[1-(1-phenylethyl)aziridin-2-yl]methyl 2-methylprop-2-enoate

C15H19NO2 — CID 59256266

IUPAC[1-(1-phenylethyl)aziridin-2-yl]methyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC1CN1C(C)c1ccccc1
InChIInChI=1S/C15H19NO2/c1-11(2)15(17)18-10-14-9-16(14)12(3)13-7-5-4-6-8-13/h4-8,12,14H,1,9-10H2,2-3H3
InChIKeyLLQCATPXJXZJQT-UHFFFAOYSA-N
MW245.32 g/mol
LogP2.55
Rot. Bonds5

About [1-(1-phenylethyl)aziridin-2-yl]methyl 2-methylprop-2-enoate

[1-(1-phenylethyl)aziridin-2-yl]methyl 2-methylprop-2-enoate (PubChem CID 59256266) has the molecular formula C15H19NO2 and a molecular weight of 245.32 g/mol. Its IUPAC name is [1-(1-phenylethyl)aziridin-2-yl]methyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name[1-(1-phenylethyl)aziridin-2-yl]methyl 2-methylprop-2-enoate
PubChem CID59256266
Molecular FormulaC15H19NO2
Molecular Weight245.32 g/mol
Exact Mass245.14
IUPAC Name[1-(1-phenylethyl)aziridin-2-yl]methyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC1CN1C(C)c1ccccc1
InChIInChI=1S/C15H19NO2/c1-11(2)15(17)18-10-14-9-16(14)12(3)13-7-5-4-6-8-13/h4-8,12,14H,1,9-10H2,2-3H3
InChIKeyLLQCATPXJXZJQT-UHFFFAOYSA-N
XLogP2.55
TPSA29.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.32
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

(2S)-1-[(1S)-1-phenylethyl]-2-(phenylmethoxymethyl)aziridine
CID 10869250
3-[(2S)-1-[(1R)-1-phenylethyl]aziridin-2-yl]propan-1-ol
CID 102227670
(2-oxo-3-phenyl-1,3-oxazolidin-4-yl)methyl 2-methylprop-2-enoate
CID 15157046
1-(1-phenylethyl)aziridine-2-carboxamide
CID 3891776
3-benzhydrylsilylpropyl 2-methylprop-2-enoate
CID 152767258
1-[(1S)-1-phenylethyl]-2-(2-phenylethyl)aziridine
CID 142660934
[(2R)-2-hydroxy-2-phenylacetyl] 2-methylprop-2-enoate
CID 88758596
(2-phenyl-2-phenylsulfanylethyl) 2-methylprop-2-enoate
CID 59781925
2-methyl-1-[(2S)-1-[(1S)-1-phenylethyl]aziridin-2-yl]propan-1-one
CID 131856193
2-methyl-1-[(2S)-1-[(1R)-1-phenylethyl]aziridin-2-yl]propan-1-one
CID 10965971
[(1R)-1-phenylethyl] (2R)-1-[(1R)-1-phenylethyl]aziridine-2-carboxylate
CID 134939139
ethyl (3S)-3-hydroxy-3-[(2S)-1-[(1S)-1-phenylethyl]aziridin-2-yl]propanoate
CID 11832258

Frequently Asked Questions

What is the IUPAC name of [1-(1-phenylethyl)aziridin-2-yl]methyl 2-methylprop-2-enoate?
The IUPAC name of [1-(1-phenylethyl)aziridin-2-yl]methyl 2-methylprop-2-enoate (CID 59256266) is [1-(1-phenylethyl)aziridin-2-yl]methyl 2-methylprop-2-enoate.
What is the SMILES notation for [1-(1-phenylethyl)aziridin-2-yl]methyl 2-methylprop-2-enoate?
The canonical SMILES for [1-(1-phenylethyl)aziridin-2-yl]methyl 2-methylprop-2-enoate is C=C(C)C(=O)OCC1CN1C(C)c1ccccc1.
What is the InChIKey of [1-(1-phenylethyl)aziridin-2-yl]methyl 2-methylprop-2-enoate?
The InChIKey is LLQCATPXJXZJQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO2/c1-11(2)15(17)18-10-14-9-16(14)12(3)13-7-5-4-6-8-13/h4-8,12,14H,1,9-10H2,2-3H3.
What are the key properties of [1-(1-phenylethyl)aziridin-2-yl]methyl 2-methylprop-2-enoate?
[1-(1-phenylethyl)aziridin-2-yl]methyl 2-methylprop-2-enoate has a molecular weight of 245.32 g/mol, XLogP of 2.55, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(1-phenylethyl)aziridin-2-yl]methyl 2-methylprop-2-enoate is sourced from PubChem (CID 59256266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).