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

C19H20BrNO4 — CID 4254102

IUPACbutyl 3-(2-bromophenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
SMILESCCCCOC(=O)C1C2C=CC3(CN(c4ccccc4Br)C(=O)C13)O2
InChIInChI=1S/C19H20BrNO4/c1-2-3-10-24-18(23)15-14-8-9-19(25-14)11-21(17(22)16(15)19)13-7-5-4-6-12(13)20/h4-9,14-16H,2-3,10-11H2,1H3
InChIKeyMHDKNIXLWMBFDU-UHFFFAOYSA-N
MW406.28 g/mol
LogP3.08
Rot. Bonds5

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

butyl 3-(2-bromophenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate (PubChem CID 4254102) has the molecular formula C19H20BrNO4 and a molecular weight of 406.28 g/mol. Its IUPAC name is butyl 3-(2-bromophenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate.

Molecular Properties

Compound Namebutyl 3-(2-bromophenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
PubChem CID4254102
Molecular FormulaC19H20BrNO4
Molecular Weight406.28 g/mol
Exact Mass405.06
IUPAC Namebutyl 3-(2-bromophenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
SMILESCCCCOC(=O)C1C2C=CC3(CN(c4ccccc4Br)C(=O)C13)O2
InChIInChI=1S/C19H20BrNO4/c1-2-3-10-24-18(23)15-14-8-9-19(25-14)11-21(17(22)16(15)19)13-7-5-4-6-12(13)20/h4-9,14-16H,2-3,10-11H2,1H3
InChIKeyMHDKNIXLWMBFDU-UHFFFAOYSA-N
XLogP3.08
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.28
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze butyl 3-(2-bromophenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

butyl (1R,5R,6S,7R)-3-(2-bromophenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 124714561
propyl (1R,5S,6S,7R)-3-(2-bromophenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 19181332
propyl (1S,5R,6S,7R)-3-(2-bromophenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 11878040
butyl (1S,5R,7R)-3-(2-ethylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 5389835
ethyl (1R,5R,6S,7R)-3-(2-bromophenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 124713115
butyl (1S,5R,6R,7S)-3-(2-chlorophenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 18390194
propyl (1R,5R,6S,7R)-3-(2-ethylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 124723915
propyl (1R,5S,6R,7R)-3-(2-ethylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 98148362
benzyl (5S,6R,7R)-3-(2-bromophenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 91653729
propyl (1S,5R,7S)-3-naphthalen-1-yl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 154808851
butyl (1R,5S,6S,7R)-3-(4-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 98142813
butyl 3-(3-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 3726156

Frequently Asked Questions

What is the IUPAC name of butyl 3-(2-bromophenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate?
The IUPAC name of butyl 3-(2-bromophenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate (CID 4254102) is butyl 3-(2-bromophenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate.
What is the SMILES notation for butyl 3-(2-bromophenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate?
The canonical SMILES for butyl 3-(2-bromophenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate is CCCCOC(=O)C1C2C=CC3(CN(c4ccccc4Br)C(=O)C13)O2.
What is the InChIKey of butyl 3-(2-bromophenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate?
The InChIKey is MHDKNIXLWMBFDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20BrNO4/c1-2-3-10-24-18(23)15-14-8-9-19(25-14)11-21(17(22)16(15)19)13-7-5-4-6-12(13)20/h4-9,14-16H,2-3,10-11H2,1H3.
What are the key properties of butyl 3-(2-bromophenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate?
butyl 3-(2-bromophenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate has a molecular weight of 406.28 g/mol, XLogP of 3.08, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 3-(2-bromophenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate is sourced from PubChem (CID 4254102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).