methyl 2-(7-propan-2-yl-2,3-dihydro-1,4-benzoxazin-4-yl)acetate

C14H19NO3 — CID 167447244

IUPACmethyl 2-(7-propan-2-yl-2,3-dihydro-1,4-benzoxazin-4-yl)acetate
SMILESCOC(=O)CN1CCOc2cc(C(C)C)ccc21
InChIInChI=1S/C14H19NO3/c1-10(2)11-4-5-12-13(8-11)18-7-6-15(12)9-14(16)17-3/h4-5,8,10H,6-7,9H2,1-3H3
InChIKeyBWOOXXWDGLYVTQ-UHFFFAOYSA-N
MW249.31 g/mol
LogP2.18
Rot. Bonds3

About methyl 2-(7-propan-2-yl-2,3-dihydro-1,4-benzoxazin-4-yl)acetate

methyl 2-(7-propan-2-yl-2,3-dihydro-1,4-benzoxazin-4-yl)acetate (PubChem CID 167447244) has the molecular formula C14H19NO3 and a molecular weight of 249.31 g/mol. Its IUPAC name is methyl 2-(7-propan-2-yl-2,3-dihydro-1,4-benzoxazin-4-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(7-propan-2-yl-2,3-dihydro-1,4-benzoxazin-4-yl)acetate
PubChem CID167447244
Molecular FormulaC14H19NO3
Molecular Weight249.31 g/mol
Exact Mass249.14
IUPAC Namemethyl 2-(7-propan-2-yl-2,3-dihydro-1,4-benzoxazin-4-yl)acetate
SMILESCOC(=O)CN1CCOc2cc(C(C)C)ccc21
InChIInChI=1S/C14H19NO3/c1-10(2)11-4-5-12-13(8-11)18-7-6-15(12)9-14(16)17-3/h4-5,8,10H,6-7,9H2,1-3H3
InChIKeyBWOOXXWDGLYVTQ-UHFFFAOYSA-N
XLogP2.18
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 2-(7-propan-2-yl-2,3-dihydro-1,4-benzoxazin-4-yl)acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-(7-propan-2-yl-2,3-dihydro-1,4-benzoxazin-4-yl)acetate?
The IUPAC name of methyl 2-(7-propan-2-yl-2,3-dihydro-1,4-benzoxazin-4-yl)acetate (CID 167447244) is methyl 2-(7-propan-2-yl-2,3-dihydro-1,4-benzoxazin-4-yl)acetate.
What is the SMILES notation for methyl 2-(7-propan-2-yl-2,3-dihydro-1,4-benzoxazin-4-yl)acetate?
The canonical SMILES for methyl 2-(7-propan-2-yl-2,3-dihydro-1,4-benzoxazin-4-yl)acetate is COC(=O)CN1CCOc2cc(C(C)C)ccc21.
What is the InChIKey of methyl 2-(7-propan-2-yl-2,3-dihydro-1,4-benzoxazin-4-yl)acetate?
The InChIKey is BWOOXXWDGLYVTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3/c1-10(2)11-4-5-12-13(8-11)18-7-6-15(12)9-14(16)17-3/h4-5,8,10H,6-7,9H2,1-3H3.
What are the key properties of methyl 2-(7-propan-2-yl-2,3-dihydro-1,4-benzoxazin-4-yl)acetate?
methyl 2-(7-propan-2-yl-2,3-dihydro-1,4-benzoxazin-4-yl)acetate has a molecular weight of 249.31 g/mol, XLogP of 2.18, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(7-propan-2-yl-2,3-dihydro-1,4-benzoxazin-4-yl)acetate is sourced from PubChem (CID 167447244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).