methyl (2R,3S)-1-benzoyl-3-phenyl-2-prop-2-enylaziridine-2-carboxylate

C20H19NO3 — CID 10687229

IUPACmethyl (2R,3S)-1-benzoyl-3-phenyl-2-prop-2-enylaziridine-2-carboxylate
SMILESC=CC[C@]1(C(=O)OC)[C@H](c2ccccc2)N1C(=O)c1ccccc1
InChIInChI=1S/C20H19NO3/c1-3-14-20(19(23)24-2)17(15-10-6-4-7-11-15)21(20)18(22)16-12-8-5-9-13-16/h3-13,17H,1,14H2,2H3/t17-,20+,21?/m0/s1
InChIKeyGNAKSIXJRMHEML-DVUUQMMQSA-N
MW321.38 g/mol
LogP3.37
Rot. Bonds5

About methyl (2R,3S)-1-benzoyl-3-phenyl-2-prop-2-enylaziridine-2-carboxylate

methyl (2R,3S)-1-benzoyl-3-phenyl-2-prop-2-enylaziridine-2-carboxylate (PubChem CID 10687229) has the molecular formula C20H19NO3 and a molecular weight of 321.38 g/mol. Its IUPAC name is methyl (2R,3S)-1-benzoyl-3-phenyl-2-prop-2-enylaziridine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R,3S)-1-benzoyl-3-phenyl-2-prop-2-enylaziridine-2-carboxylate
PubChem CID10687229
Molecular FormulaC20H19NO3
Molecular Weight321.38 g/mol
Exact Mass321.14
IUPAC Namemethyl (2R,3S)-1-benzoyl-3-phenyl-2-prop-2-enylaziridine-2-carboxylate
SMILESC=CC[C@]1(C(=O)OC)[C@H](c2ccccc2)N1C(=O)c1ccccc1
InChIInChI=1S/C20H19NO3/c1-3-14-20(19(23)24-2)17(15-10-6-4-7-11-15)21(20)18(22)16-12-8-5-9-13-16/h3-13,17H,1,14H2,2H3/t17-,20+,21?/m0/s1
InChIKeyGNAKSIXJRMHEML-DVUUQMMQSA-N
XLogP3.37
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 1-benzoyl-4-deuterio-2-prop-2-enylazetidine-2-carboxylate
CID 10635081
methyl (1R,4S)-7-benzoyl-3-methylidene-7-azabicyclo[2.2.1]heptane-1-carboxylate
CID 10635822
dimethyl 1-benzoyl-3,3-dimethylaziridine-2,2-dicarboxylate
CID 166446380
(3S,4S)-3-benzoyl-1-tert-butyl-4-(4-methoxyphenyl)-3-prop-2-enylazetidin-2-one
CID 164667919
methyl 8-benzoyl-3-phenyl-8-azabicyclo[3.2.1]octane-1-carboxylate
CID 15758871
methyl (2R,3R)-1-benzyl-3-methyl-5-oxo-2-phenylpyrrolidine-3-carboxylate
CID 15314820
3-O-methyl 5-O-prop-2-enyl 2,6-dimethyl-4-phenyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 10520258
methyl 2-benzoyl-4-ethenyl-2-azabicyclo[2.1.1]hexane-1-carboxylate
CID 162695267
methyl (1R,2S,3R,4S)-2-ethenyl-1-hydroxy-3-methyl-4-phenylcyclopentane-1-carboxylate
CID 86276435
cis-methyl (1R,2R)-1-benzamido-2-ethenylcyclopropane-1-carboxylate
CID 102145889
methyl (1R,3R,4S)-7-benzoyl-3-ethyl-7-azabicyclo[2.2.1]heptane-1-carboxylate
CID 10913171
(3-hydroxy-2,2-dimethylaziridin-1-yl)-phenylmethanone
CID 151500520

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3S)-1-benzoyl-3-phenyl-2-prop-2-enylaziridine-2-carboxylate?
The IUPAC name of methyl (2R,3S)-1-benzoyl-3-phenyl-2-prop-2-enylaziridine-2-carboxylate (CID 10687229) is methyl (2R,3S)-1-benzoyl-3-phenyl-2-prop-2-enylaziridine-2-carboxylate.
What is the SMILES notation for methyl (2R,3S)-1-benzoyl-3-phenyl-2-prop-2-enylaziridine-2-carboxylate?
The canonical SMILES for methyl (2R,3S)-1-benzoyl-3-phenyl-2-prop-2-enylaziridine-2-carboxylate is C=CC[C@]1(C(=O)OC)[C@H](c2ccccc2)N1C(=O)c1ccccc1.
What is the InChIKey of methyl (2R,3S)-1-benzoyl-3-phenyl-2-prop-2-enylaziridine-2-carboxylate?
The InChIKey is GNAKSIXJRMHEML-DVUUQMMQSA-N. The full InChI is InChI=1S/C20H19NO3/c1-3-14-20(19(23)24-2)17(15-10-6-4-7-11-15)21(20)18(22)16-12-8-5-9-13-16/h3-13,17H,1,14H2,2H3/t17-,20+,21?/m0/s1.
What are the key properties of methyl (2R,3S)-1-benzoyl-3-phenyl-2-prop-2-enylaziridine-2-carboxylate?
methyl (2R,3S)-1-benzoyl-3-phenyl-2-prop-2-enylaziridine-2-carboxylate has a molecular weight of 321.38 g/mol, XLogP of 3.37, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3S)-1-benzoyl-3-phenyl-2-prop-2-enylaziridine-2-carboxylate is sourced from PubChem (CID 10687229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).