benzyl 2-[1-(oxiran-2-yl)-2-phenylethyl]iminoacetate

C19H19NO3 — CID 142103491

IUPACbenzyl 2-[1-(oxiran-2-yl)-2-phenylethyl]iminoacetate
SMILESO=C(/C=N/C(Cc1ccccc1)C1CO1)OCc1ccccc1
InChIInChI=1S/C19H19NO3/c21-19(23-13-16-9-5-2-6-10-16)12-20-17(18-14-22-18)11-15-7-3-1-4-8-15/h1-10,12,17-18H,11,13-14H2/b20-12+
InChIKeyQDKSJZOEJBFMQD-UDWIEESQSA-N
MW309.37 g/mol
LogP2.81
Rot. Bonds7

About benzyl 2-[1-(oxiran-2-yl)-2-phenylethyl]iminoacetate

benzyl 2-[1-(oxiran-2-yl)-2-phenylethyl]iminoacetate (PubChem CID 142103491) has the molecular formula C19H19NO3 and a molecular weight of 309.37 g/mol. Its IUPAC name is benzyl 2-[1-(oxiran-2-yl)-2-phenylethyl]iminoacetate.

Molecular Properties

Compound Namebenzyl 2-[1-(oxiran-2-yl)-2-phenylethyl]iminoacetate
PubChem CID142103491
Molecular FormulaC19H19NO3
Molecular Weight309.37 g/mol
Exact Mass309.14
IUPAC Namebenzyl 2-[1-(oxiran-2-yl)-2-phenylethyl]iminoacetate
SMILESO=C(/C=N/C(Cc1ccccc1)C1CO1)OCc1ccccc1
InChIInChI=1S/C19H19NO3/c21-19(23-13-16-9-5-2-6-10-16)12-20-17(18-14-22-18)11-15-7-3-1-4-8-15/h1-10,12,17-18H,11,13-14H2/b20-12+
InChIKeyQDKSJZOEJBFMQD-UDWIEESQSA-N
XLogP2.81
TPSA51.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

2-[1-(oxiran-2-yl)-2-phenylethyl]imino-1-phenylmethoxyethanol
CID 142000904
benzyl 2-hydroxyiminoacetate
CID 139661183
benzyl oxiran-2-ylmethyl carbonate
CID 88672245
(2S)-2-[(1S,2S)-2-[(2S)-oxiran-2-yl]-1,2-bis(phenylmethoxy)ethyl]oxirane
CID 11313389
benzyl N-[(1S)-2-hydroxy-1-[(2R)-oxiran-2-yl]ethyl]carbamate
CID 140568444
benzyl (E)-but-2-enoate
CID 5356259
(2R,3R,4S)-3,4-bis(phenylmethoxy)oxolane-2-carbaldehyde
CID 25208780
1-[(2S)-oxiran-2-yl]-2-phenylethanol
CID 54466399
(1S)-1-[(2R)-oxiran-2-yl]-2-phenylethanamine
CID 23382360
benzyl (E)-3-aminoprop-2-enoate
CID 12649137
benzyl N-[(1S)-1-[(2S)-oxiran-2-yl]-2-phenylethyl]carbamate;dimethylphosphorylmethane;[(E)-prop-1-enyl]benzene
CID 91147890
methyl (2R)-2-benzyl-3-[(2S)-oxiran-2-yl]propanoate
CID 59131552

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[1-(oxiran-2-yl)-2-phenylethyl]iminoacetate?
The IUPAC name of benzyl 2-[1-(oxiran-2-yl)-2-phenylethyl]iminoacetate (CID 142103491) is benzyl 2-[1-(oxiran-2-yl)-2-phenylethyl]iminoacetate.
What is the SMILES notation for benzyl 2-[1-(oxiran-2-yl)-2-phenylethyl]iminoacetate?
The canonical SMILES for benzyl 2-[1-(oxiran-2-yl)-2-phenylethyl]iminoacetate is O=C(/C=N/C(Cc1ccccc1)C1CO1)OCc1ccccc1.
What is the InChIKey of benzyl 2-[1-(oxiran-2-yl)-2-phenylethyl]iminoacetate?
The InChIKey is QDKSJZOEJBFMQD-UDWIEESQSA-N. The full InChI is InChI=1S/C19H19NO3/c21-19(23-13-16-9-5-2-6-10-16)12-20-17(18-14-22-18)11-15-7-3-1-4-8-15/h1-10,12,17-18H,11,13-14H2/b20-12+.
What are the key properties of benzyl 2-[1-(oxiran-2-yl)-2-phenylethyl]iminoacetate?
benzyl 2-[1-(oxiran-2-yl)-2-phenylethyl]iminoacetate has a molecular weight of 309.37 g/mol, XLogP of 2.81, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[1-(oxiran-2-yl)-2-phenylethyl]iminoacetate is sourced from PubChem (CID 142103491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).