2-methylpropyl 3-[1-(4-bromophenyl)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate

C21H24BrNO4 — CID 3743017

IUPAC2-methylpropyl 3-[1-(4-bromophenyl)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
SMILESCC(C)COC(=O)C1C2C=CC3(CN(C(C)c4ccc(Br)cc4)C(=O)C13)O2
InChIInChI=1S/C21H24BrNO4/c1-12(2)10-26-20(25)17-16-8-9-21(27-16)11-23(19(24)18(17)21)13(3)14-4-6-15(22)7-5-14/h4-9,12-13,16-18H,10-11H2,1-3H3
InChIKeyDDFQFNJRRUYFJF-UHFFFAOYSA-N
MW434.33 g/mol
LogP3.49
Rot. Bonds5

About 2-methylpropyl 3-[1-(4-bromophenyl)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate

2-methylpropyl 3-[1-(4-bromophenyl)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate (PubChem CID 3743017) has the molecular formula C21H24BrNO4 and a molecular weight of 434.33 g/mol. Its IUPAC name is 2-methylpropyl 3-[1-(4-bromophenyl)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate.

Molecular Properties

Compound Name2-methylpropyl 3-[1-(4-bromophenyl)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
PubChem CID3743017
Molecular FormulaC21H24BrNO4
Molecular Weight434.33 g/mol
Exact Mass433.09
IUPAC Name2-methylpropyl 3-[1-(4-bromophenyl)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
SMILESCC(C)COC(=O)C1C2C=CC3(CN(C(C)c4ccc(Br)cc4)C(=O)C13)O2
InChIInChI=1S/C21H24BrNO4/c1-12(2)10-26-20(25)17-16-8-9-21(27-16)11-23(19(24)18(17)21)13(3)14-4-6-15(22)7-5-14/h4-9,12-13,16-18H,10-11H2,1-3H3
InChIKeyDDFQFNJRRUYFJF-UHFFFAOYSA-N
XLogP3.49
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.33
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

Methyl 1-oxo-2-(2-phenylethyl)-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole-7-carboxylate
CID 653686
Butyl 1-oxo-2-(2-phenylethyl)-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole-7-carboxylate
CID 3735508
Ethyl 2-benzyl-1-oxo-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole-7-carboxylate
CID 581389
1-oxo-2-[(2E)-3-phenylprop-2-en-1-yl]-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole-7-carboxylic acid
CID 5310814
(3aS,6R,7aR)-butyl 1-oxo-2-phenethyl-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole-7-carboxylate
CID 5389779
Propan-2-yl 2-[1-(4-bromophenyl)ethyl]-1-oxo-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole-7-carboxylate
CID 3743013
(3aS,6R,7aR)-propyl 1-oxo-2-phenethyl-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole-7-carboxylate
CID 5389889
Ethyl 1-oxo-2-(2-phenylethyl)-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole-7-carboxylate
CID 653301
2-[1-(4-Bromophenyl)ethyl]-1-oxo-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole-7-carboxylic acid
CID 3743011
1-Oxo-2-(2-phenylethyl)-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole-7-carboxylic acid
CID 304675
Methyl 2-(diphenylmethyl)-1-oxo-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole-7-carboxylate
CID 2947253
Ethyl 2-(diphenylmethyl)-1-oxo-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole-7-carboxylate
CID 3154618

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 3-[1-(4-bromophenyl)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate?
The IUPAC name of 2-methylpropyl 3-[1-(4-bromophenyl)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate (CID 3743017) is 2-methylpropyl 3-[1-(4-bromophenyl)ethyl]-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-[1-(4-bromophenyl)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate?
The canonical SMILES for 2-methylpropyl 3-[1-(4-bromophenyl)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate is CC(C)COC(=O)C1C2C=CC3(CN(C(C)c4ccc(Br)cc4)C(=O)C13)O2.
What is the InChIKey of 2-methylpropyl 3-[1-(4-bromophenyl)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate?
The InChIKey is DDFQFNJRRUYFJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24BrNO4/c1-12(2)10-26-20(25)17-16-8-9-21(27-16)11-23(19(24)18(17)21)13(3)14-4-6-15(22)7-5-14/h4-9,12-13,16-18H,10-11H2,1-3H3.
What are the key properties of 2-methylpropyl 3-[1-(4-bromophenyl)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate?
2-methylpropyl 3-[1-(4-bromophenyl)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate has a molecular weight of 434.33 g/mol, XLogP of 3.49, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 3-[1-(4-bromophenyl)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate is sourced from PubChem (CID 3743017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).