methyl (2R,3S)-1-benzyl-3-phenylaziridine-2-carboxylate

C17H17NO2 — CID 23243948

IUPACmethyl (2R,3S)-1-benzyl-3-phenylaziridine-2-carboxylate
SMILESCOC(=O)[C@H]1[C@H](c2ccccc2)N1Cc1ccccc1
InChIInChI=1S/C17H17NO2/c1-20-17(19)16-15(14-10-6-3-7-11-14)18(16)12-13-8-4-2-5-9-13/h2-11,15-16H,12H2,1H3/t15-,16+,18?/m0/s1
InChIKeyCWIVVRPOHJFJTG-SWQDIRLTSA-N
MW267.33 g/mol
LogP2.79
Rot. Bonds4

About methyl (2R,3S)-1-benzyl-3-phenylaziridine-2-carboxylate

methyl (2R,3S)-1-benzyl-3-phenylaziridine-2-carboxylate (PubChem CID 23243948) has the molecular formula C17H17NO2 and a molecular weight of 267.33 g/mol. Its IUPAC name is methyl (2R,3S)-1-benzyl-3-phenylaziridine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R,3S)-1-benzyl-3-phenylaziridine-2-carboxylate
PubChem CID23243948
Molecular FormulaC17H17NO2
Molecular Weight267.33 g/mol
Exact Mass267.13
IUPAC Namemethyl (2R,3S)-1-benzyl-3-phenylaziridine-2-carboxylate
SMILESCOC(=O)[C@H]1[C@H](c2ccccc2)N1Cc1ccccc1
InChIInChI=1S/C17H17NO2/c1-20-17(19)16-15(14-10-6-3-7-11-14)18(16)12-13-8-4-2-5-9-13/h2-11,15-16H,12H2,1H3/t15-,16+,18?/m0/s1
InChIKeyCWIVVRPOHJFJTG-SWQDIRLTSA-N
XLogP2.79
TPSA29.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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
1-[(2S,3S)-1-benzyl-3-phenylaziridin-2-yl]ethanone
CID 23243955
methyl (2R,3R)-1-benzyl-3-(3-nitrophenyl)aziridine-2-carboxylate
CID 12982647
methyl (2S,3R)-1-benzyl-3-(3-nitrophenyl)aziridine-2-carboxylate
CID 12982646
methyl (2S,3S)-1-(3-methoxy-3-oxopropyl)-3-phenylaziridine-2-carboxylate
CID 23266537
ethyl (2S,3R)-1-benzyl-3-(4-methoxyphenyl)aziridine-2-carboxylate
CID 101067614
methyl (2S,3S)-1-benzyl-3-ethylaziridine-2-carboxylate
CID 11148704
methyl (2S,3S)-1-methyl-3-phenylaziridine-2-carboxylate
CID 101194105
methyl (2S,3S)-1-benzyl-3-(trifluoromethyl)aziridine-2-carboxylate
CID 15487669
methyl (3R,4S)-1-benzyl-2-oxo-4-phenylazetidine-3-carboxylate
CID 10469773
ethyl (2S,3R)-3-phenyl-1-[(3,4,5-trimethoxyphenyl)methyl]aziridine-2-carboxylate
CID 101426746
dimethyl (2S,4R)-1-benzylazetidine-2,4-dicarboxylate
CID 14654381

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3S)-1-benzyl-3-phenylaziridine-2-carboxylate?
The IUPAC name of methyl (2R,3S)-1-benzyl-3-phenylaziridine-2-carboxylate (CID 23243948) is methyl (2R,3S)-1-benzyl-3-phenylaziridine-2-carboxylate.
What is the SMILES notation for methyl (2R,3S)-1-benzyl-3-phenylaziridine-2-carboxylate?
The canonical SMILES for methyl (2R,3S)-1-benzyl-3-phenylaziridine-2-carboxylate is COC(=O)[C@H]1[C@H](c2ccccc2)N1Cc1ccccc1.
What is the InChIKey of methyl (2R,3S)-1-benzyl-3-phenylaziridine-2-carboxylate?
The InChIKey is CWIVVRPOHJFJTG-SWQDIRLTSA-N. The full InChI is InChI=1S/C17H17NO2/c1-20-17(19)16-15(14-10-6-3-7-11-14)18(16)12-13-8-4-2-5-9-13/h2-11,15-16H,12H2,1H3/t15-,16+,18?/m0/s1.
What are the key properties of methyl (2R,3S)-1-benzyl-3-phenylaziridine-2-carboxylate?
methyl (2R,3S)-1-benzyl-3-phenylaziridine-2-carboxylate has a molecular weight of 267.33 g/mol, XLogP of 2.79, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3S)-1-benzyl-3-phenylaziridine-2-carboxylate is sourced from PubChem (CID 23243948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).