methyl 2-amino-2-phenylacetate;methyl 2-(benzylideneamino)-2-phenylacetate

C25H26N2O4 — CID 158119010

IUPACmethyl 2-amino-2-phenylacetate;methyl 2-(benzylideneamino)-2-phenylacetate
SMILESCOC(=O)C(/N=C/c1ccccc1)c1ccccc1.COC(=O)C(N)c1ccccc1
InChIInChI=1S/C16H15NO2.C9H11NO2/c1-19-16(18)15(14-10-6-3-7-11-14)17-12-13-8-4-2-5-9-13;1-12-9(11)8(10)7-5-3-2-4-6-7/h2-12,15H,1H3;2-6,8H,10H2,1H3/b17-12+;
InChIKeyFRJKFVYMYNICFD-KCUXUEJTSA-N
MW418.49 g/mol
LogP3.88
Rot. Bonds6

About methyl 2-amino-2-phenylacetate;methyl 2-(benzylideneamino)-2-phenylacetate

methyl 2-amino-2-phenylacetate;methyl 2-(benzylideneamino)-2-phenylacetate (PubChem CID 158119010) has the molecular formula C25H26N2O4 and a molecular weight of 418.49 g/mol. Its IUPAC name is methyl 2-amino-2-phenylacetate;methyl 2-(benzylideneamino)-2-phenylacetate.

Molecular Properties

Compound Namemethyl 2-amino-2-phenylacetate;methyl 2-(benzylideneamino)-2-phenylacetate
PubChem CID158119010
Molecular FormulaC25H26N2O4
Molecular Weight418.49 g/mol
Exact Mass418.19
IUPAC Namemethyl 2-amino-2-phenylacetate;methyl 2-(benzylideneamino)-2-phenylacetate
SMILESCOC(=O)C(/N=C/c1ccccc1)c1ccccc1.COC(=O)C(N)c1ccccc1
InChIInChI=1S/C16H15NO2.C9H11NO2/c1-19-16(18)15(14-10-6-3-7-11-14)17-12-13-8-4-2-5-9-13;1-12-9(11)8(10)7-5-3-2-4-6-7/h2-12,15H,1H3;2-6,8H,10H2,1H3/b17-12+;
InChIKeyFRJKFVYMYNICFD-KCUXUEJTSA-N
XLogP3.88
TPSA90.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.49
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-amino-4-methyl-2-phenylpent-4-enoate;methyl 2-(benzylideneamino)-2-phenylacetate
CID 160887386
(benzylideneamino) (2S)-2-amino-2-phenylacetate
CID 88780612
acetyl chloride;methyl (2R)-2-amino-2-phenylacetate;hydrochloride
CID 161383135
methyl (2S)-2-(butylideneamino)-2-phenylacetate
CID 15012218
ethyl 2-[(4-chlorophenyl)methylideneamino]-2-phenylacetate
CID 10662075
methyl 2-(benzylideneamino)-4-methylpentanoate
CID 599873
(1S)-1-amino-2-methyl-1-phenylpropan-2-ol;methyl (2S)-2-amino-2-phenylacetate
CID 159907951
methyl 2-(benzylideneamino)-4-cyanobutanoate
CID 24976831
methyl (2R)-2-amino-2-(3-phenylphenyl)acetate;hydrochloride
CID 171234245
methyl 2-(benzylideneamino)hexanoate
CID 23074255
methyl 2-(benzylideneamino)-4-methylsulfanylbutanoate
CID 4866663
2-methylpropyl (2R)-2-amino-2-phenylacetate
CID 61278245

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-2-phenylacetate;methyl 2-(benzylideneamino)-2-phenylacetate?
The IUPAC name of methyl 2-amino-2-phenylacetate;methyl 2-(benzylideneamino)-2-phenylacetate (CID 158119010) is methyl 2-amino-2-phenylacetate;methyl 2-(benzylideneamino)-2-phenylacetate.
What is the SMILES notation for methyl 2-amino-2-phenylacetate;methyl 2-(benzylideneamino)-2-phenylacetate?
The canonical SMILES for methyl 2-amino-2-phenylacetate;methyl 2-(benzylideneamino)-2-phenylacetate is COC(=O)C(/N=C/c1ccccc1)c1ccccc1.COC(=O)C(N)c1ccccc1.
What is the InChIKey of methyl 2-amino-2-phenylacetate;methyl 2-(benzylideneamino)-2-phenylacetate?
The InChIKey is FRJKFVYMYNICFD-KCUXUEJTSA-N. The full InChI is InChI=1S/C16H15NO2.C9H11NO2/c1-19-16(18)15(14-10-6-3-7-11-14)17-12-13-8-4-2-5-9-13;1-12-9(11)8(10)7-5-3-2-4-6-7/h2-12,15H,1H3;2-6,8H,10H2,1H3/b17-12+;.
What are the key properties of methyl 2-amino-2-phenylacetate;methyl 2-(benzylideneamino)-2-phenylacetate?
methyl 2-amino-2-phenylacetate;methyl 2-(benzylideneamino)-2-phenylacetate has a molecular weight of 418.49 g/mol, XLogP of 3.88, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-2-phenylacetate;methyl 2-(benzylideneamino)-2-phenylacetate is sourced from PubChem (CID 158119010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).