[(2R,3S)-1-benzyl-3-(hydroxymethyl)aziridin-2-yl]methyl acetate

C13H17NO3 — CID 12030471

IUPAC[(2R,3S)-1-benzyl-3-(hydroxymethyl)aziridin-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1[C@@H](CO)N1Cc1ccccc1
InChIInChI=1S/C13H17NO3/c1-10(16)17-9-13-12(8-15)14(13)7-11-5-3-2-4-6-11/h2-6,12-13,15H,7-9H2,1H3/t12-,13+,14?/m1/s1
InChIKeyLIBCDJXEEDFRCD-AMIUJLCOSA-N
MW235.28 g/mol
LogP0.79
Rot. Bonds5

About [(2R,3S)-1-benzyl-3-(hydroxymethyl)aziridin-2-yl]methyl acetate

[(2R,3S)-1-benzyl-3-(hydroxymethyl)aziridin-2-yl]methyl acetate (PubChem CID 12030471) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is [(2R,3S)-1-benzyl-3-(hydroxymethyl)aziridin-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3S)-1-benzyl-3-(hydroxymethyl)aziridin-2-yl]methyl acetate
PubChem CID12030471
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Name[(2R,3S)-1-benzyl-3-(hydroxymethyl)aziridin-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1[C@@H](CO)N1Cc1ccccc1
InChIInChI=1S/C13H17NO3/c1-10(16)17-9-13-12(8-15)14(13)7-11-5-3-2-4-6-11/h2-6,12-13,15H,7-9H2,1H3/t12-,13+,14?/m1/s1
InChIKeyLIBCDJXEEDFRCD-AMIUJLCOSA-N
XLogP0.79
TPSA49.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3R)-1-benzyl-3-phenylaziridin-2-yl]methyl acetate
CID 12030469
[(2R,3R)-1-benzyl-3-ethylaziridin-2-yl]methanol
CID 11435445
1-benzyl-2,5-bis(hydroxymethyl)pyrrolidine-3,4-diol
CID 67340937
(1-benzyl-3-methylaziridin-2-yl)methyl 2-methylprop-2-enoate
CID 59256264
N-[[(2R,3S,4R,5R)-1-benzyl-3-fluoro-4-hydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]methyl]acetamide
CID 118404468
N-[[(2R,3R,4S,5R)-1-benzyl-4-fluoro-3-hydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]methyl]acetamide
CID 90059668
[(2R,3S,4R,5S)-4-acetyloxy-1-benzyl-5-methyl-3-phenylmethoxypiperidin-2-yl]methyl acetate
CID 71260900
tert-butyl (2R,4R,5S)-4-(acetyloxymethyl)-1-benzyl-5-ethenylpyrrolidine-2-carboxylate
CID 12042087
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
[(2S,3S,4R,5S)-1-benzyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidin-2-yl]methanol
CID 11092599

Frequently Asked Questions

What is the IUPAC name of [(2R,3S)-1-benzyl-3-(hydroxymethyl)aziridin-2-yl]methyl acetate?
The IUPAC name of [(2R,3S)-1-benzyl-3-(hydroxymethyl)aziridin-2-yl]methyl acetate (CID 12030471) is [(2R,3S)-1-benzyl-3-(hydroxymethyl)aziridin-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3S)-1-benzyl-3-(hydroxymethyl)aziridin-2-yl]methyl acetate?
The canonical SMILES for [(2R,3S)-1-benzyl-3-(hydroxymethyl)aziridin-2-yl]methyl acetate is CC(=O)OC[C@H]1[C@@H](CO)N1Cc1ccccc1.
What is the InChIKey of [(2R,3S)-1-benzyl-3-(hydroxymethyl)aziridin-2-yl]methyl acetate?
The InChIKey is LIBCDJXEEDFRCD-AMIUJLCOSA-N. The full InChI is InChI=1S/C13H17NO3/c1-10(16)17-9-13-12(8-15)14(13)7-11-5-3-2-4-6-11/h2-6,12-13,15H,7-9H2,1H3/t12-,13+,14?/m1/s1.
What are the key properties of [(2R,3S)-1-benzyl-3-(hydroxymethyl)aziridin-2-yl]methyl acetate?
[(2R,3S)-1-benzyl-3-(hydroxymethyl)aziridin-2-yl]methyl acetate has a molecular weight of 235.28 g/mol, XLogP of 0.79, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S)-1-benzyl-3-(hydroxymethyl)aziridin-2-yl]methyl acetate is sourced from PubChem (CID 12030471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).