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

C14H19NO3 — CID 84633500

IUPACmethyl 3-tert-butyl-3,4-dihydro-2H-1,4-benzoxazine-6-carboxylate
SMILESCOC(=O)c1ccc2c(c1)NC(C(C)(C)C)CO2
InChIInChI=1S/C14H19NO3/c1-14(2,3)12-8-18-11-6-5-9(13(16)17-4)7-10(11)15-12/h5-7,12,15H,8H2,1-4H3
InChIKeyNAHMWEVPZZXJRZ-UHFFFAOYSA-N
MW249.31 g/mol
LogP2.69
Rot. Bonds1

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

methyl 3-tert-butyl-3,4-dihydro-2H-1,4-benzoxazine-6-carboxylate (PubChem CID 84633500) has the molecular formula C14H19NO3 and a molecular weight of 249.31 g/mol. Its IUPAC name is methyl 3-tert-butyl-3,4-dihydro-2H-1,4-benzoxazine-6-carboxylate.

Molecular Properties

Compound Namemethyl 3-tert-butyl-3,4-dihydro-2H-1,4-benzoxazine-6-carboxylate
PubChem CID84633500
Molecular FormulaC14H19NO3
Molecular Weight249.31 g/mol
Exact Mass249.14
IUPAC Namemethyl 3-tert-butyl-3,4-dihydro-2H-1,4-benzoxazine-6-carboxylate
SMILESCOC(=O)c1ccc2c(c1)NC(C(C)(C)C)CO2
InChIInChI=1S/C14H19NO3/c1-14(2,3)12-8-18-11-6-5-9(13(16)17-4)7-10(11)15-12/h5-7,12,15H,8H2,1-4H3
InChIKeyNAHMWEVPZZXJRZ-UHFFFAOYSA-N
XLogP2.69
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-tert-butyl-3,4-dihydro-2H-1,4-benzoxazine-6-carboxylate?
The IUPAC name of methyl 3-tert-butyl-3,4-dihydro-2H-1,4-benzoxazine-6-carboxylate (CID 84633500) is methyl 3-tert-butyl-3,4-dihydro-2H-1,4-benzoxazine-6-carboxylate.
What is the SMILES notation for methyl 3-tert-butyl-3,4-dihydro-2H-1,4-benzoxazine-6-carboxylate?
The canonical SMILES for methyl 3-tert-butyl-3,4-dihydro-2H-1,4-benzoxazine-6-carboxylate is COC(=O)c1ccc2c(c1)NC(C(C)(C)C)CO2.
What is the InChIKey of methyl 3-tert-butyl-3,4-dihydro-2H-1,4-benzoxazine-6-carboxylate?
The InChIKey is NAHMWEVPZZXJRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3/c1-14(2,3)12-8-18-11-6-5-9(13(16)17-4)7-10(11)15-12/h5-7,12,15H,8H2,1-4H3.
What are the key properties of methyl 3-tert-butyl-3,4-dihydro-2H-1,4-benzoxazine-6-carboxylate?
methyl 3-tert-butyl-3,4-dihydro-2H-1,4-benzoxazine-6-carboxylate has a molecular weight of 249.31 g/mol, XLogP of 2.69, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-tert-butyl-3,4-dihydro-2H-1,4-benzoxazine-6-carboxylate is sourced from PubChem (CID 84633500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).