tert-butyl 8-bromo-6-methyl-2,3-dihydro-1,4-benzoxazine-4-carboxylate

C14H18BrNO3 — CID 83773515

IUPACtert-butyl 8-bromo-6-methyl-2,3-dihydro-1,4-benzoxazine-4-carboxylate
SMILESCc1cc(Br)c2c(c1)N(C(=O)OC(C)(C)C)CCO2
InChIInChI=1S/C14H18BrNO3/c1-9-7-10(15)12-11(8-9)16(5-6-18-12)13(17)19-14(2,3)4/h7-8H,5-6H2,1-4H3
InChIKeyRKDMJJFFGDIROR-UHFFFAOYSA-N
MW328.21 g/mol
LogP3.89
Rot. Bonds

About tert-butyl 8-bromo-6-methyl-2,3-dihydro-1,4-benzoxazine-4-carboxylate

tert-butyl 8-bromo-6-methyl-2,3-dihydro-1,4-benzoxazine-4-carboxylate (PubChem CID 83773515) has the molecular formula C14H18BrNO3 and a molecular weight of 328.21 g/mol. Its IUPAC name is tert-butyl 8-bromo-6-methyl-2,3-dihydro-1,4-benzoxazine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 8-bromo-6-methyl-2,3-dihydro-1,4-benzoxazine-4-carboxylate
PubChem CID83773515
Molecular FormulaC14H18BrNO3
Molecular Weight328.21 g/mol
Exact Mass327.05
IUPAC Nametert-butyl 8-bromo-6-methyl-2,3-dihydro-1,4-benzoxazine-4-carboxylate
SMILESCc1cc(Br)c2c(c1)N(C(=O)OC(C)(C)C)CCO2
InChIInChI=1S/C14H18BrNO3/c1-9-7-10(15)12-11(8-9)16(5-6-18-12)13(17)19-14(2,3)4/h7-8H,5-6H2,1-4H3
InChIKeyRKDMJJFFGDIROR-UHFFFAOYSA-N
XLogP3.89
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.21
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 6-amino-8-chloro-2,3-dihydro-1,4-benzoxazine-4-carboxylate
CID 59261180
tert-butyl 6-bromo-5-methyl-2,3-dihydro-1,4-oxazine-4-carboxylate
CID 172993096
tert-butyl 7-methyl-3,4-dihydro-2H-quinoline-1-carboxylate
CID 72710357
tert-butyl 4-(6-methyl-3,4-dihydro-2H-1,4-benzoxazin-8-yl)piperazine-1-carboxylate
CID 69059696
tert-butyl 8-[(E)-3-oxobut-1-enyl]-2,3-dihydro-1,4-benzoxazine-4-carboxylate
CID 156832114
tert-butyl 7-amino-2,3-dihydropyrido[4,3-b][1,4]oxazine-4-carboxylate
CID 171618611
6-chloro-8-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2,3-dihydro-1,4-benzoxazine-4-carboxylic acid
CID 22557211
tert-butyl 7-(2-ethoxypropan-2-yl)-2,3-dihydro-1,4-benzoxazine-4-carboxylate
CID 167066833
tert-butyl 7-prop-1-en-2-yl-2,3-dihydro-1,4-benzoxazine-4-carboxylate
CID 165340726
tert-butyl 7-bromo-8-iodo-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate
CID 177197850
tert-butyl 6-cyano-2,3-dihydro-1,4-benzoxazine-4-carboxylate
CID 117046424
tert-butyl 8-(1,3-oxazol-5-yl)-6-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazine-4-carboxylate
CID 118862275

Frequently Asked Questions

What is the IUPAC name of tert-butyl 8-bromo-6-methyl-2,3-dihydro-1,4-benzoxazine-4-carboxylate?
The IUPAC name of tert-butyl 8-bromo-6-methyl-2,3-dihydro-1,4-benzoxazine-4-carboxylate (CID 83773515) is tert-butyl 8-bromo-6-methyl-2,3-dihydro-1,4-benzoxazine-4-carboxylate.
What is the SMILES notation for tert-butyl 8-bromo-6-methyl-2,3-dihydro-1,4-benzoxazine-4-carboxylate?
The canonical SMILES for tert-butyl 8-bromo-6-methyl-2,3-dihydro-1,4-benzoxazine-4-carboxylate is Cc1cc(Br)c2c(c1)N(C(=O)OC(C)(C)C)CCO2.
What is the InChIKey of tert-butyl 8-bromo-6-methyl-2,3-dihydro-1,4-benzoxazine-4-carboxylate?
The InChIKey is RKDMJJFFGDIROR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO3/c1-9-7-10(15)12-11(8-9)16(5-6-18-12)13(17)19-14(2,3)4/h7-8H,5-6H2,1-4H3.
What are the key properties of tert-butyl 8-bromo-6-methyl-2,3-dihydro-1,4-benzoxazine-4-carboxylate?
tert-butyl 8-bromo-6-methyl-2,3-dihydro-1,4-benzoxazine-4-carboxylate has a molecular weight of 328.21 g/mol, XLogP of 3.89, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 8-bromo-6-methyl-2,3-dihydro-1,4-benzoxazine-4-carboxylate is sourced from PubChem (CID 83773515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).