ethyl 1-(2-methyl-3-oxo-4H-1,4-benzoxazine-2-carbonyl)piperidine-2-carboxylate

C18H22N2O5 — CID 75795787

IUPACethyl 1-(2-methyl-3-oxo-4H-1,4-benzoxazine-2-carbonyl)piperidine-2-carboxylate
SMILESCCOC(=O)C1CCCCN1C(=O)C1(C)Oc2ccccc2NC1=O
InChIInChI=1S/C18H22N2O5/c1-3-24-15(21)13-9-6-7-11-20(13)17(23)18(2)16(22)19-12-8-4-5-10-14(12)25-18/h4-5,8,10,13H,3,6-7,9,11H2,1-2H3,(H,19,22)
InChIKeyVFRYDMBEMBDRMC-UHFFFAOYSA-N
MW346.38 g/mol
LogP1.72
Rot. Bonds3

About ethyl 1-(2-methyl-3-oxo-4H-1,4-benzoxazine-2-carbonyl)piperidine-2-carboxylate

ethyl 1-(2-methyl-3-oxo-4H-1,4-benzoxazine-2-carbonyl)piperidine-2-carboxylate (PubChem CID 75795787) has the molecular formula C18H22N2O5 and a molecular weight of 346.38 g/mol. Its IUPAC name is ethyl 1-(2-methyl-3-oxo-4H-1,4-benzoxazine-2-carbonyl)piperidine-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-(2-methyl-3-oxo-4H-1,4-benzoxazine-2-carbonyl)piperidine-2-carboxylate
PubChem CID75795787
Molecular FormulaC18H22N2O5
Molecular Weight346.38 g/mol
Exact Mass346.15
IUPAC Nameethyl 1-(2-methyl-3-oxo-4H-1,4-benzoxazine-2-carbonyl)piperidine-2-carboxylate
SMILESCCOC(=O)C1CCCCN1C(=O)C1(C)Oc2ccccc2NC1=O
InChIInChI=1S/C18H22N2O5/c1-3-24-15(21)13-9-6-7-11-20(13)17(23)18(2)16(22)19-12-8-4-5-10-14(12)25-18/h4-5,8,10,13H,3,6-7,9,11H2,1-2H3,(H,19,22)
InChIKeyVFRYDMBEMBDRMC-UHFFFAOYSA-N
XLogP1.72
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.38
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze ethyl 1-(2-methyl-3-oxo-4H-1,4-benzoxazine-2-carbonyl)piperidine-2-carboxylate 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

ethyl (2S)-1-[(2R)-7-amino-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carbonyl]pyrrolidine-2-carboxylate
CID 102073088
ethyl (2S)-1-(2-chlorobenzoyl)pyrrolidine-2-carboxylate
CID 71431618
ethyl 1-[1-(aminomethyl)cyclobutanecarbonyl]piperidine-2-carboxylate
CID 115448178
ethyl (2S)-1-[2-(1,2,3,4-tetrahydronaphthalen-2-yl)acetyl]pyrrolidine-2-carboxylate
CID 57027545
ethyl 1-(3-phenylprop-2-ynoyl)piperidine-2-carboxylate
CID 79490156
ethyl 1-[4-(aminomethyl)oxane-4-carbonyl]piperidine-2-carboxylate
CID 115439298
ethyl 1-(1-aminocyclohexanecarbonyl)piperidine-2-carboxylate
CID 60952886
(2S)-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carbohydrazide
CID 7091030
ethyl 1-(2-cyclopentylacetyl)pyrrolidine-2-carboxylate
CID 55005769
ethyl 1-(thiophene-2-carbonyl)piperidine-2-carboxylate
CID 60724197
ethyl 1-(4-aminobenzoyl)piperidine-2-carboxylate
CID 43648283
ethyl 1-(bicyclo[4.2.0]octa-1,3,5-triene-7-carbonyl)pyrrolidine-2-carboxylate
CID 66396737

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(2-methyl-3-oxo-4H-1,4-benzoxazine-2-carbonyl)piperidine-2-carboxylate?
The IUPAC name of ethyl 1-(2-methyl-3-oxo-4H-1,4-benzoxazine-2-carbonyl)piperidine-2-carboxylate (CID 75795787) is ethyl 1-(2-methyl-3-oxo-4H-1,4-benzoxazine-2-carbonyl)piperidine-2-carboxylate.
What is the SMILES notation for ethyl 1-(2-methyl-3-oxo-4H-1,4-benzoxazine-2-carbonyl)piperidine-2-carboxylate?
The canonical SMILES for ethyl 1-(2-methyl-3-oxo-4H-1,4-benzoxazine-2-carbonyl)piperidine-2-carboxylate is CCOC(=O)C1CCCCN1C(=O)C1(C)Oc2ccccc2NC1=O.
What is the InChIKey of ethyl 1-(2-methyl-3-oxo-4H-1,4-benzoxazine-2-carbonyl)piperidine-2-carboxylate?
The InChIKey is VFRYDMBEMBDRMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O5/c1-3-24-15(21)13-9-6-7-11-20(13)17(23)18(2)16(22)19-12-8-4-5-10-14(12)25-18/h4-5,8,10,13H,3,6-7,9,11H2,1-2H3,(H,19,22).
What are the key properties of ethyl 1-(2-methyl-3-oxo-4H-1,4-benzoxazine-2-carbonyl)piperidine-2-carboxylate?
ethyl 1-(2-methyl-3-oxo-4H-1,4-benzoxazine-2-carbonyl)piperidine-2-carboxylate has a molecular weight of 346.38 g/mol, XLogP of 1.72, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(2-methyl-3-oxo-4H-1,4-benzoxazine-2-carbonyl)piperidine-2-carboxylate is sourced from PubChem (CID 75795787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).