1-[(2S,3S)-1-benzyl-3-phenylaziridin-2-yl]ethanone

C17H17NO — CID 23243955

IUPAC1-[(2S,3S)-1-benzyl-3-phenylaziridin-2-yl]ethanone
SMILESCC(=O)[C@@H]1[C@H](c2ccccc2)N1Cc1ccccc1
InChIInChI=1S/C17H17NO/c1-13(19)16-17(15-10-6-3-7-11-15)18(16)12-14-8-4-2-5-9-14/h2-11,16-17H,12H2,1H3/t16-,17+,18?/m1/s1
InChIKeyHRMMIHNNZZNMDC-DVKDBIPTSA-N
MW251.33 g/mol
LogP3.20
Rot. Bonds4

About 1-[(2S,3S)-1-benzyl-3-phenylaziridin-2-yl]ethanone

1-[(2S,3S)-1-benzyl-3-phenylaziridin-2-yl]ethanone (PubChem CID 23243955) has the molecular formula C17H17NO and a molecular weight of 251.33 g/mol. Its IUPAC name is 1-[(2S,3S)-1-benzyl-3-phenylaziridin-2-yl]ethanone.

Molecular Properties

Compound Name1-[(2S,3S)-1-benzyl-3-phenylaziridin-2-yl]ethanone
PubChem CID23243955
Molecular FormulaC17H17NO
Molecular Weight251.33 g/mol
Exact Mass251.13
IUPAC Name1-[(2S,3S)-1-benzyl-3-phenylaziridin-2-yl]ethanone
SMILESCC(=O)[C@@H]1[C@H](c2ccccc2)N1Cc1ccccc1
InChIInChI=1S/C17H17NO/c1-13(19)16-17(15-10-6-3-7-11-15)18(16)12-14-8-4-2-5-9-14/h2-11,16-17H,12H2,1H3/t16-,17+,18?/m1/s1
InChIKeyHRMMIHNNZZNMDC-DVKDBIPTSA-N
XLogP3.20
TPSA20.08 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methyl (2R,3S)-1-benzyl-3-phenylaziridine-2-carboxylate
CID 23243948
ethyl (2R,3S)-1-benzyl-3-phenylaziridine-2-carboxylate
CID 12064962
[(2R,3R)-1-benzyl-3-phenylaziridin-2-yl]methyl acetate
CID 12030469
1-(1-benzyl-3-phenylazetidin-2-yl)ethanone
CID 86209046
ethyl (2S,3R)-1-benzyl-3-(4-methoxyphenyl)aziridine-2-carboxylate
CID 101067614
(2R,3S)-1-benzyl-3-(4-bromophenyl)-N-phenylaziridine-2-carboxamide
CID 154713687
methyl (2S,3R)-1-benzyl-3-(3-nitrophenyl)aziridine-2-carboxylate
CID 12982646
methyl (2R,3R)-1-benzyl-3-(3-nitrophenyl)aziridine-2-carboxylate
CID 12982647
ethyl (2S,3R)-3-phenyl-1-[(3,4,5-trimethoxyphenyl)methyl]aziridine-2-carboxylate
CID 101426746
(4R)-1,3-dibenzyl-4,5-diphenyl-1,3,2-diazaphospholidin-2-ium 2-oxide
CID 138962724
methyl (2S,3S)-1-(3-methoxy-3-oxopropyl)-3-phenylaziridine-2-carboxylate
CID 23266537
methyl (3R,4S)-1-benzyl-2-oxo-4-phenylazetidine-3-carboxylate
CID 10469773

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3S)-1-benzyl-3-phenylaziridin-2-yl]ethanone?
The IUPAC name of 1-[(2S,3S)-1-benzyl-3-phenylaziridin-2-yl]ethanone (CID 23243955) is 1-[(2S,3S)-1-benzyl-3-phenylaziridin-2-yl]ethanone.
What is the SMILES notation for 1-[(2S,3S)-1-benzyl-3-phenylaziridin-2-yl]ethanone?
The canonical SMILES for 1-[(2S,3S)-1-benzyl-3-phenylaziridin-2-yl]ethanone is CC(=O)[C@@H]1[C@H](c2ccccc2)N1Cc1ccccc1.
What is the InChIKey of 1-[(2S,3S)-1-benzyl-3-phenylaziridin-2-yl]ethanone?
The InChIKey is HRMMIHNNZZNMDC-DVKDBIPTSA-N. The full InChI is InChI=1S/C17H17NO/c1-13(19)16-17(15-10-6-3-7-11-15)18(16)12-14-8-4-2-5-9-14/h2-11,16-17H,12H2,1H3/t16-,17+,18?/m1/s1.
What are the key properties of 1-[(2S,3S)-1-benzyl-3-phenylaziridin-2-yl]ethanone?
1-[(2S,3S)-1-benzyl-3-phenylaziridin-2-yl]ethanone has a molecular weight of 251.33 g/mol, XLogP of 3.20, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,3S)-1-benzyl-3-phenylaziridin-2-yl]ethanone is sourced from PubChem (CID 23243955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).