8-(2-methylpropyl)-4-prop-2-enyl-9-oxa-4-azatetracyclo[5.3.1.02,6.08,10]undecane-3,5-dione

C16H21NO3 — CID 87332392

IUPAC8-(2-methylpropyl)-4-prop-2-enyl-9-oxa-4-azatetracyclo[5.3.1.02,6.08,10]undecane-3,5-dione
SMILESC=CCN1C(=O)C2C3CC(C2C1=O)C1(CC(C)C)OC31
InChIInChI=1S/C16H21NO3/c1-4-5-17-14(18)11-9-6-10(12(11)15(17)19)16(7-8(2)3)13(9)20-16/h4,8-13H,1,5-7H2,2-3H3
InChIKeyQADUHRZZWRMCNQ-UHFFFAOYSA-N
MW275.35 g/mol
LogP1.61
Rot. Bonds4

About 8-(2-methylpropyl)-4-prop-2-enyl-9-oxa-4-azatetracyclo[5.3.1.02,6.08,10]undecane-3,5-dione

8-(2-methylpropyl)-4-prop-2-enyl-9-oxa-4-azatetracyclo[5.3.1.02,6.08,10]undecane-3,5-dione (PubChem CID 87332392) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is 8-(2-methylpropyl)-4-prop-2-enyl-9-oxa-4-azatetracyclo[5.3.1.02,6.08,10]undecane-3,5-dione.

Molecular Properties

Compound Name8-(2-methylpropyl)-4-prop-2-enyl-9-oxa-4-azatetracyclo[5.3.1.02,6.08,10]undecane-3,5-dione
PubChem CID87332392
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Name8-(2-methylpropyl)-4-prop-2-enyl-9-oxa-4-azatetracyclo[5.3.1.02,6.08,10]undecane-3,5-dione
SMILESC=CCN1C(=O)C2C3CC(C2C1=O)C1(CC(C)C)OC31
InChIInChI=1S/C16H21NO3/c1-4-5-17-14(18)11-9-6-10(12(11)15(17)19)16(7-8(2)3)13(9)20-16/h4,8-13H,1,5-7H2,2-3H3
InChIKeyQADUHRZZWRMCNQ-UHFFFAOYSA-N
XLogP1.61
TPSA49.91 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

8-ethyl-4-prop-2-enyl-9-oxa-4-azatetracyclo[5.3.1.02,6.08,10]undecane-3,5-dione
CID 87332256
8-(2-methylpropyl)-4-prop-2-enyl-9-oxa-4-azatetracyclo[5.3.1.02,6.08,10]undeca-2,5-diene-3,5-diol
CID 91540736
2-propan-2-yl-4-prop-2-enyl-1a,2,2a,5a,6,6a-hexahydrooxireno[2,3-f]isoindole-3,5-dione
CID 87332236
(3aR,4R,7S,7aR)-2-prop-2-enyl-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
CID 11905393
11-[tert-butyl(dimethyl)silyl]-4-prop-2-enyl-9-oxa-4-azatetracyclo[5.3.1.02,6.08,10]undecane-3,5-dione
CID 87332317
11-pentyl-4-prop-2-enyl-9-oxa-4-azatetracyclo[5.3.1.02,6.08,10]undecane-3,5-dione
CID 87332232
8-propan-2-yl-4-prop-2-enyl-4-azatricyclo[5.2.1.02,6]dec-1-ene-3,5-dione
CID 140540510
2-prop-2-enyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 13184973
1a-pentyl-4-prop-2-enyl-2a,5a,6,6a-tetrahydro-2H-oxireno[2,3-f]isoindole-3,5-dione
CID 87332200
(3R)-3-methyl-1-prop-2-enylpyrrolidine-2,5-dione
CID 15757783
(3aR,4S,7R,7aS)-4,7-diphenyl-2-prop-2-enyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 691934
5-methyl-1-prop-2-enyl-1,3-diazinane-2,4,6-trione
CID 67961738

Frequently Asked Questions

What is the IUPAC name of 8-(2-methylpropyl)-4-prop-2-enyl-9-oxa-4-azatetracyclo[5.3.1.02,6.08,10]undecane-3,5-dione?
The IUPAC name of 8-(2-methylpropyl)-4-prop-2-enyl-9-oxa-4-azatetracyclo[5.3.1.02,6.08,10]undecane-3,5-dione (CID 87332392) is 8-(2-methylpropyl)-4-prop-2-enyl-9-oxa-4-azatetracyclo[5.3.1.02,6.08,10]undecane-3,5-dione.
What is the SMILES notation for 8-(2-methylpropyl)-4-prop-2-enyl-9-oxa-4-azatetracyclo[5.3.1.02,6.08,10]undecane-3,5-dione?
The canonical SMILES for 8-(2-methylpropyl)-4-prop-2-enyl-9-oxa-4-azatetracyclo[5.3.1.02,6.08,10]undecane-3,5-dione is C=CCN1C(=O)C2C3CC(C2C1=O)C1(CC(C)C)OC31.
What is the InChIKey of 8-(2-methylpropyl)-4-prop-2-enyl-9-oxa-4-azatetracyclo[5.3.1.02,6.08,10]undecane-3,5-dione?
The InChIKey is QADUHRZZWRMCNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3/c1-4-5-17-14(18)11-9-6-10(12(11)15(17)19)16(7-8(2)3)13(9)20-16/h4,8-13H,1,5-7H2,2-3H3.
What are the key properties of 8-(2-methylpropyl)-4-prop-2-enyl-9-oxa-4-azatetracyclo[5.3.1.02,6.08,10]undecane-3,5-dione?
8-(2-methylpropyl)-4-prop-2-enyl-9-oxa-4-azatetracyclo[5.3.1.02,6.08,10]undecane-3,5-dione has a molecular weight of 275.35 g/mol, XLogP of 1.61, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2-methylpropyl)-4-prop-2-enyl-9-oxa-4-azatetracyclo[5.3.1.02,6.08,10]undecane-3,5-dione is sourced from PubChem (CID 87332392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).