 11300512
3,3,4-triphenyl-1-propan-2-yl-4-sulfanylazetidin-2-one
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1,8,11-trimethyl-14-oxa-11-azatetracyclo[6.5.1.02,7.09,13]tetradeca-2,4,6-triene-10,12-dione
CID 101132123
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3-methyl-3-phenyl-1,6-di(propan-2-yl)piperazine-2,5-dione
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4-(hydroxyamino)-5-methyl-4-phenyl-2-propan-2-ylpyrazol-3-one
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Frequently Asked Questions

What is the IUPAC name of 1,7-dimethyl-5-phenyl-3-propan-2-yl-6-oxa-3-azabicyclo[3.1.1]heptane-2,4-dione?
The IUPAC name of 1,7-dimethyl-5-phenyl-3-propan-2-yl-6-oxa-3-azabicyclo[3.1.1]heptane-2,4-dione (CID 85196420) is 1,7-dimethyl-5-phenyl-3-propan-2-yl-6-oxa-3-azabicyclo[3.1.1]heptane-2,4-dione.
What is the SMILES notation for 1,7-dimethyl-5-phenyl-3-propan-2-yl-6-oxa-3-azabicyclo[3.1.1]heptane-2,4-dione?
The canonical SMILES for 1,7-dimethyl-5-phenyl-3-propan-2-yl-6-oxa-3-azabicyclo[3.1.1]heptane-2,4-dione is CC(C)N1C(=O)C2(C)OC(c3ccccc3)(C1=O)C2C.
What is the InChIKey of 1,7-dimethyl-5-phenyl-3-propan-2-yl-6-oxa-3-azabicyclo[3.1.1]heptane-2,4-dione?
The InChIKey is ZGOLVZDBHVIUMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO3/c1-10(2)17-13(18)15(4)11(3)16(20-15,14(17)19)12-8-6-5-7-9-12/h5-11H,1-4H3.
What are the key properties of 1,7-dimethyl-5-phenyl-3-propan-2-yl-6-oxa-3-azabicyclo[3.1.1]heptane-2,4-dione?
1,7-dimethyl-5-phenyl-3-propan-2-yl-6-oxa-3-azabicyclo[3.1.1]heptane-2,4-dione has a molecular weight of 273.33 g/mol, XLogP of 2.08, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,7-dimethyl-5-phenyl-3-propan-2-yl-6-oxa-3-azabicyclo[3.1.1]heptane-2,4-dione is sourced from PubChem (CID 85196420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).