methyl 2-(chloromethyl)-11,11-dimethyl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene-6-carboxylate

C14H17ClN2O3 — CID 143407824

IUPACmethyl 2-(chloromethyl)-11,11-dimethyl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene-6-carboxylate
SMILESCOC(=O)c1cc2c3c(c1)OCC(C)(C)N3C(CCl)N2
InChIInChI=1S/C14H17ClN2O3/c1-14(2)7-20-10-5-8(13(18)19-3)4-9-12(10)17(14)11(6-15)16-9/h4-5,11,16H,6-7H2,1-3H3
InChIKeyBSFGYRKSOJHXGV-UHFFFAOYSA-N
MW296.75 g/mol
LogP2.44
Rot. Bonds2

About methyl 2-(chloromethyl)-11,11-dimethyl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene-6-carboxylate

methyl 2-(chloromethyl)-11,11-dimethyl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene-6-carboxylate (PubChem CID 143407824) has the molecular formula C14H17ClN2O3 and a molecular weight of 296.75 g/mol. Its IUPAC name is methyl 2-(chloromethyl)-11,11-dimethyl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene-6-carboxylate.

Molecular Properties

Compound Namemethyl 2-(chloromethyl)-11,11-dimethyl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene-6-carboxylate
PubChem CID143407824
Molecular FormulaC14H17ClN2O3
Molecular Weight296.75 g/mol
Exact Mass296.09
IUPAC Namemethyl 2-(chloromethyl)-11,11-dimethyl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene-6-carboxylate
SMILESCOC(=O)c1cc2c3c(c1)OCC(C)(C)N3C(CCl)N2
InChIInChI=1S/C14H17ClN2O3/c1-14(2)7-20-10-5-8(13(18)19-3)4-9-12(10)17(14)11(6-15)16-9/h4-5,11,16H,6-7H2,1-3H3
InChIKeyBSFGYRKSOJHXGV-UHFFFAOYSA-N
XLogP2.44
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.75
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 2-(chloromethyl)-11,11-dimethyl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene-6-carboxylate with MolForge

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Related Compounds

methyl 2-amino-11-[(E)-but-2-enyl]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene-6-carboxylate
CID 162468332
[2-[[4-[2-(4-fluorophenyl)ethyl]piperidin-1-yl]methyl]-11,11-dimethyl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-6-yl] acetate
CID 174569265
ethane;methyl 2-(chloromethyl)-3-(oxetan-2-ylmethyl)-1,2-dihydrobenzimidazole-5-carboxylate
CID 162737392
methyl 3-tert-butyl-3,4-dihydro-2H-1,4-benzoxazine-6-carboxylate
CID 84633500
methyl 4-oxospiro[2,5-dihydro-1,5-benzoxazepine-3,1'-cyclopropane]-7-carboxylate
CID 115098940
methyl 3,3-dimethyl-2H-1-benzofuran-5-carboxylate
CID 118098434
methyl 4-hydroxy-2,3,4,5-tetrahydro-1,5-benzoxazepine-7-carboxylate
CID 123651404
methyl spiro[4,5-dihydro-2H-1,5-benzoxazepine-3,1'-cyclopentane]-7-carboxylate
CID 115100069
methyl 7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzodioxole-5-carboxylate
CID 74890163
dimethyl 5-(chloromethyl)benzene-1,3-dicarboxylate
CID 45108192
methyl 8-iodo-3,4-dihydro-2H-1,4-benzoxazine-6-carboxylate
CID 45043237
methyl 9-methyl-11-oxatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),2,4,6,12,14-hexaene-14-carboxylate
CID 132571546

Frequently Asked Questions

What is the IUPAC name of methyl 2-(chloromethyl)-11,11-dimethyl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene-6-carboxylate?
The IUPAC name of methyl 2-(chloromethyl)-11,11-dimethyl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene-6-carboxylate (CID 143407824) is methyl 2-(chloromethyl)-11,11-dimethyl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene-6-carboxylate.
What is the SMILES notation for methyl 2-(chloromethyl)-11,11-dimethyl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene-6-carboxylate?
The canonical SMILES for methyl 2-(chloromethyl)-11,11-dimethyl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene-6-carboxylate is COC(=O)c1cc2c3c(c1)OCC(C)(C)N3C(CCl)N2.
What is the InChIKey of methyl 2-(chloromethyl)-11,11-dimethyl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene-6-carboxylate?
The InChIKey is BSFGYRKSOJHXGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN2O3/c1-14(2)7-20-10-5-8(13(18)19-3)4-9-12(10)17(14)11(6-15)16-9/h4-5,11,16H,6-7H2,1-3H3.
What are the key properties of methyl 2-(chloromethyl)-11,11-dimethyl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene-6-carboxylate?
methyl 2-(chloromethyl)-11,11-dimethyl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene-6-carboxylate has a molecular weight of 296.75 g/mol, XLogP of 2.44, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(chloromethyl)-11,11-dimethyl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene-6-carboxylate is sourced from PubChem (CID 143407824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).