ethyl 1-benzyl-2-fluoro-3-methyl-3-phenylaziridine-2-carboxylate

C19H20FNO2 — CID 135062263

IUPACethyl 1-benzyl-2-fluoro-3-methyl-3-phenylaziridine-2-carboxylate
SMILESCCOC(=O)C1(F)N(Cc2ccccc2)C1(C)c1ccccc1
InChIInChI=1S/C19H20FNO2/c1-3-23-17(22)19(20)18(2,16-12-8-5-9-13-16)21(19)14-15-10-6-4-7-11-15/h4-13H,3,14H2,1-2H3
InChIKeyODNSEORNNXZGTJ-UHFFFAOYSA-N
MW313.37 g/mol
LogP3.65
Rot. Bonds5

About ethyl 1-benzyl-2-fluoro-3-methyl-3-phenylaziridine-2-carboxylate

ethyl 1-benzyl-2-fluoro-3-methyl-3-phenylaziridine-2-carboxylate (PubChem CID 135062263) has the molecular formula C19H20FNO2 and a molecular weight of 313.37 g/mol. Its IUPAC name is ethyl 1-benzyl-2-fluoro-3-methyl-3-phenylaziridine-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-benzyl-2-fluoro-3-methyl-3-phenylaziridine-2-carboxylate
PubChem CID135062263
Molecular FormulaC19H20FNO2
Molecular Weight313.37 g/mol
Exact Mass313.15
IUPAC Nameethyl 1-benzyl-2-fluoro-3-methyl-3-phenylaziridine-2-carboxylate
SMILESCCOC(=O)C1(F)N(Cc2ccccc2)C1(C)c1ccccc1
InChIInChI=1S/C19H20FNO2/c1-3-23-17(22)19(20)18(2,16-12-8-5-9-13-16)21(19)14-15-10-6-4-7-11-15/h4-13H,3,14H2,1-2H3
InChIKeyODNSEORNNXZGTJ-UHFFFAOYSA-N
XLogP3.65
TPSA29.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.37
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Methyl N,N-dibenzyl-L-phenylalaninate
CID 15297227
(1,1-Dimethylpiperidin-1-ium-4-yl) 2-(4,4-difluoropiperidin-1-yl)-2-phenylpropanoate
CID 24988643
Methyl 1-tritylaziridine-2-carboxylate
CID 291744
Ethyl 1-[2-(trifluoromethyl)benzyl]-2-piperidinecarboxylate
CID 3246748
(1,1-Dimethylpiperidin-1-ium-4-yl) 2-(dipropylamino)-2-phenylpropanoate
CID 57391772
(1,1-Dimethylpiperidin-1-ium-4-yl) 2-(dimethylamino)-2-phenylpropanoate
CID 57393500
methyl (2S)-2-(dibenzylamino)-3-(4-methylphenyl)propanoate
CID 168274365
Ethyl 1-(4-biphenylylmethyl)-2-piperidinecarboxylate
CID 2838651
Ethyl-piperidyl-diphenylacetate
CID 226492
(S)-Methyl 1-tritylaziridine-2-carboxylate
CID 11142453
Methyl 1-benzyl-3-phenylaziridine-2-carboxylate
CID 15749601
4-Piperidinol, 1-benzyl-2,2,6,6-tetramethyl-, hydrocinnamate
CID 64838

Frequently Asked Questions

What is the IUPAC name of ethyl 1-benzyl-2-fluoro-3-methyl-3-phenylaziridine-2-carboxylate?
The IUPAC name of ethyl 1-benzyl-2-fluoro-3-methyl-3-phenylaziridine-2-carboxylate (CID 135062263) is ethyl 1-benzyl-2-fluoro-3-methyl-3-phenylaziridine-2-carboxylate.
What is the SMILES notation for ethyl 1-benzyl-2-fluoro-3-methyl-3-phenylaziridine-2-carboxylate?
The canonical SMILES for ethyl 1-benzyl-2-fluoro-3-methyl-3-phenylaziridine-2-carboxylate is CCOC(=O)C1(F)N(Cc2ccccc2)C1(C)c1ccccc1.
What is the InChIKey of ethyl 1-benzyl-2-fluoro-3-methyl-3-phenylaziridine-2-carboxylate?
The InChIKey is ODNSEORNNXZGTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20FNO2/c1-3-23-17(22)19(20)18(2,16-12-8-5-9-13-16)21(19)14-15-10-6-4-7-11-15/h4-13H,3,14H2,1-2H3.
What are the key properties of ethyl 1-benzyl-2-fluoro-3-methyl-3-phenylaziridine-2-carboxylate?
ethyl 1-benzyl-2-fluoro-3-methyl-3-phenylaziridine-2-carboxylate has a molecular weight of 313.37 g/mol, XLogP of 3.65, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-benzyl-2-fluoro-3-methyl-3-phenylaziridine-2-carboxylate is sourced from PubChem (CID 135062263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).