4-O-tert-butyl 3-O-methyl 2-trimethylsilyl-1,4-benzoxazine-3,4-dicarboxylate

C18H25NO5Si — CID 15467987

IUPAC4-O-tert-butyl 3-O-methyl 2-trimethylsilyl-1,4-benzoxazine-3,4-dicarboxylate
SMILESCOC(=O)C1=C([Si](C)(C)C)Oc2ccccc2N1C(=O)OC(C)(C)C
InChIInChI=1S/C18H25NO5Si/c1-18(2,3)24-17(21)19-12-10-8-9-11-13(12)23-16(25(5,6)7)14(19)15(20)22-4/h8-11H,1-7H3
InChIKeyJXABLDVRMQIYGY-UHFFFAOYSA-N
MW363.49 g/mol
LogP4.08
Rot. Bonds2

About 4-O-tert-butyl 3-O-methyl 2-trimethylsilyl-1,4-benzoxazine-3,4-dicarboxylate

4-O-tert-butyl 3-O-methyl 2-trimethylsilyl-1,4-benzoxazine-3,4-dicarboxylate (PubChem CID 15467987) has the molecular formula C18H25NO5Si and a molecular weight of 363.49 g/mol. Its IUPAC name is 4-O-tert-butyl 3-O-methyl 2-trimethylsilyl-1,4-benzoxazine-3,4-dicarboxylate.

Molecular Properties

Compound Name4-O-tert-butyl 3-O-methyl 2-trimethylsilyl-1,4-benzoxazine-3,4-dicarboxylate
PubChem CID15467987
Molecular FormulaC18H25NO5Si
Molecular Weight363.49 g/mol
Exact Mass363.15
IUPAC Name4-O-tert-butyl 3-O-methyl 2-trimethylsilyl-1,4-benzoxazine-3,4-dicarboxylate
SMILESCOC(=O)C1=C([Si](C)(C)C)Oc2ccccc2N1C(=O)OC(C)(C)C
InChIInChI=1S/C18H25NO5Si/c1-18(2,3)24-17(21)19-12-10-8-9-11-13(12)23-16(25(5,6)7)14(19)15(20)22-4/h8-11H,1-7H3
InChIKeyJXABLDVRMQIYGY-UHFFFAOYSA-N
XLogP4.08
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.49
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-O-tert-butyl 5-O-methyl pyrazole-1,5-dicarboxylate
CID 141109571
tert-butyl 9H-acridine-10-carboxylate
CID 102499784
tert-butyl 3,5-bis(1,4-benzodioxin-3-yl)-1,4-oxazine-4-carboxylate
CID 16733219
tert-butyl (3R,4R,5R)-3,4-dihydroxy-5-phenoxazin-10-ylpiperidine-1-carboxylate
CID 175198783
tert-butyl 9-nitroso-9H-acridine-10-carboxylate
CID 102127033
tert-butyl (3R,4S,5S)-3-amino-4-hydroxy-5-phenoxazin-10-ylpiperidine-1-carboxylate
CID 126694122
tert-butyl 3-phenylpyrido[3,2-b][1,4]oxazine-4-carboxylate
CID 135008725
1-O-tert-butyl 5-O-methyl (3S)-3-[tert-butyl(diphenyl)silyl]oxy-4-methyl-2,3-dihydropyrrole-1,5-dicarboxylate
CID 68640757
tert-butyl (2R)-2-benzyl-2-naphthalen-2-yl-3-oxo-1,4-benzoxazine-4-carboxylate
CID 139188751
tert-butyl 3-azido-4-hydroxy-5-phenoxazin-10-ylpiperidine-1-carboxylate
CID 126673544
tert-butyl 2,6-diphenyl-4H-pyridine-1-carboxylate
CID 11858652
(3S)-4-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydro-1,4-benzoxazine-3-carboxylic acid
CID 95426448

Frequently Asked Questions

What is the IUPAC name of 4-O-tert-butyl 3-O-methyl 2-trimethylsilyl-1,4-benzoxazine-3,4-dicarboxylate?
The IUPAC name of 4-O-tert-butyl 3-O-methyl 2-trimethylsilyl-1,4-benzoxazine-3,4-dicarboxylate (CID 15467987) is 4-O-tert-butyl 3-O-methyl 2-trimethylsilyl-1,4-benzoxazine-3,4-dicarboxylate.
What is the SMILES notation for 4-O-tert-butyl 3-O-methyl 2-trimethylsilyl-1,4-benzoxazine-3,4-dicarboxylate?
The canonical SMILES for 4-O-tert-butyl 3-O-methyl 2-trimethylsilyl-1,4-benzoxazine-3,4-dicarboxylate is COC(=O)C1=C([Si](C)(C)C)Oc2ccccc2N1C(=O)OC(C)(C)C.
What is the InChIKey of 4-O-tert-butyl 3-O-methyl 2-trimethylsilyl-1,4-benzoxazine-3,4-dicarboxylate?
The InChIKey is JXABLDVRMQIYGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO5Si/c1-18(2,3)24-17(21)19-12-10-8-9-11-13(12)23-16(25(5,6)7)14(19)15(20)22-4/h8-11H,1-7H3.
What are the key properties of 4-O-tert-butyl 3-O-methyl 2-trimethylsilyl-1,4-benzoxazine-3,4-dicarboxylate?
4-O-tert-butyl 3-O-methyl 2-trimethylsilyl-1,4-benzoxazine-3,4-dicarboxylate has a molecular weight of 363.49 g/mol, XLogP of 4.08, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-tert-butyl 3-O-methyl 2-trimethylsilyl-1,4-benzoxazine-3,4-dicarboxylate is sourced from PubChem (CID 15467987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).