[(2R,3R)-1-benzyl-3-phenylaziridin-2-yl]methyl acetate

C18H19NO2 — CID 12030469

IUPAC[(2R,3R)-1-benzyl-3-phenylaziridin-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1[C@@H](c2ccccc2)N1Cc1ccccc1
InChIInChI=1S/C18H19NO2/c1-14(20)21-13-17-18(16-10-6-3-7-11-16)19(17)12-15-8-4-2-5-9-15/h2-11,17-18H,12-13H2,1H3/t17-,18+,19?/m0/s1
InChIKeySTUYGUAKZCMKIB-PAMZHZACSA-N
MW281.36 g/mol
LogP3.18
Rot. Bonds5

About [(2R,3R)-1-benzyl-3-phenylaziridin-2-yl]methyl acetate

[(2R,3R)-1-benzyl-3-phenylaziridin-2-yl]methyl acetate (PubChem CID 12030469) has the molecular formula C18H19NO2 and a molecular weight of 281.36 g/mol. Its IUPAC name is [(2R,3R)-1-benzyl-3-phenylaziridin-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R)-1-benzyl-3-phenylaziridin-2-yl]methyl acetate
PubChem CID12030469
Molecular FormulaC18H19NO2
Molecular Weight281.36 g/mol
Exact Mass281.14
IUPAC Name[(2R,3R)-1-benzyl-3-phenylaziridin-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1[C@@H](c2ccccc2)N1Cc1ccccc1
InChIInChI=1S/C18H19NO2/c1-14(20)21-13-17-18(16-10-6-3-7-11-16)19(17)12-15-8-4-2-5-9-15/h2-11,17-18H,12-13H2,1H3/t17-,18+,19?/m0/s1
InChIKeySTUYGUAKZCMKIB-PAMZHZACSA-N
XLogP3.18
TPSA29.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 53.18
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

[(2R,3S)-1-benzyl-3-(hydroxymethyl)aziridin-2-yl]methyl acetate
CID 12030471
1-[(2S,3S)-1-benzyl-3-phenylaziridin-2-yl]ethanone
CID 23243955
methyl (2R,3S)-1-benzyl-3-phenylaziridine-2-carboxylate
CID 23243948
ethyl (2R,3S)-1-benzyl-3-phenylaziridine-2-carboxylate
CID 12064962
(1-benzyl-3-methylaziridin-2-yl)methyl 2-methylprop-2-enoate
CID 59256264
[(2R,3S,4R,5S)-4-acetyloxy-1-benzyl-5-methyl-3-phenylmethoxypiperidin-2-yl]methyl acetate
CID 71260900
benzyl acetate
CID 8785
methyl (2E)-2-[(5R,6S)-5-acetyloxy-6-(acetyloxymethyl)-1-benzylpiperidin-2-ylidene]acetate
CID 10714503
[(3R,6R)-3-acetyloxy-1-benzyl-3,6-dihydro-2H-pyridin-6-yl]methyl acetate
CID 102494427
ethyl (2S,3R)-1-benzyl-3-(4-methoxyphenyl)aziridine-2-carboxylate
CID 101067614
benzyl 2-[2-(acetyloxymethyl)-4-oxo-3-propan-2-ylazetidin-1-yl]-2-chloroacetate
CID 19993914
[(3S,6S)-4-benzyl-6-ethenylmorpholin-3-yl]methyl acetate
CID 14967218

Frequently Asked Questions

What is the IUPAC name of [(2R,3R)-1-benzyl-3-phenylaziridin-2-yl]methyl acetate?
The IUPAC name of [(2R,3R)-1-benzyl-3-phenylaziridin-2-yl]methyl acetate (CID 12030469) is [(2R,3R)-1-benzyl-3-phenylaziridin-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R)-1-benzyl-3-phenylaziridin-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R)-1-benzyl-3-phenylaziridin-2-yl]methyl acetate is CC(=O)OC[C@H]1[C@@H](c2ccccc2)N1Cc1ccccc1.
What is the InChIKey of [(2R,3R)-1-benzyl-3-phenylaziridin-2-yl]methyl acetate?
The InChIKey is STUYGUAKZCMKIB-PAMZHZACSA-N. The full InChI is InChI=1S/C18H19NO2/c1-14(20)21-13-17-18(16-10-6-3-7-11-16)19(17)12-15-8-4-2-5-9-15/h2-11,17-18H,12-13H2,1H3/t17-,18+,19?/m0/s1.
What are the key properties of [(2R,3R)-1-benzyl-3-phenylaziridin-2-yl]methyl acetate?
[(2R,3R)-1-benzyl-3-phenylaziridin-2-yl]methyl acetate has a molecular weight of 281.36 g/mol, XLogP of 3.18, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R)-1-benzyl-3-phenylaziridin-2-yl]methyl acetate is sourced from PubChem (CID 12030469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).