2-methylpropyl 3-(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate

C20H23NO5 — CID 4254107

IUPAC2-methylpropyl 3-(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
SMILESCOc1ccc(N2CC34C=CC(O3)C(C(=O)OCC(C)C)C4C2=O)cc1
InChIInChI=1S/C20H23NO5/c1-12(2)10-25-19(23)16-15-8-9-20(26-15)11-21(18(22)17(16)20)13-4-6-14(24-3)7-5-13/h4-9,12,15-17H,10-11H2,1-3H3
InChIKeyADXMEDXXZXKINF-UHFFFAOYSA-N
MW357.41 g/mol
LogP2.18
Rot. Bonds5

About 2-methylpropyl 3-(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate

2-methylpropyl 3-(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate (PubChem CID 4254107) has the molecular formula C20H23NO5 and a molecular weight of 357.41 g/mol. Its IUPAC name is 2-methylpropyl 3-(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate.

Molecular Properties

Compound Name2-methylpropyl 3-(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
PubChem CID4254107
Molecular FormulaC20H23NO5
Molecular Weight357.41 g/mol
Exact Mass357.16
IUPAC Name2-methylpropyl 3-(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
SMILESCOc1ccc(N2CC34C=CC(O3)C(C(=O)OCC(C)C)C4C2=O)cc1
InChIInChI=1S/C20H23NO5/c1-12(2)10-25-19(23)16-15-8-9-20(26-15)11-21(18(22)17(16)20)13-4-6-14(24-3)7-5-13/h4-9,12,15-17H,10-11H2,1-3H3
InChIKeyADXMEDXXZXKINF-UHFFFAOYSA-N
XLogP2.18
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-methylpropyl (1S,5S,6R,7S)-3-(4-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 23308814
2-methylpropyl (1R,5R,6R,7R)-3-(4-chlorophenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 6578978
propan-2-yl (1S,5R,7S)-3-(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 154808652
propan-2-yl (1S,5S,6S,7R)-3-(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 6953902
propan-2-yl (1S,5R,6R,7R)-3-(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 754366
propan-2-yl (1S,5R,6R,7S)-3-(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 23310370
methyl (1S,5R,6S,7S)-3-(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 23310371
2-methylpropyl (1S,5R,6R,7S)-3-[(1S)-1-(4-methoxyphenyl)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 19181297
benzyl (1S,5S,6R,7R)-3-(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 6575571
(1R,5R,6S,7R)-3-(4-methoxyphenyl)-4-oxo-N-propan-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 98861271
2-methylpropyl 3-(2-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 4254111
2-methylpropyl (1S,5R,6S,7R)-3-(3-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 11874811

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 3-(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate?
The IUPAC name of 2-methylpropyl 3-(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate (CID 4254107) is 2-methylpropyl 3-(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate.
What is the SMILES notation for 2-methylpropyl 3-(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate?
The canonical SMILES for 2-methylpropyl 3-(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate is COc1ccc(N2CC34C=CC(O3)C(C(=O)OCC(C)C)C4C2=O)cc1.
What is the InChIKey of 2-methylpropyl 3-(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate?
The InChIKey is ADXMEDXXZXKINF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO5/c1-12(2)10-25-19(23)16-15-8-9-20(26-15)11-21(18(22)17(16)20)13-4-6-14(24-3)7-5-13/h4-9,12,15-17H,10-11H2,1-3H3.
What are the key properties of 2-methylpropyl 3-(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate?
2-methylpropyl 3-(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate has a molecular weight of 357.41 g/mol, XLogP of 2.18, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 3-(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate is sourced from PubChem (CID 4254107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).