(1-benzyl-3-methylaziridin-2-yl)methyl 2-methylprop-2-enoate

C15H19NO2 — CID 59256264

IUPAC(1-benzyl-3-methylaziridin-2-yl)methyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC1C(C)N1Cc1ccccc1
InChIInChI=1S/C15H19NO2/c1-11(2)15(17)18-10-14-12(3)16(14)9-13-7-5-4-6-8-13/h4-8,12,14H,1,9-10H2,2-3H3
InChIKeyPWCCOWXOQSWADI-UHFFFAOYSA-N
MW245.32 g/mol
LogP2.38
Rot. Bonds5

About (1-benzyl-3-methylaziridin-2-yl)methyl 2-methylprop-2-enoate

(1-benzyl-3-methylaziridin-2-yl)methyl 2-methylprop-2-enoate (PubChem CID 59256264) has the molecular formula C15H19NO2 and a molecular weight of 245.32 g/mol. Its IUPAC name is (1-benzyl-3-methylaziridin-2-yl)methyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name(1-benzyl-3-methylaziridin-2-yl)methyl 2-methylprop-2-enoate
PubChem CID59256264
Molecular FormulaC15H19NO2
Molecular Weight245.32 g/mol
Exact Mass245.14
IUPAC Name(1-benzyl-3-methylaziridin-2-yl)methyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC1C(C)N1Cc1ccccc1
InChIInChI=1S/C15H19NO2/c1-11(2)15(17)18-10-14-12(3)16(14)9-13-7-5-4-6-8-13/h4-8,12,14H,1,9-10H2,2-3H3
InChIKeyPWCCOWXOQSWADI-UHFFFAOYSA-N
XLogP2.38
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 ≤ 52.38
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

[(2R,3S)-1-benzyl-3-(hydroxymethyl)aziridin-2-yl]methyl acetate
CID 12030471
benzyl 2-methylprop-2-enoate;hydrofluoride
CID 161313656
[(2R,3R)-1-benzyl-3-phenylaziridin-2-yl]methyl acetate
CID 12030469
oxiran-2-ylmethyl 2-methylprop-2-enoate;phenylmethanamine
CID 175327746
benzyl 2-methyl(113C)prop-2-enoate;benzyl 2-oxo(113C)propanoate
CID 161249019
benzyl 2-methylprop-2-enoate;butane
CID 174907722
4-phenylbutyl 2-methylprop-2-enoate
CID 22507477
CID 175978198
CID 175978198
benzyl 2-methylprop-2-enoate;prop-2-enamide
CID 174871125
ethyl 4-benzyl-3,5-dimethylpiperazine-1-carboxylate
CID 110393902
2-(2-methylprop-2-enoyloxy)ethyl 2-methylprop-2-enoate;toluene
CID 163489883
[1-(1-phenylethyl)aziridin-2-yl]methyl 2-methylprop-2-enoate
CID 59256266

Frequently Asked Questions

What is the IUPAC name of (1-benzyl-3-methylaziridin-2-yl)methyl 2-methylprop-2-enoate?
The IUPAC name of (1-benzyl-3-methylaziridin-2-yl)methyl 2-methylprop-2-enoate (CID 59256264) is (1-benzyl-3-methylaziridin-2-yl)methyl 2-methylprop-2-enoate.
What is the SMILES notation for (1-benzyl-3-methylaziridin-2-yl)methyl 2-methylprop-2-enoate?
The canonical SMILES for (1-benzyl-3-methylaziridin-2-yl)methyl 2-methylprop-2-enoate is C=C(C)C(=O)OCC1C(C)N1Cc1ccccc1.
What is the InChIKey of (1-benzyl-3-methylaziridin-2-yl)methyl 2-methylprop-2-enoate?
The InChIKey is PWCCOWXOQSWADI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO2/c1-11(2)15(17)18-10-14-12(3)16(14)9-13-7-5-4-6-8-13/h4-8,12,14H,1,9-10H2,2-3H3.
What are the key properties of (1-benzyl-3-methylaziridin-2-yl)methyl 2-methylprop-2-enoate?
(1-benzyl-3-methylaziridin-2-yl)methyl 2-methylprop-2-enoate has a molecular weight of 245.32 g/mol, XLogP of 2.38, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-benzyl-3-methylaziridin-2-yl)methyl 2-methylprop-2-enoate is sourced from PubChem (CID 59256264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).