methyl 4-(5-amino-2,3-dihydro-1,4-benzoxazin-4-yl)butanoate

C13H18N2O3 — CID 82345571

IUPACmethyl 4-(5-amino-2,3-dihydro-1,4-benzoxazin-4-yl)butanoate
SMILESCOC(=O)CCCN1CCOc2cccc(N)c21
InChIInChI=1S/C13H18N2O3/c1-17-12(16)6-3-7-15-8-9-18-11-5-2-4-10(14)13(11)15/h2,4-5H,3,6-9,14H2,1H3
InChIKeyLFBWRGSAYUBMMZ-UHFFFAOYSA-N
MW250.30 g/mol
LogP1.42
Rot. Bonds4

About methyl 4-(5-amino-2,3-dihydro-1,4-benzoxazin-4-yl)butanoate

methyl 4-(5-amino-2,3-dihydro-1,4-benzoxazin-4-yl)butanoate (PubChem CID 82345571) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is methyl 4-(5-amino-2,3-dihydro-1,4-benzoxazin-4-yl)butanoate.

Molecular Properties

Compound Namemethyl 4-(5-amino-2,3-dihydro-1,4-benzoxazin-4-yl)butanoate
PubChem CID82345571
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC Namemethyl 4-(5-amino-2,3-dihydro-1,4-benzoxazin-4-yl)butanoate
SMILESCOC(=O)CCCN1CCOc2cccc(N)c21
InChIInChI=1S/C13H18N2O3/c1-17-12(16)6-3-7-15-8-9-18-11-5-2-4-10(14)13(11)15/h2,4-5H,3,6-9,14H2,1H3
InChIKeyLFBWRGSAYUBMMZ-UHFFFAOYSA-N
XLogP1.42
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(5-amino-2,3-dihydro-1,4-benzoxazin-4-yl)butanoate?
The IUPAC name of methyl 4-(5-amino-2,3-dihydro-1,4-benzoxazin-4-yl)butanoate (CID 82345571) is methyl 4-(5-amino-2,3-dihydro-1,4-benzoxazin-4-yl)butanoate.
What is the SMILES notation for methyl 4-(5-amino-2,3-dihydro-1,4-benzoxazin-4-yl)butanoate?
The canonical SMILES for methyl 4-(5-amino-2,3-dihydro-1,4-benzoxazin-4-yl)butanoate is COC(=O)CCCN1CCOc2cccc(N)c21.
What is the InChIKey of methyl 4-(5-amino-2,3-dihydro-1,4-benzoxazin-4-yl)butanoate?
The InChIKey is LFBWRGSAYUBMMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3/c1-17-12(16)6-3-7-15-8-9-18-11-5-2-4-10(14)13(11)15/h2,4-5H,3,6-9,14H2,1H3.
What are the key properties of methyl 4-(5-amino-2,3-dihydro-1,4-benzoxazin-4-yl)butanoate?
methyl 4-(5-amino-2,3-dihydro-1,4-benzoxazin-4-yl)butanoate has a molecular weight of 250.30 g/mol, XLogP of 1.42, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(5-amino-2,3-dihydro-1,4-benzoxazin-4-yl)butanoate is sourced from PubChem (CID 82345571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).