ethyl 2-[(2R,3R)-1-benzyl-3-(2,6-difluorophenyl)aziridin-2-yl]-2-oxoacetate

C19H17F2NO3 — CID 139234923

IUPACethyl 2-[(2R,3R)-1-benzyl-3-(2,6-difluorophenyl)aziridin-2-yl]-2-oxoacetate
SMILESCCOC(=O)C(=O)[C@H]1[C@@H](c2c(F)cccc2F)N1Cc1ccccc1
InChIInChI=1S/C19H17F2NO3/c1-2-25-19(24)18(23)17-16(15-13(20)9-6-10-14(15)21)22(17)11-12-7-4-3-5-8-12/h3-10,16-17H,2,11H2,1H3/t16-,17-,22?/m1/s1
InChIKeyOBQBIZWKNMQLCZ-SKLUMECTSA-N
MW345.35 g/mol
LogP3.02
Rot. Bonds6

About ethyl 2-[(2R,3R)-1-benzyl-3-(2,6-difluorophenyl)aziridin-2-yl]-2-oxoacetate

ethyl 2-[(2R,3R)-1-benzyl-3-(2,6-difluorophenyl)aziridin-2-yl]-2-oxoacetate (PubChem CID 139234923) has the molecular formula C19H17F2NO3 and a molecular weight of 345.35 g/mol. Its IUPAC name is ethyl 2-[(2R,3R)-1-benzyl-3-(2,6-difluorophenyl)aziridin-2-yl]-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-[(2R,3R)-1-benzyl-3-(2,6-difluorophenyl)aziridin-2-yl]-2-oxoacetate
PubChem CID139234923
Molecular FormulaC19H17F2NO3
Molecular Weight345.35 g/mol
Exact Mass345.12
IUPAC Nameethyl 2-[(2R,3R)-1-benzyl-3-(2,6-difluorophenyl)aziridin-2-yl]-2-oxoacetate
SMILESCCOC(=O)C(=O)[C@H]1[C@@H](c2c(F)cccc2F)N1Cc1ccccc1
InChIInChI=1S/C19H17F2NO3/c1-2-25-19(24)18(23)17-16(15-13(20)9-6-10-14(15)21)22(17)11-12-7-4-3-5-8-12/h3-10,16-17H,2,11H2,1H3/t16-,17-,22?/m1/s1
InChIKeyOBQBIZWKNMQLCZ-SKLUMECTSA-N
XLogP3.02
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.35
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl (2R,3S)-1-benzyl-3-phenylaziridine-2-carboxylate
CID 12064962
(2S,3S)-1-benzyl-3-ethoxycarbonylaziridine-2-carboxylic acid
CID 139695326
diethyl (2R,4S)-1-benzylazetidine-2,4-dicarboxylate
CID 102218591
ethyl (2S,3R)-1-benzyl-3-(4-methoxyphenyl)aziridine-2-carboxylate
CID 101067614
ethyl 3-(2,6-difluorophenyl)-2-oxopropanoate
CID 18370505
methyl (2R,3S)-1-benzyl-3-phenylaziridine-2-carboxylate
CID 23243948
ethyl 4-benzyl-3,5-dimethylpiperazine-1-carboxylate
CID 110393902
1-[(2S,3S)-1-benzyl-3-phenylaziridin-2-yl]ethanone
CID 23243955
ethyl (5S)-1-benzyl-5-(3,4,5-trifluorophenyl)pyrrolidine-2-carboxylate
CID 90809176
diethyl 2-benzyl-2-(2-fluorophenyl)propanedioate
CID 114982602
ethyl 3,4-dibenzoyl-1-benzyl-5-(5-methylthiophen-2-yl)pyrrolidine-2-carboxylate
CID 138377492
methyl (2S,3S)-1-benzyl-3-ethylaziridine-2-carboxylate
CID 11148704

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2R,3R)-1-benzyl-3-(2,6-difluorophenyl)aziridin-2-yl]-2-oxoacetate?
The IUPAC name of ethyl 2-[(2R,3R)-1-benzyl-3-(2,6-difluorophenyl)aziridin-2-yl]-2-oxoacetate (CID 139234923) is ethyl 2-[(2R,3R)-1-benzyl-3-(2,6-difluorophenyl)aziridin-2-yl]-2-oxoacetate.
What is the SMILES notation for ethyl 2-[(2R,3R)-1-benzyl-3-(2,6-difluorophenyl)aziridin-2-yl]-2-oxoacetate?
The canonical SMILES for ethyl 2-[(2R,3R)-1-benzyl-3-(2,6-difluorophenyl)aziridin-2-yl]-2-oxoacetate is CCOC(=O)C(=O)[C@H]1[C@@H](c2c(F)cccc2F)N1Cc1ccccc1.
What is the InChIKey of ethyl 2-[(2R,3R)-1-benzyl-3-(2,6-difluorophenyl)aziridin-2-yl]-2-oxoacetate?
The InChIKey is OBQBIZWKNMQLCZ-SKLUMECTSA-N. The full InChI is InChI=1S/C19H17F2NO3/c1-2-25-19(24)18(23)17-16(15-13(20)9-6-10-14(15)21)22(17)11-12-7-4-3-5-8-12/h3-10,16-17H,2,11H2,1H3/t16-,17-,22?/m1/s1.
What are the key properties of ethyl 2-[(2R,3R)-1-benzyl-3-(2,6-difluorophenyl)aziridin-2-yl]-2-oxoacetate?
ethyl 2-[(2R,3R)-1-benzyl-3-(2,6-difluorophenyl)aziridin-2-yl]-2-oxoacetate has a molecular weight of 345.35 g/mol, XLogP of 3.02, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2R,3R)-1-benzyl-3-(2,6-difluorophenyl)aziridin-2-yl]-2-oxoacetate is sourced from PubChem (CID 139234923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).