benzyl 4-oxo-3-propan-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate

C19H21NO4 — CID 3154616

IUPACbenzyl 4-oxo-3-propan-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
SMILESCC(C)N1CC23C=CC(O2)C(C(=O)OCc2ccccc2)C3C1=O
InChIInChI=1S/C19H21NO4/c1-12(2)20-11-19-9-8-14(24-19)15(16(19)17(20)21)18(22)23-10-13-6-4-3-5-7-13/h3-9,12,14-16H,10-11H2,1-2H3
InChIKeyYYCUEGFWOZNMGC-UHFFFAOYSA-N
MW327.38 g/mol
LogP1.92
Rot. Bonds4

About benzyl 4-oxo-3-propan-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate

benzyl 4-oxo-3-propan-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate (PubChem CID 3154616) has the molecular formula C19H21NO4 and a molecular weight of 327.38 g/mol. Its IUPAC name is benzyl 4-oxo-3-propan-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate.

Molecular Properties

Compound Namebenzyl 4-oxo-3-propan-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
PubChem CID3154616
Molecular FormulaC19H21NO4
Molecular Weight327.38 g/mol
Exact Mass327.15
IUPAC Namebenzyl 4-oxo-3-propan-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
SMILESCC(C)N1CC23C=CC(O2)C(C(=O)OCc2ccccc2)C3C1=O
InChIInChI=1S/C19H21NO4/c1-12(2)20-11-19-9-8-14(24-19)15(16(19)17(20)21)18(22)23-10-13-6-4-3-5-7-13/h3-9,12,14-16H,10-11H2,1-2H3
InChIKeyYYCUEGFWOZNMGC-UHFFFAOYSA-N
XLogP1.92
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 benzyl 4-oxo-3-propan-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate?
The IUPAC name of benzyl 4-oxo-3-propan-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate (CID 3154616) is benzyl 4-oxo-3-propan-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate.
What is the SMILES notation for benzyl 4-oxo-3-propan-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate?
The canonical SMILES for benzyl 4-oxo-3-propan-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate is CC(C)N1CC23C=CC(O2)C(C(=O)OCc2ccccc2)C3C1=O.
What is the InChIKey of benzyl 4-oxo-3-propan-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate?
The InChIKey is YYCUEGFWOZNMGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO4/c1-12(2)20-11-19-9-8-14(24-19)15(16(19)17(20)21)18(22)23-10-13-6-4-3-5-7-13/h3-9,12,14-16H,10-11H2,1-2H3.
What are the key properties of benzyl 4-oxo-3-propan-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate?
benzyl 4-oxo-3-propan-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate has a molecular weight of 327.38 g/mol, XLogP of 1.92, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-oxo-3-propan-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate is sourced from PubChem (CID 3154616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).