tert-butyl 3-(2-ethoxy-2-oxoethyl)-2,3-dihydro-1,4-benzoxazine-4-carboxylate

C17H23NO5 — CID 11324696

IUPACtert-butyl 3-(2-ethoxy-2-oxoethyl)-2,3-dihydro-1,4-benzoxazine-4-carboxylate
SMILESCCOC(=O)CC1COc2ccccc2N1C(=O)OC(C)(C)C
InChIInChI=1S/C17H23NO5/c1-5-21-15(19)10-12-11-22-14-9-7-6-8-13(14)18(12)16(20)23-17(2,3)4/h6-9,12H,5,10-11H2,1-4H3
InChIKeyVSXQGDWHABBQHH-UHFFFAOYSA-N
MW321.37 g/mol
LogP3.14
Rot. Bonds3

About tert-butyl 3-(2-ethoxy-2-oxoethyl)-2,3-dihydro-1,4-benzoxazine-4-carboxylate

tert-butyl 3-(2-ethoxy-2-oxoethyl)-2,3-dihydro-1,4-benzoxazine-4-carboxylate (PubChem CID 11324696) has the molecular formula C17H23NO5 and a molecular weight of 321.37 g/mol. Its IUPAC name is tert-butyl 3-(2-ethoxy-2-oxoethyl)-2,3-dihydro-1,4-benzoxazine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(2-ethoxy-2-oxoethyl)-2,3-dihydro-1,4-benzoxazine-4-carboxylate
PubChem CID11324696
Molecular FormulaC17H23NO5
Molecular Weight321.37 g/mol
Exact Mass321.16
IUPAC Nametert-butyl 3-(2-ethoxy-2-oxoethyl)-2,3-dihydro-1,4-benzoxazine-4-carboxylate
SMILESCCOC(=O)CC1COc2ccccc2N1C(=O)OC(C)(C)C
InChIInChI=1S/C17H23NO5/c1-5-21-15(19)10-12-11-22-14-9-7-6-8-13(14)18(12)16(20)23-17(2,3)4/h6-9,12H,5,10-11H2,1-4H3
InChIKeyVSXQGDWHABBQHH-UHFFFAOYSA-N
XLogP3.14
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.37
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-[(3R)-4-(4-fluorobenzoyl)-2,3-dihydro-1,4-benzoxazin-3-yl]acetate
CID 40557181
(3S)-4-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydro-1,4-benzoxazine-3-carboxylic acid
CID 95426448
tert-butyl (2S)-2-(2-ethoxy-2-oxoethyl)-2H-benzo[cd]indole-1-carboxylate
CID 132600492
tert-butyl (2S)-2-(ethoxymethyl)-2,3-dihydroindole-1-carboxylate
CID 175968649
tert-butyl (2R,4S)-4-amino-2-propyl-3,4-dihydro-2H-quinoline-1-carboxylate
CID 124746326
tert-butyl (4S)-4-(2-ethoxy-2-oxoethyl)spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate
CID 86334777
ethyl 2-(4-benzyl-7-methyl-2,3-dihydro-1,4-benzoxazin-3-yl)acetate
CID 46344356
2-[(3R)-4-(4-methoxybenzoyl)-2,3-dihydro-1,4-benzoxazin-3-yl]acetic acid
CID 40560566
ethyl 3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)propanoate
CID 644376
ethyl 3-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]propanoate
CID 6358638
tert-butyl 2-benzyl-7-bromo-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate
CID 175410908
tert-butyl (3S)-3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-7-fluoro-2,3-dihydro-1,4-benzoxazine-4-carboxylate
CID 174029248

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(2-ethoxy-2-oxoethyl)-2,3-dihydro-1,4-benzoxazine-4-carboxylate?
The IUPAC name of tert-butyl 3-(2-ethoxy-2-oxoethyl)-2,3-dihydro-1,4-benzoxazine-4-carboxylate (CID 11324696) is tert-butyl 3-(2-ethoxy-2-oxoethyl)-2,3-dihydro-1,4-benzoxazine-4-carboxylate.
What is the SMILES notation for tert-butyl 3-(2-ethoxy-2-oxoethyl)-2,3-dihydro-1,4-benzoxazine-4-carboxylate?
The canonical SMILES for tert-butyl 3-(2-ethoxy-2-oxoethyl)-2,3-dihydro-1,4-benzoxazine-4-carboxylate is CCOC(=O)CC1COc2ccccc2N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 3-(2-ethoxy-2-oxoethyl)-2,3-dihydro-1,4-benzoxazine-4-carboxylate?
The InChIKey is VSXQGDWHABBQHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO5/c1-5-21-15(19)10-12-11-22-14-9-7-6-8-13(14)18(12)16(20)23-17(2,3)4/h6-9,12H,5,10-11H2,1-4H3.
What are the key properties of tert-butyl 3-(2-ethoxy-2-oxoethyl)-2,3-dihydro-1,4-benzoxazine-4-carboxylate?
tert-butyl 3-(2-ethoxy-2-oxoethyl)-2,3-dihydro-1,4-benzoxazine-4-carboxylate has a molecular weight of 321.37 g/mol, XLogP of 3.14, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(2-ethoxy-2-oxoethyl)-2,3-dihydro-1,4-benzoxazine-4-carboxylate is sourced from PubChem (CID 11324696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).