ethyl 2-[(1R)-1-phenylethyl]iminoacetate

C12H15NO2 — CID 10889034

IUPACethyl 2-[(1R)-1-phenylethyl]iminoacetate
SMILESCCOC(=O)/C=N/[C@H](C)c1ccccc1
InChIInChI=1S/C12H15NO2/c1-3-15-12(14)9-13-10(2)11-7-5-4-6-8-11/h4-10H,3H2,1-2H3/b13-9+/t10-/m1/s1
InChIKeyVHFZIBNRJPBOBX-QQMDNXKGSA-N
MW205.26 g/mol
LogP2.38
Rot. Bonds4

About ethyl 2-[(1R)-1-phenylethyl]iminoacetate

ethyl 2-[(1R)-1-phenylethyl]iminoacetate (PubChem CID 10889034) has the molecular formula C12H15NO2 and a molecular weight of 205.26 g/mol. Its IUPAC name is ethyl 2-[(1R)-1-phenylethyl]iminoacetate.

Molecular Properties

Compound Nameethyl 2-[(1R)-1-phenylethyl]iminoacetate
PubChem CID10889034
Molecular FormulaC12H15NO2
Molecular Weight205.26 g/mol
Exact Mass205.11
IUPAC Nameethyl 2-[(1R)-1-phenylethyl]iminoacetate
SMILESCCOC(=O)/C=N/[C@H](C)c1ccccc1
InChIInChI=1S/C12H15NO2/c1-3-15-12(14)9-13-10(2)11-7-5-4-6-8-11/h4-10H,3H2,1-2H3/b13-9+/t10-/m1/s1
InChIKeyVHFZIBNRJPBOBX-QQMDNXKGSA-N
XLogP2.38
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.26
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(1R)-1-phenylethyl]iminoacetate?
The IUPAC name of ethyl 2-[(1R)-1-phenylethyl]iminoacetate (CID 10889034) is ethyl 2-[(1R)-1-phenylethyl]iminoacetate.
What is the SMILES notation for ethyl 2-[(1R)-1-phenylethyl]iminoacetate?
The canonical SMILES for ethyl 2-[(1R)-1-phenylethyl]iminoacetate is CCOC(=O)/C=N/[C@H](C)c1ccccc1.
What is the InChIKey of ethyl 2-[(1R)-1-phenylethyl]iminoacetate?
The InChIKey is VHFZIBNRJPBOBX-QQMDNXKGSA-N. The full InChI is InChI=1S/C12H15NO2/c1-3-15-12(14)9-13-10(2)11-7-5-4-6-8-11/h4-10H,3H2,1-2H3/b13-9+/t10-/m1/s1.
What are the key properties of ethyl 2-[(1R)-1-phenylethyl]iminoacetate?
ethyl 2-[(1R)-1-phenylethyl]iminoacetate has a molecular weight of 205.26 g/mol, XLogP of 2.38, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(1R)-1-phenylethyl]iminoacetate is sourced from PubChem (CID 10889034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).