dimethyl 1-benzoyl-3,3-dimethylaziridine-2,2-dicarboxylate

C15H17NO5 — CID 166446380

IUPACdimethyl 1-benzoyl-3,3-dimethylaziridine-2,2-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)N(C(=O)c2ccccc2)C1(C)C
InChIInChI=1S/C15H17NO5/c1-14(2)15(12(18)20-3,13(19)21-4)16(14)11(17)10-8-6-5-7-9-10/h5-9H,1-4H3
InChIKeyMOYQLLXWBNEBTM-UHFFFAOYSA-N
MW291.30 g/mol
LogP1.01
Rot. Bonds3

About dimethyl 1-benzoyl-3,3-dimethylaziridine-2,2-dicarboxylate

dimethyl 1-benzoyl-3,3-dimethylaziridine-2,2-dicarboxylate (PubChem CID 166446380) has the molecular formula C15H17NO5 and a molecular weight of 291.30 g/mol. Its IUPAC name is dimethyl 1-benzoyl-3,3-dimethylaziridine-2,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-benzoyl-3,3-dimethylaziridine-2,2-dicarboxylate
PubChem CID166446380
Molecular FormulaC15H17NO5
Molecular Weight291.30 g/mol
Exact Mass291.11
IUPAC Namedimethyl 1-benzoyl-3,3-dimethylaziridine-2,2-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)N(C(=O)c2ccccc2)C1(C)C
InChIInChI=1S/C15H17NO5/c1-14(2)15(12(18)20-3,13(19)21-4)16(14)11(17)10-8-6-5-7-9-10/h5-9H,1-4H3
InChIKeyMOYQLLXWBNEBTM-UHFFFAOYSA-N
XLogP1.01
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.30
LogP ≤ 51.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl (4R,5R)-3-benzoyl-4-fluoro-2,2,5-trimethyl-1,3-oxazolidine-4-carboxylate
CID 11277841
methyl 2-benzoyl-4-methyl-2-azabicyclo[2.1.1]hexane-1-carboxylate
CID 139095289
3-methoxy-2-methyl-3-phenylprop-2-enoic acid
CID 57324055
methyl (4R,5R)-1-benzoyl-2,4,5-trimethyl-4H-imidazole-5-carboxylate
CID 15885775
methyl benzoate azide
CID 161139797
methyl 2-benzoyloxirane-2-carboxylate
CID 14685242
methyl 2-benzoyl-4-ethenyl-2-azabicyclo[2.1.1]hexane-1-carboxylate
CID 162695267
(1-benzoyl-2,2,6,6-tetramethylpiperidin-4-yl) propanoate
CID 139992173
3-methoxy-2,3-diphenylprop-2-enoic acid
CID 69030930
methyl (4S,5R)-3-benzoyl-2,2,5-trimethyl-1,3-oxazolidine-4-carboxylate
CID 11346457
methyl (2R,3S)-1-benzoyl-3-phenyl-2-prop-2-enylaziridine-2-carboxylate
CID 10687229
1,2,2,6,6-pentamethylpiperidine;phenyl-(2,2,6,6-tetramethylpiperidin-1-yl)methanone
CID 159951364

Frequently Asked Questions

What is the IUPAC name of dimethyl 1-benzoyl-3,3-dimethylaziridine-2,2-dicarboxylate?
The IUPAC name of dimethyl 1-benzoyl-3,3-dimethylaziridine-2,2-dicarboxylate (CID 166446380) is dimethyl 1-benzoyl-3,3-dimethylaziridine-2,2-dicarboxylate.
What is the SMILES notation for dimethyl 1-benzoyl-3,3-dimethylaziridine-2,2-dicarboxylate?
The canonical SMILES for dimethyl 1-benzoyl-3,3-dimethylaziridine-2,2-dicarboxylate is COC(=O)C1(C(=O)OC)N(C(=O)c2ccccc2)C1(C)C.
What is the InChIKey of dimethyl 1-benzoyl-3,3-dimethylaziridine-2,2-dicarboxylate?
The InChIKey is MOYQLLXWBNEBTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO5/c1-14(2)15(12(18)20-3,13(19)21-4)16(14)11(17)10-8-6-5-7-9-10/h5-9H,1-4H3.
What are the key properties of dimethyl 1-benzoyl-3,3-dimethylaziridine-2,2-dicarboxylate?
dimethyl 1-benzoyl-3,3-dimethylaziridine-2,2-dicarboxylate has a molecular weight of 291.30 g/mol, XLogP of 1.01, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-benzoyl-3,3-dimethylaziridine-2,2-dicarboxylate is sourced from PubChem (CID 166446380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).