ethyl 8a-trimethylsilyloxy-4,4a,5,6,7,8-hexahydro-1,2-benzoxazine-3-carboxylate

C14H25NO4Si — CID 14590245

IUPACethyl 8a-trimethylsilyloxy-4,4a,5,6,7,8-hexahydro-1,2-benzoxazine-3-carboxylate
SMILESCCOC(=O)C1=NOC2(O[Si](C)(C)C)CCCCC2C1
InChIInChI=1S/C14H25NO4Si/c1-5-17-13(16)12-10-11-8-6-7-9-14(11,18-15-12)19-20(2,3)4/h11H,5-10H2,1-4H3
InChIKeyVNGVIKZNLZYNIS-UHFFFAOYSA-N
MW299.44 g/mol
LogP3.06
Rot. Bonds4

About ethyl 8a-trimethylsilyloxy-4,4a,5,6,7,8-hexahydro-1,2-benzoxazine-3-carboxylate

ethyl 8a-trimethylsilyloxy-4,4a,5,6,7,8-hexahydro-1,2-benzoxazine-3-carboxylate (PubChem CID 14590245) has the molecular formula C14H25NO4Si and a molecular weight of 299.44 g/mol. Its IUPAC name is ethyl 8a-trimethylsilyloxy-4,4a,5,6,7,8-hexahydro-1,2-benzoxazine-3-carboxylate.

Molecular Properties

Compound Nameethyl 8a-trimethylsilyloxy-4,4a,5,6,7,8-hexahydro-1,2-benzoxazine-3-carboxylate
PubChem CID14590245
Molecular FormulaC14H25NO4Si
Molecular Weight299.44 g/mol
Exact Mass299.16
IUPAC Nameethyl 8a-trimethylsilyloxy-4,4a,5,6,7,8-hexahydro-1,2-benzoxazine-3-carboxylate
SMILESCCOC(=O)C1=NOC2(O[Si](C)(C)C)CCCCC2C1
InChIInChI=1S/C14H25NO4Si/c1-5-17-13(16)12-10-11-8-6-7-9-14(11,18-15-12)19-20(2,3)4/h11H,5-10H2,1-4H3
InChIKeyVNGVIKZNLZYNIS-UHFFFAOYSA-N
XLogP3.06
TPSA57.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.44
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 8a-trimethylsilyloxy-4,4a,5,6,7,8-hexahydro-1,2-benzoxazine-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

3-O-tert-butyl 3-O'-ethyl spiro[3-azabicyclo[3.3.1]nonane-9,5'-4H-1,2-oxazole]-3,3'-dicarboxylate
CID 139035483
ethyl 6-phenyl-6-trimethylsilyloxy-4,5-dihydrooxazine-3-carboxylate
CID 14688503
methyl (4aR,8aS)-2-(4-chlorophenyl)-8a-trimethylsilyloxy-4,4a,5,6,7,8-hexahydrochromene-3-carboxylate
CID 24949046
ethyl 1-trimethylsilyloxycyclohexane-1-carboxylate
CID 141498306
ethyl 1-trimethylsilyloxybicyclo[4.1.0]heptane-7-carboxylate
CID 73192843
ethyl (4aS,8S,8aR)-8-hydroxy-4a,5,6,7,8,8a-hexahydro-4H-1,2-benzoxazine-3-carboxylate
CID 102090055
ethyl (6R)-6-hydroxy-5,5,6-trimethyl-4H-oxazine-3-carboxylate
CID 23241211
(5S)-3-ethoxycarbonyl-5-methyl-4H-1,2-oxazole-5-carboxylate
CID 71351524
ethyl 5-[(2-oxoazepan-3-yl)methyl]-4,5-dihydro-1,2-oxazole-3-carboxylate
CID 19369271
ethyl 5-methyl-5-[(1S)-4-methylcyclohex-3-en-1-yl]-4H-1,2-oxazole-3-carboxylate
CID 126965212
ethyl (5S)-5-methyl-5-[(1R)-4-methyl-5-oxocyclohex-3-en-1-yl]-4H-1,2-oxazole-3-carboxylate
CID 29089244
ethyl 5,5-diphenyl-4H-1,2-oxazole-3-carboxylate
CID 6451155

Frequently Asked Questions

What is the IUPAC name of ethyl 8a-trimethylsilyloxy-4,4a,5,6,7,8-hexahydro-1,2-benzoxazine-3-carboxylate?
The IUPAC name of ethyl 8a-trimethylsilyloxy-4,4a,5,6,7,8-hexahydro-1,2-benzoxazine-3-carboxylate (CID 14590245) is ethyl 8a-trimethylsilyloxy-4,4a,5,6,7,8-hexahydro-1,2-benzoxazine-3-carboxylate.
What is the SMILES notation for ethyl 8a-trimethylsilyloxy-4,4a,5,6,7,8-hexahydro-1,2-benzoxazine-3-carboxylate?
The canonical SMILES for ethyl 8a-trimethylsilyloxy-4,4a,5,6,7,8-hexahydro-1,2-benzoxazine-3-carboxylate is CCOC(=O)C1=NOC2(O[Si](C)(C)C)CCCCC2C1.
What is the InChIKey of ethyl 8a-trimethylsilyloxy-4,4a,5,6,7,8-hexahydro-1,2-benzoxazine-3-carboxylate?
The InChIKey is VNGVIKZNLZYNIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25NO4Si/c1-5-17-13(16)12-10-11-8-6-7-9-14(11,18-15-12)19-20(2,3)4/h11H,5-10H2,1-4H3.
What are the key properties of ethyl 8a-trimethylsilyloxy-4,4a,5,6,7,8-hexahydro-1,2-benzoxazine-3-carboxylate?
ethyl 8a-trimethylsilyloxy-4,4a,5,6,7,8-hexahydro-1,2-benzoxazine-3-carboxylate has a molecular weight of 299.44 g/mol, XLogP of 3.06, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 8a-trimethylsilyloxy-4,4a,5,6,7,8-hexahydro-1,2-benzoxazine-3-carboxylate is sourced from PubChem (CID 14590245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).