tert-butyl 7-(2-ethoxypropan-2-yl)-2,3-dihydro-1,4-benzoxazine-4-carboxylate

C18H27NO4 — CID 167066833

IUPACtert-butyl 7-(2-ethoxypropan-2-yl)-2,3-dihydro-1,4-benzoxazine-4-carboxylate
SMILESCCOC(C)(C)c1ccc2c(c1)OCCN2C(=O)OC(C)(C)C
InChIInChI=1S/C18H27NO4/c1-7-22-18(5,6)13-8-9-14-15(12-13)21-11-10-19(14)16(20)23-17(2,3)4/h8-9,12H,7,10-11H2,1-6H3
InChIKeyWUORXKFVZVSMAE-UHFFFAOYSA-N
MW321.42 g/mol
LogP4.09
Rot. Bonds3

About tert-butyl 7-(2-ethoxypropan-2-yl)-2,3-dihydro-1,4-benzoxazine-4-carboxylate

tert-butyl 7-(2-ethoxypropan-2-yl)-2,3-dihydro-1,4-benzoxazine-4-carboxylate (PubChem CID 167066833) has the molecular formula C18H27NO4 and a molecular weight of 321.42 g/mol. Its IUPAC name is tert-butyl 7-(2-ethoxypropan-2-yl)-2,3-dihydro-1,4-benzoxazine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-(2-ethoxypropan-2-yl)-2,3-dihydro-1,4-benzoxazine-4-carboxylate
PubChem CID167066833
Molecular FormulaC18H27NO4
Molecular Weight321.42 g/mol
Exact Mass321.19
IUPAC Nametert-butyl 7-(2-ethoxypropan-2-yl)-2,3-dihydro-1,4-benzoxazine-4-carboxylate
SMILESCCOC(C)(C)c1ccc2c(c1)OCCN2C(=O)OC(C)(C)C
InChIInChI=1S/C18H27NO4/c1-7-22-18(5,6)13-8-9-14-15(12-13)21-11-10-19(14)16(20)23-17(2,3)4/h8-9,12H,7,10-11H2,1-6H3
InChIKeyWUORXKFVZVSMAE-UHFFFAOYSA-N
XLogP4.09
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-(2-ethoxypropan-2-yl)-2,3-dihydro-1,4-benzoxazine-4-carboxylate?
The IUPAC name of tert-butyl 7-(2-ethoxypropan-2-yl)-2,3-dihydro-1,4-benzoxazine-4-carboxylate (CID 167066833) is tert-butyl 7-(2-ethoxypropan-2-yl)-2,3-dihydro-1,4-benzoxazine-4-carboxylate.
What is the SMILES notation for tert-butyl 7-(2-ethoxypropan-2-yl)-2,3-dihydro-1,4-benzoxazine-4-carboxylate?
The canonical SMILES for tert-butyl 7-(2-ethoxypropan-2-yl)-2,3-dihydro-1,4-benzoxazine-4-carboxylate is CCOC(C)(C)c1ccc2c(c1)OCCN2C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 7-(2-ethoxypropan-2-yl)-2,3-dihydro-1,4-benzoxazine-4-carboxylate?
The InChIKey is WUORXKFVZVSMAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO4/c1-7-22-18(5,6)13-8-9-14-15(12-13)21-11-10-19(14)16(20)23-17(2,3)4/h8-9,12H,7,10-11H2,1-6H3.
What are the key properties of tert-butyl 7-(2-ethoxypropan-2-yl)-2,3-dihydro-1,4-benzoxazine-4-carboxylate?
tert-butyl 7-(2-ethoxypropan-2-yl)-2,3-dihydro-1,4-benzoxazine-4-carboxylate has a molecular weight of 321.42 g/mol, XLogP of 4.09, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-(2-ethoxypropan-2-yl)-2,3-dihydro-1,4-benzoxazine-4-carboxylate is sourced from PubChem (CID 167066833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).