methyl 4-(2,2,4-trimethyl-3H-1,4-benzoxazin-6-yl)butanoate

C16H23NO3 — CID 82533722

IUPACmethyl 4-(2,2,4-trimethyl-3H-1,4-benzoxazin-6-yl)butanoate
SMILESCOC(=O)CCCc1ccc2c(c1)N(C)CC(C)(C)O2
InChIInChI=1S/C16H23NO3/c1-16(2)11-17(3)13-10-12(8-9-14(13)20-16)6-5-7-15(18)19-4/h8-10H,5-7,11H2,1-4H3
InChIKeySHAUZCFYASGFTE-UHFFFAOYSA-N
MW277.36 g/mol
LogP2.79
Rot. Bonds4

About methyl 4-(2,2,4-trimethyl-3H-1,4-benzoxazin-6-yl)butanoate

methyl 4-(2,2,4-trimethyl-3H-1,4-benzoxazin-6-yl)butanoate (PubChem CID 82533722) has the molecular formula C16H23NO3 and a molecular weight of 277.36 g/mol. Its IUPAC name is methyl 4-(2,2,4-trimethyl-3H-1,4-benzoxazin-6-yl)butanoate.

Molecular Properties

Compound Namemethyl 4-(2,2,4-trimethyl-3H-1,4-benzoxazin-6-yl)butanoate
PubChem CID82533722
Molecular FormulaC16H23NO3
Molecular Weight277.36 g/mol
Exact Mass277.17
IUPAC Namemethyl 4-(2,2,4-trimethyl-3H-1,4-benzoxazin-6-yl)butanoate
SMILESCOC(=O)CCCc1ccc2c(c1)N(C)CC(C)(C)O2
InChIInChI=1S/C16H23NO3/c1-16(2)11-17(3)13-10-12(8-9-14(13)20-16)6-5-7-15(18)19-4/h8-10H,5-7,11H2,1-4H3
InChIKeySHAUZCFYASGFTE-UHFFFAOYSA-N
XLogP2.79
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 5-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)pentanoate
CID 82533702
methyl 4-(4-ethyl-2,3-dihydro-1,4-benzoxazin-6-yl)butanoate
CID 82533696
1-[6-(3-aminopropyl)-2,2-dimethyl-3H-1,4-benzoxazin-4-yl]ethanone
CID 82340644
methyl 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)butanoate
CID 82350330
1-[6-(4-aminobutyl)-2,2-dimethyl-3H-1,4-benzoxazin-4-yl]ethanone
CID 82340647
1-(2,2,4-trimethyl-3H-1,4-benzoxazin-6-yl)propan-1-one
CID 82340291
methyl 4-(1-methyl-2-oxo-3H-indol-5-yl)butanoate
CID 82350338
methyl 3-(1,3-benzodioxol-5-yl)propanoate
CID 10081775
2-(6-ethyl-2,2-dimethyl-3H-1,4-benzoxazin-4-yl)acetic acid
CID 82142563
methyl 4-[4-(2-bromoethyl)phenyl]butanoate
CID 174537803
methyl 4-(3-hydroxyphenyl)butanoate
CID 54142007
methyl 4-(1-acetyl-2-methyl-2,3-dihydroindol-5-yl)butanoate
CID 82350336

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2,2,4-trimethyl-3H-1,4-benzoxazin-6-yl)butanoate?
The IUPAC name of methyl 4-(2,2,4-trimethyl-3H-1,4-benzoxazin-6-yl)butanoate (CID 82533722) is methyl 4-(2,2,4-trimethyl-3H-1,4-benzoxazin-6-yl)butanoate.
What is the SMILES notation for methyl 4-(2,2,4-trimethyl-3H-1,4-benzoxazin-6-yl)butanoate?
The canonical SMILES for methyl 4-(2,2,4-trimethyl-3H-1,4-benzoxazin-6-yl)butanoate is COC(=O)CCCc1ccc2c(c1)N(C)CC(C)(C)O2.
What is the InChIKey of methyl 4-(2,2,4-trimethyl-3H-1,4-benzoxazin-6-yl)butanoate?
The InChIKey is SHAUZCFYASGFTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3/c1-16(2)11-17(3)13-10-12(8-9-14(13)20-16)6-5-7-15(18)19-4/h8-10H,5-7,11H2,1-4H3.
What are the key properties of methyl 4-(2,2,4-trimethyl-3H-1,4-benzoxazin-6-yl)butanoate?
methyl 4-(2,2,4-trimethyl-3H-1,4-benzoxazin-6-yl)butanoate has a molecular weight of 277.36 g/mol, XLogP of 2.79, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2,2,4-trimethyl-3H-1,4-benzoxazin-6-yl)butanoate is sourced from PubChem (CID 82533722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).