methyl 5-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)pentanoate

C15H21NO3 — CID 82533702

IUPACmethyl 5-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)pentanoate
SMILESCOC(=O)CCCCc1ccc2c(c1)N(C)CCO2
InChIInChI=1S/C15H21NO3/c1-16-9-10-19-14-8-7-12(11-13(14)16)5-3-4-6-15(17)18-2/h7-8,11H,3-6,9-10H2,1-2H3
InChIKeyZAOSVGVDRQQPMW-UHFFFAOYSA-N
MW263.34 g/mol
LogP2.40
Rot. Bonds5

About methyl 5-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)pentanoate

methyl 5-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)pentanoate (PubChem CID 82533702) has the molecular formula C15H21NO3 and a molecular weight of 263.34 g/mol. Its IUPAC name is methyl 5-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)pentanoate.

Molecular Properties

Compound Namemethyl 5-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)pentanoate
PubChem CID82533702
Molecular FormulaC15H21NO3
Molecular Weight263.34 g/mol
Exact Mass263.15
IUPAC Namemethyl 5-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)pentanoate
SMILESCOC(=O)CCCCc1ccc2c(c1)N(C)CCO2
InChIInChI=1S/C15H21NO3/c1-16-9-10-19-14-8-7-12(11-13(14)16)5-3-4-6-15(17)18-2/h7-8,11H,3-6,9-10H2,1-2H3
InChIKeyZAOSVGVDRQQPMW-UHFFFAOYSA-N
XLogP2.40
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

methyl 4-(4-ethyl-2,3-dihydro-1,4-benzoxazin-6-yl)butanoate
CID 82533696
methyl 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)butanoate
CID 82350330
methyl 4-(2,2,4-trimethyl-3H-1,4-benzoxazin-6-yl)butanoate
CID 82533722
methyl 3-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)propanoate
CID 118225615
3-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)propan-1-ol
CID 83777474
methyl 3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]propanoate
CID 43242662
methyl 3-(1,3-benzodioxol-5-yl)propanoate
CID 10081775
methyl 5-[4-chloro-3-(dimethylamino)phenyl]pentanoate
CID 174575755
methyl 4-(1-methyl-2-oxo-3H-indol-5-yl)butanoate
CID 82350338
1,1-diethyl-3-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)urea
CID 110639588
1-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)propan-2-amine
CID 82340016
3-amino-N-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)propanamide
CID 83626295

Frequently Asked Questions

What is the IUPAC name of methyl 5-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)pentanoate?
The IUPAC name of methyl 5-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)pentanoate (CID 82533702) is methyl 5-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)pentanoate.
What is the SMILES notation for methyl 5-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)pentanoate?
The canonical SMILES for methyl 5-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)pentanoate is COC(=O)CCCCc1ccc2c(c1)N(C)CCO2.
What is the InChIKey of methyl 5-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)pentanoate?
The InChIKey is ZAOSVGVDRQQPMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO3/c1-16-9-10-19-14-8-7-12(11-13(14)16)5-3-4-6-15(17)18-2/h7-8,11H,3-6,9-10H2,1-2H3.
What are the key properties of methyl 5-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)pentanoate?
methyl 5-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)pentanoate has a molecular weight of 263.34 g/mol, XLogP of 2.40, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)pentanoate is sourced from PubChem (CID 82533702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).