methyl 3-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)propanoate

C13H17NO3 — CID 118225615

IUPACmethyl 3-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)propanoate
SMILESCOC(=O)CCN1CCOc2ccc(C)cc21
InChIInChI=1S/C13H17NO3/c1-10-3-4-12-11(9-10)14(7-8-17-12)6-5-13(15)16-2/h3-4,9H,5-8H2,1-2H3
InChIKeyZAJLKEROZMHSGW-UHFFFAOYSA-N
MW235.28 g/mol
LogP1.76
Rot. Bonds3

About methyl 3-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)propanoate

methyl 3-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)propanoate (PubChem CID 118225615) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is methyl 3-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)propanoate.

Molecular Properties

Compound Namemethyl 3-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)propanoate
PubChem CID118225615
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Namemethyl 3-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)propanoate
SMILESCOC(=O)CCN1CCOc2ccc(C)cc21
InChIInChI=1S/C13H17NO3/c1-10-3-4-12-11(9-10)14(7-8-17-12)6-5-13(15)16-2/h3-4,9H,5-8H2,1-2H3
InChIKeyZAJLKEROZMHSGW-UHFFFAOYSA-N
XLogP1.76
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-1-(4-methylpiperazin-1-yl)propan-1-one;hydrofluoride
CID 159392979
2-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanamine
CID 82096930
4-(3-bromopropyl)-6-methyl-2,3-dihydro-1,4-benzoxazine
CID 118225629
methyl 4-(4-ethyl-2,3-dihydro-1,4-benzoxazin-6-yl)butanoate
CID 82533696
N-ethyl-3-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)propan-1-amine
CID 82096952
2-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)acetonitrile
CID 82096917
methyl 5-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)pentanoate
CID 82533702
4,6-dimethyl-2,3-dihydro-1,4-benzoxazine;ethane
CID 90795245
1-[4-(2-aminoethyl)piperazin-1-yl]-2-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone
CID 118234205
1-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone
CID 12510541
3-bromo-1-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)propan-1-one
CID 118225604
2-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-1-[4-[2-(methylsulfanylamino)ethyl]piperazin-1-yl]ethanone
CID 146554277

Frequently Asked Questions

What is the IUPAC name of methyl 3-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)propanoate?
The IUPAC name of methyl 3-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)propanoate (CID 118225615) is methyl 3-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)propanoate.
What is the SMILES notation for methyl 3-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)propanoate?
The canonical SMILES for methyl 3-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)propanoate is COC(=O)CCN1CCOc2ccc(C)cc21.
What is the InChIKey of methyl 3-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)propanoate?
The InChIKey is ZAJLKEROZMHSGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3/c1-10-3-4-12-11(9-10)14(7-8-17-12)6-5-13(15)16-2/h3-4,9H,5-8H2,1-2H3.
What are the key properties of methyl 3-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)propanoate?
methyl 3-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)propanoate has a molecular weight of 235.28 g/mol, XLogP of 1.76, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)propanoate is sourced from PubChem (CID 118225615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).