(1R,4S,8R)-8-butyl-4,6-dichloro-1-methyl-2-oxa-5-azabicyclo[2.2.2]oct-5-en-3-one

C11H15Cl2NO2 — CID 101028377

IUPAC(1R,4S,8R)-8-butyl-4,6-dichloro-1-methyl-2-oxa-5-azabicyclo[2.2.2]oct-5-en-3-one
SMILESCCCC[C@@H]1C[C@@]2(C)OC(=O)[C@]1(Cl)N=C2Cl
InChIInChI=1S/C11H15Cl2NO2/c1-3-4-5-7-6-10(2)8(12)14-11(7,13)9(15)16-10/h7H,3-6H2,1-2H3/t7-,10-,11-/m1/s1
InChIKeyDFAWEAAXZQRNIG-AVPPRXQKSA-N
MW264.15 g/mol
LogP3.08
Rot. Bonds3

About (1R,4S,8R)-8-butyl-4,6-dichloro-1-methyl-2-oxa-5-azabicyclo[2.2.2]oct-5-en-3-one

(1R,4S,8R)-8-butyl-4,6-dichloro-1-methyl-2-oxa-5-azabicyclo[2.2.2]oct-5-en-3-one (PubChem CID 101028377) has the molecular formula C11H15Cl2NO2 and a molecular weight of 264.15 g/mol. Its IUPAC name is (1R,4S,8R)-8-butyl-4,6-dichloro-1-methyl-2-oxa-5-azabicyclo[2.2.2]oct-5-en-3-one.

Molecular Properties

Compound Name(1R,4S,8R)-8-butyl-4,6-dichloro-1-methyl-2-oxa-5-azabicyclo[2.2.2]oct-5-en-3-one
PubChem CID101028377
Molecular FormulaC11H15Cl2NO2
Molecular Weight264.15 g/mol
Exact Mass263.05
IUPAC Name(1R,4S,8R)-8-butyl-4,6-dichloro-1-methyl-2-oxa-5-azabicyclo[2.2.2]oct-5-en-3-one
SMILESCCCC[C@@H]1C[C@@]2(C)OC(=O)[C@]1(Cl)N=C2Cl
InChIInChI=1S/C11H15Cl2NO2/c1-3-4-5-7-6-10(2)8(12)14-11(7,13)9(15)16-10/h7H,3-6H2,1-2H3/t7-,10-,11-/m1/s1
InChIKeyDFAWEAAXZQRNIG-AVPPRXQKSA-N
XLogP3.08
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.15
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

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CID 88564371
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1,1-dichloro-2-octylcyclopropane
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5-butyl-3,3-dimethylcyclohexan-1-one
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[(1R,2S)-2-butyl-1-chlorocyclopropyl]methanol
CID 12025974
9-butyl-2-oxaspiro[4.4]nonane-1,3-dione
CID 121016385
(1R,4R,5R)-4-butyl-1-methyl-3,6-dioxabicyclo[3.1.0]hexan-2-one
CID 139260404
1-methyl-2-pentylcyclopropan-1-ol
CID 15701982
1,1-dimethyl-2-octylcyclopropane
CID 15329257
7-undecyl-3-oxatricyclo[3.2.1.11,5]nonan-2-one
CID 54365012
2'-butyl-5-chlorospiro[1H-indole-3,1'-cyclopropane]-2-one
CID 90935335
(3S)-3-methyl-3-pentyloxiran-2-one
CID 140973351

Frequently Asked Questions

What is the IUPAC name of (1R,4S,8R)-8-butyl-4,6-dichloro-1-methyl-2-oxa-5-azabicyclo[2.2.2]oct-5-en-3-one?
The IUPAC name of (1R,4S,8R)-8-butyl-4,6-dichloro-1-methyl-2-oxa-5-azabicyclo[2.2.2]oct-5-en-3-one (CID 101028377) is (1R,4S,8R)-8-butyl-4,6-dichloro-1-methyl-2-oxa-5-azabicyclo[2.2.2]oct-5-en-3-one.
What is the SMILES notation for (1R,4S,8R)-8-butyl-4,6-dichloro-1-methyl-2-oxa-5-azabicyclo[2.2.2]oct-5-en-3-one?
The canonical SMILES for (1R,4S,8R)-8-butyl-4,6-dichloro-1-methyl-2-oxa-5-azabicyclo[2.2.2]oct-5-en-3-one is CCCC[C@@H]1C[C@@]2(C)OC(=O)[C@]1(Cl)N=C2Cl.
What is the InChIKey of (1R,4S,8R)-8-butyl-4,6-dichloro-1-methyl-2-oxa-5-azabicyclo[2.2.2]oct-5-en-3-one?
The InChIKey is DFAWEAAXZQRNIG-AVPPRXQKSA-N. The full InChI is InChI=1S/C11H15Cl2NO2/c1-3-4-5-7-6-10(2)8(12)14-11(7,13)9(15)16-10/h7H,3-6H2,1-2H3/t7-,10-,11-/m1/s1.
What are the key properties of (1R,4S,8R)-8-butyl-4,6-dichloro-1-methyl-2-oxa-5-azabicyclo[2.2.2]oct-5-en-3-one?
(1R,4S,8R)-8-butyl-4,6-dichloro-1-methyl-2-oxa-5-azabicyclo[2.2.2]oct-5-en-3-one has a molecular weight of 264.15 g/mol, XLogP of 3.08, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S,8R)-8-butyl-4,6-dichloro-1-methyl-2-oxa-5-azabicyclo[2.2.2]oct-5-en-3-one is sourced from PubChem (CID 101028377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).