methyl 1-benzoyl-4-deuterio-2-prop-2-enylazetidine-2-carboxylate

C15H17NO3 — CID 10635081

IUPACmethyl 1-benzoyl-4-deuterio-2-prop-2-enylazetidine-2-carboxylate
SMILES[2H]C1CC(CC=C)(C(=O)OC)N1C(=O)c1ccccc1
InChIInChI=1S/C15H17NO3/c1-3-9-15(14(18)19-2)10-11-16(15)13(17)12-7-5-4-6-8-12/h3-8H,1,9-11H2,2H3/i11D
InChIKeyZVSJLCONAGWECA-WORMITQPSA-N
MW260.31 g/mol
LogP2.02
Rot. Bonds4

About methyl 1-benzoyl-4-deuterio-2-prop-2-enylazetidine-2-carboxylate

methyl 1-benzoyl-4-deuterio-2-prop-2-enylazetidine-2-carboxylate (PubChem CID 10635081) has the molecular formula C15H17NO3 and a molecular weight of 260.31 g/mol. Its IUPAC name is methyl 1-benzoyl-4-deuterio-2-prop-2-enylazetidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-benzoyl-4-deuterio-2-prop-2-enylazetidine-2-carboxylate
PubChem CID10635081
Molecular FormulaC15H17NO3
Molecular Weight260.31 g/mol
Exact Mass260.13
IUPAC Namemethyl 1-benzoyl-4-deuterio-2-prop-2-enylazetidine-2-carboxylate
SMILES[2H]C1CC(CC=C)(C(=O)OC)N1C(=O)c1ccccc1
InChIInChI=1S/C15H17NO3/c1-3-9-15(14(18)19-2)10-11-16(15)13(17)12-7-5-4-6-8-12/h3-8H,1,9-11H2,2H3/i11D
InChIKeyZVSJLCONAGWECA-WORMITQPSA-N
XLogP2.02
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.31
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-O-benzyl 2-O-methyl 2-prop-2-enylpyrrolidine-1,2-dicarboxylate
CID 10709551
methyl (2R,3S)-1-benzoyl-3-phenyl-2-prop-2-enylaziridine-2-carboxylate
CID 10687229
methyl 2-(2-aminoethyl)-1-benzoylpyrrolidine-2-carboxylate
CID 134859974
methyl 2-benzoyl-4-ethenyl-2-azabicyclo[2.1.1]hexane-1-carboxylate
CID 162695267
methyl (2R)-1-(2-methylpropanoyl)-2-prop-2-enylpyrrolidine-2-carboxylate
CID 155775317
methyl 2-benzoyl-4-methyl-2-azabicyclo[2.1.1]hexane-1-carboxylate
CID 139095289
methyl 2-benzoyl-4-formyl-2-azabicyclo[2.1.1]hexane-1-carboxylate
CID 162695266
dimethyl 1-benzoyl-3,3-dimethylaziridine-2,2-dicarboxylate
CID 166446380
methyl 4-[(3S)-1-benzoyl-3-prop-2-enylpiperidin-3-yl]butanoate
CID 146608044
methyl (4E)-1-benzoyl-2-benzyl-4-ethylidene-5-methyl-3,5-dihydroazepine-2-carboxylate
CID 11326724
prop-2-enyl 1,4-dibenzoyl-2-methylpiperazine-2-carboxylate
CID 89318221
(3S)-1-benzoyl-3-methyl-3-prop-2-enylpiperidin-2-one
CID 53495094

Frequently Asked Questions

What is the IUPAC name of methyl 1-benzoyl-4-deuterio-2-prop-2-enylazetidine-2-carboxylate?
The IUPAC name of methyl 1-benzoyl-4-deuterio-2-prop-2-enylazetidine-2-carboxylate (CID 10635081) is methyl 1-benzoyl-4-deuterio-2-prop-2-enylazetidine-2-carboxylate.
What is the SMILES notation for methyl 1-benzoyl-4-deuterio-2-prop-2-enylazetidine-2-carboxylate?
The canonical SMILES for methyl 1-benzoyl-4-deuterio-2-prop-2-enylazetidine-2-carboxylate is [2H]C1CC(CC=C)(C(=O)OC)N1C(=O)c1ccccc1.
What is the InChIKey of methyl 1-benzoyl-4-deuterio-2-prop-2-enylazetidine-2-carboxylate?
The InChIKey is ZVSJLCONAGWECA-WORMITQPSA-N. The full InChI is InChI=1S/C15H17NO3/c1-3-9-15(14(18)19-2)10-11-16(15)13(17)12-7-5-4-6-8-12/h3-8H,1,9-11H2,2H3/i11D.
What are the key properties of methyl 1-benzoyl-4-deuterio-2-prop-2-enylazetidine-2-carboxylate?
methyl 1-benzoyl-4-deuterio-2-prop-2-enylazetidine-2-carboxylate has a molecular weight of 260.31 g/mol, XLogP of 2.02, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-benzoyl-4-deuterio-2-prop-2-enylazetidine-2-carboxylate is sourced from PubChem (CID 10635081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).