methyl 2-[(2,2-dimethyl-3-morpholin-4-yl-3-oxopropanoyl)amino]benzoate

C17H22N2O5 — CID 108959939

IUPACmethyl 2-[(2,2-dimethyl-3-morpholin-4-yl-3-oxopropanoyl)amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)C(C)(C)C(=O)N1CCOCC1
InChIInChI=1S/C17H22N2O5/c1-17(2,16(22)19-8-10-24-11-9-19)15(21)18-13-7-5-4-6-12(13)14(20)23-3/h4-7H,8-11H2,1-3H3,(H,18,21)
InChIKeyIXNQBXICQBSLAP-UHFFFAOYSA-N
MW334.37 g/mol
LogP1.30
Rot. Bonds4

About methyl 2-[(2,2-dimethyl-3-morpholin-4-yl-3-oxopropanoyl)amino]benzoate

methyl 2-[(2,2-dimethyl-3-morpholin-4-yl-3-oxopropanoyl)amino]benzoate (PubChem CID 108959939) has the molecular formula C17H22N2O5 and a molecular weight of 334.37 g/mol. Its IUPAC name is methyl 2-[(2,2-dimethyl-3-morpholin-4-yl-3-oxopropanoyl)amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[(2,2-dimethyl-3-morpholin-4-yl-3-oxopropanoyl)amino]benzoate
PubChem CID108959939
Molecular FormulaC17H22N2O5
Molecular Weight334.37 g/mol
Exact Mass334.15
IUPAC Namemethyl 2-[(2,2-dimethyl-3-morpholin-4-yl-3-oxopropanoyl)amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)C(C)(C)C(=O)N1CCOCC1
InChIInChI=1S/C17H22N2O5/c1-17(2,16(22)19-8-10-24-11-9-19)15(21)18-13-7-5-4-6-12(13)14(20)23-3/h4-7H,8-11H2,1-3H3,(H,18,21)
InChIKeyIXNQBXICQBSLAP-UHFFFAOYSA-N
XLogP1.30
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.37
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[(2-morpholin-4-yl-2-oxoethyl)amino]benzoate
CID 37471919
methyl 2-(2,2-dimethylpropanoylamino)benzoate
CID 546733
ethyl 2-[[3-(4-ethylpiperazin-1-yl)-2,2-dimethyl-3-oxopropanoyl]amino]benzoate
CID 108961005
methyl 2-(2,2-dichloropropanoylamino)benzoate
CID 10660048
methyl N-[2-(morpholine-4-carbonyl)phenyl]carbamate
CID 740590
methyl 2-[[2,2-dimethyl-3-oxo-3-(propan-2-ylamino)propanoyl]amino]benzoate
CID 108957317
methyl 2-[[(3S)-3-morpholin-4-ylpiperidine-1-carbonyl]amino]benzoate
CID 31015711
methyl 2-[[4-(2-morpholin-4-ylacetyl)piperazine-1-carbonyl]amino]benzoate
CID 55536184
ethyl 2-[[3-(4-formylpiperazin-1-yl)-2,2-dimethyl-3-oxopropanoyl]amino]benzoate
CID 108961167
methyl 2-[[3-(4-methoxycarbonylanilino)-2,2-dimethyl-3-oxopropanoyl]amino]benzoate
CID 108969825
2,2-dimethyl-3-(3-methylpiperidin-1-yl)-N-(2-morpholin-4-ylphenyl)-3-oxopropanamide
CID 108966794
N-(4-chloro-2-methylphenyl)-2,2-dimethyl-3-morpholin-4-yl-3-oxopropanamide
CID 108959913

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2,2-dimethyl-3-morpholin-4-yl-3-oxopropanoyl)amino]benzoate?
The IUPAC name of methyl 2-[(2,2-dimethyl-3-morpholin-4-yl-3-oxopropanoyl)amino]benzoate (CID 108959939) is methyl 2-[(2,2-dimethyl-3-morpholin-4-yl-3-oxopropanoyl)amino]benzoate.
What is the SMILES notation for methyl 2-[(2,2-dimethyl-3-morpholin-4-yl-3-oxopropanoyl)amino]benzoate?
The canonical SMILES for methyl 2-[(2,2-dimethyl-3-morpholin-4-yl-3-oxopropanoyl)amino]benzoate is COC(=O)c1ccccc1NC(=O)C(C)(C)C(=O)N1CCOCC1.
What is the InChIKey of methyl 2-[(2,2-dimethyl-3-morpholin-4-yl-3-oxopropanoyl)amino]benzoate?
The InChIKey is IXNQBXICQBSLAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O5/c1-17(2,16(22)19-8-10-24-11-9-19)15(21)18-13-7-5-4-6-12(13)14(20)23-3/h4-7H,8-11H2,1-3H3,(H,18,21).
What are the key properties of methyl 2-[(2,2-dimethyl-3-morpholin-4-yl-3-oxopropanoyl)amino]benzoate?
methyl 2-[(2,2-dimethyl-3-morpholin-4-yl-3-oxopropanoyl)amino]benzoate has a molecular weight of 334.37 g/mol, XLogP of 1.30, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2,2-dimethyl-3-morpholin-4-yl-3-oxopropanoyl)amino]benzoate is sourced from PubChem (CID 108959939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).