ethyl 2-amino-2-phenylacetate;ethyl 2-formamido-2-phenylacetate;hydrochloride

C21H27ClN2O5 — CID 158687783

IUPACethyl 2-amino-2-phenylacetate;ethyl 2-formamido-2-phenylacetate;hydrochloride
SMILESCCOC(=O)C(N)c1ccccc1.CCOC(=O)C(NC=O)c1ccccc1.Cl
InChIInChI=1S/C11H13NO3.C10H13NO2.ClH/c1-2-15-11(14)10(12-8-13)9-6-4-3-5-7-9;1-2-13-10(12)9(11)8-6-4-3-5-7-8;/h3-8,10H,2H2,1H3,(H,12,13);3-7,9H,2,11H2,1H3;1H
InChIKeyLTFWLKLOQKBGOU-UHFFFAOYSA-N
MW422.91 g/mol
LogP2.71
Rot. Bonds8

About ethyl 2-amino-2-phenylacetate;ethyl 2-formamido-2-phenylacetate;hydrochloride

ethyl 2-amino-2-phenylacetate;ethyl 2-formamido-2-phenylacetate;hydrochloride (PubChem CID 158687783) has the molecular formula C21H27ClN2O5 and a molecular weight of 422.91 g/mol. Its IUPAC name is ethyl 2-amino-2-phenylacetate;ethyl 2-formamido-2-phenylacetate;hydrochloride.

Molecular Properties

Compound Nameethyl 2-amino-2-phenylacetate;ethyl 2-formamido-2-phenylacetate;hydrochloride
PubChem CID158687783
Molecular FormulaC21H27ClN2O5
Molecular Weight422.91 g/mol
Exact Mass422.16
IUPAC Nameethyl 2-amino-2-phenylacetate;ethyl 2-formamido-2-phenylacetate;hydrochloride
SMILESCCOC(=O)C(N)c1ccccc1.CCOC(=O)C(NC=O)c1ccccc1.Cl
InChIInChI=1S/C11H13NO3.C10H13NO2.ClH/c1-2-15-11(14)10(12-8-13)9-6-4-3-5-7-9;1-2-13-10(12)9(11)8-6-4-3-5-7-8;/h3-8,10H,2H2,1H3,(H,12,13);3-7,9H,2,11H2,1H3;1H
InChIKeyLTFWLKLOQKBGOU-UHFFFAOYSA-N
XLogP2.71
TPSA107.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.91
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl (2R)-2-amino-2-phenylacetate
CID 6922658
ethyl 2-amino-2-phenylacetate chloride
CID 3083657
ethyl (2S)-2-[(2-ethoxy-2-oxoacetyl)amino]-2-phenylacetate
CID 102489983
ethyl 2-phenyl-2-(2,4,4-trimethylpentan-2-ylamino)acetate
CID 103601305
ethyl 3-(hydroxyamino)-3-oxo-2-phenylpropanoate
CID 10775444
2-ethoxyethyl 2-amino-2-phenylacetate
CID 61278418
ethyl (2S)-2-formamido-3-phenylpropanoate
CID 10198363
ethyl 2-amino-2-[4-(benzenesulfonyl)phenyl]acetate
CID 3334065
diethyl 2-[[[(1R)-2-methoxy-2-oxo-1-phenylethyl]amino]methylidene]propanedioate
CID 12766611
4-ethoxy-3-ethoxycarbonyl-4-oxo-2-phenylbutanoic acid
CID 102417452
2-propoxyethyl 2-amino-2-phenylacetate
CID 55234460
ethyl 2-[(2-hydroxy-2-methylpropyl)amino]-2-phenylacetate
CID 113357564

Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-2-phenylacetate;ethyl 2-formamido-2-phenylacetate;hydrochloride?
The IUPAC name of ethyl 2-amino-2-phenylacetate;ethyl 2-formamido-2-phenylacetate;hydrochloride (CID 158687783) is ethyl 2-amino-2-phenylacetate;ethyl 2-formamido-2-phenylacetate;hydrochloride.
What is the SMILES notation for ethyl 2-amino-2-phenylacetate;ethyl 2-formamido-2-phenylacetate;hydrochloride?
The canonical SMILES for ethyl 2-amino-2-phenylacetate;ethyl 2-formamido-2-phenylacetate;hydrochloride is CCOC(=O)C(N)c1ccccc1.CCOC(=O)C(NC=O)c1ccccc1.Cl.
What is the InChIKey of ethyl 2-amino-2-phenylacetate;ethyl 2-formamido-2-phenylacetate;hydrochloride?
The InChIKey is LTFWLKLOQKBGOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO3.C10H13NO2.ClH/c1-2-15-11(14)10(12-8-13)9-6-4-3-5-7-9;1-2-13-10(12)9(11)8-6-4-3-5-7-8;/h3-8,10H,2H2,1H3,(H,12,13);3-7,9H,2,11H2,1H3;1H.
What are the key properties of ethyl 2-amino-2-phenylacetate;ethyl 2-formamido-2-phenylacetate;hydrochloride?
ethyl 2-amino-2-phenylacetate;ethyl 2-formamido-2-phenylacetate;hydrochloride has a molecular weight of 422.91 g/mol, XLogP of 2.71, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-2-phenylacetate;ethyl 2-formamido-2-phenylacetate;hydrochloride is sourced from PubChem (CID 158687783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).