4-[3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoyl]morpholine-2-carboxylic acid

C17H20N2O6 — CID 119239827

IUPAC4-[3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoyl]morpholine-2-carboxylic acid
SMILESCC1Oc2ccccc2N(CCC(=O)N2CCOC(C(=O)O)C2)C1=O
InChIInChI=1S/C17H20N2O6/c1-11-16(21)19(12-4-2-3-5-13(12)25-11)7-6-15(20)18-8-9-24-14(10-18)17(22)23/h2-5,11,14H,6-10H2,1H3,(H,22,23)
InChIKeyZZUUCRYWMDOMTC-UHFFFAOYSA-N
MW348.36 g/mol
LogP0.50
Rot. Bonds4

About 4-[3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoyl]morpholine-2-carboxylic acid

4-[3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoyl]morpholine-2-carboxylic acid (PubChem CID 119239827) has the molecular formula C17H20N2O6 and a molecular weight of 348.36 g/mol. Its IUPAC name is 4-[3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoyl]morpholine-2-carboxylic acid.

Molecular Properties

Compound Name4-[3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoyl]morpholine-2-carboxylic acid
PubChem CID119239827
Molecular FormulaC17H20N2O6
Molecular Weight348.36 g/mol
Exact Mass348.13
IUPAC Name4-[3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoyl]morpholine-2-carboxylic acid
SMILESCC1Oc2ccccc2N(CCC(=O)N2CCOC(C(=O)O)C2)C1=O
InChIInChI=1S/C17H20N2O6/c1-11-16(21)19(12-4-2-3-5-13(12)25-11)7-6-15(20)18-8-9-24-14(10-18)17(22)23/h2-5,11,14H,6-10H2,1H3,(H,22,23)
InChIKeyZZUUCRYWMDOMTC-UHFFFAOYSA-N
XLogP0.50
TPSA96.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.36
LogP ≤ 50.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoyl]morpholine-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[3-(azepan-1-yl)-3-oxopropyl]-2-methyl-1,4-benzoxazin-3-one
CID 51264814
(2R)-4-[3-(azepan-1-yl)-3-oxopropyl]-2-methyl-1,4-benzoxazin-3-one
CID 27007130
2-methyl-4-(3-oxo-3-piperazin-1-ylpropyl)-1,4-benzoxazin-3-one;hydrochloride
CID 119402579
4-[3-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-oxopropyl]-2-methyl-1,4-benzoxazin-3-one
CID 119637918
4-[3-(3-aminopiperidin-1-yl)-3-oxopropyl]-2-methyl-1,4-benzoxazin-3-one;hydrochloride
CID 119380222
4-[3-(4-aminopiperidin-1-yl)-3-oxopropyl]-2-methyl-1,4-benzoxazin-3-one;hydrochloride
CID 119375541
2-methyl-4-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-1,4-benzoxazin-3-one
CID 51264777
4-[3-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-oxopropyl]-2-methyl-1,4-benzoxazin-3-one;hydrochloride
CID 120656811
2-[(2S)-4-[2-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]acetyl]morpholin-2-yl]acetic acid
CID 125153960
4-[3-(2,5-dimethylmorpholin-4-yl)-3-oxopropyl]-2-methyl-1,4-benzoxazin-3-one
CID 75807562
(2R)-4-[3-(4-but-3-ynylpiperazin-1-yl)-3-oxopropyl]-2-methyl-1,4-benzoxazin-3-one
CID 52507586
(3aS,7aS)-2-[3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120628841

Frequently Asked Questions

What is the IUPAC name of 4-[3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoyl]morpholine-2-carboxylic acid?
The IUPAC name of 4-[3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoyl]morpholine-2-carboxylic acid (CID 119239827) is 4-[3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoyl]morpholine-2-carboxylic acid.
What is the SMILES notation for 4-[3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoyl]morpholine-2-carboxylic acid?
The canonical SMILES for 4-[3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoyl]morpholine-2-carboxylic acid is CC1Oc2ccccc2N(CCC(=O)N2CCOC(C(=O)O)C2)C1=O.
What is the InChIKey of 4-[3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoyl]morpholine-2-carboxylic acid?
The InChIKey is ZZUUCRYWMDOMTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O6/c1-11-16(21)19(12-4-2-3-5-13(12)25-11)7-6-15(20)18-8-9-24-14(10-18)17(22)23/h2-5,11,14H,6-10H2,1H3,(H,22,23).
What are the key properties of 4-[3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoyl]morpholine-2-carboxylic acid?
4-[3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoyl]morpholine-2-carboxylic acid has a molecular weight of 348.36 g/mol, XLogP of 0.50, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoyl]morpholine-2-carboxylic acid is sourced from PubChem (CID 119239827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).