8-amino-4-(4-methoxy-4-oxobutyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid

C14H18N2O5 — CID 123801752

IUPAC8-amino-4-(4-methoxy-4-oxobutyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
SMILESCOC(=O)CCCN1CC(C(=O)O)Oc2c(N)cccc21
InChIInChI=1S/C14H18N2O5/c1-20-12(17)6-3-7-16-8-11(14(18)19)21-13-9(15)4-2-5-10(13)16/h2,4-5,11H,3,6-8,15H2,1H3,(H,18,19)
InChIKeyDGJHVTCONWSGCC-UHFFFAOYSA-N
MW294.31 g/mol
LogP0.87
Rot. Bonds5

About 8-amino-4-(4-methoxy-4-oxobutyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid

8-amino-4-(4-methoxy-4-oxobutyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid (PubChem CID 123801752) has the molecular formula C14H18N2O5 and a molecular weight of 294.31 g/mol. Its IUPAC name is 8-amino-4-(4-methoxy-4-oxobutyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid.

Molecular Properties

Compound Name8-amino-4-(4-methoxy-4-oxobutyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
PubChem CID123801752
Molecular FormulaC14H18N2O5
Molecular Weight294.31 g/mol
Exact Mass294.12
IUPAC Name8-amino-4-(4-methoxy-4-oxobutyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
SMILESCOC(=O)CCCN1CC(C(=O)O)Oc2c(N)cccc21
InChIInChI=1S/C14H18N2O5/c1-20-12(17)6-3-7-16-8-11(14(18)19)21-13-9(15)4-2-5-10(13)16/h2,4-5,11H,3,6-8,15H2,1H3,(H,18,19)
InChIKeyDGJHVTCONWSGCC-UHFFFAOYSA-N
XLogP0.87
TPSA102.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-amino-4-(4-methoxy-4-oxobutyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid?
The IUPAC name of 8-amino-4-(4-methoxy-4-oxobutyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid (CID 123801752) is 8-amino-4-(4-methoxy-4-oxobutyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid.
What is the SMILES notation for 8-amino-4-(4-methoxy-4-oxobutyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid?
The canonical SMILES for 8-amino-4-(4-methoxy-4-oxobutyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid is COC(=O)CCCN1CC(C(=O)O)Oc2c(N)cccc21.
What is the InChIKey of 8-amino-4-(4-methoxy-4-oxobutyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid?
The InChIKey is DGJHVTCONWSGCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O5/c1-20-12(17)6-3-7-16-8-11(14(18)19)21-13-9(15)4-2-5-10(13)16/h2,4-5,11H,3,6-8,15H2,1H3,(H,18,19).
What are the key properties of 8-amino-4-(4-methoxy-4-oxobutyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid?
8-amino-4-(4-methoxy-4-oxobutyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid has a molecular weight of 294.31 g/mol, XLogP of 0.87, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-amino-4-(4-methoxy-4-oxobutyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid is sourced from PubChem (CID 123801752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).