lithium N-[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]-1-[(2-methylpropan-2-yl)oxy]methanimidate

C15H20LiNO4 — CID 101032578

IUPAClithium N-[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]-1-[(2-methylpropan-2-yl)oxy]methanimidate
SMILESCOC(=O)[C@H](Cc1ccccc1)/N=C(\[O-])OC(C)(C)C.[Li+]
InChIInChI=1S/C15H21NO4.Li/c1-15(2,3)20-14(18)16-12(13(17)19-4)10-11-8-6-5-7-9-11;/h5-9,12H,10H2,1-4H3,(H,16,18);/q;+1/p-1/t12-;/m0./s1
InChIKeyDPXNQJDZBIUTBN-YDALLXLXSA-M
MW285.27 g/mol
LogP-1.69
Rot. Bonds4

About lithium N-[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]-1-[(2-methylpropan-2-yl)oxy]methanimidate

lithium N-[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]-1-[(2-methylpropan-2-yl)oxy]methanimidate (PubChem CID 101032578) has the molecular formula C15H20LiNO4 and a molecular weight of 285.27 g/mol. Its IUPAC name is lithium N-[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]-1-[(2-methylpropan-2-yl)oxy]methanimidate.

Molecular Properties

Compound Namelithium N-[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]-1-[(2-methylpropan-2-yl)oxy]methanimidate
PubChem CID101032578
Molecular FormulaC15H20LiNO4
Molecular Weight285.27 g/mol
Exact Mass285.16
IUPAC Namelithium N-[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]-1-[(2-methylpropan-2-yl)oxy]methanimidate
SMILESCOC(=O)[C@H](Cc1ccccc1)/N=C(\[O-])OC(C)(C)C.[Li+]
InChIInChI=1S/C15H21NO4.Li/c1-15(2,3)20-14(18)16-12(13(17)19-4)10-11-8-6-5-7-9-11;/h5-9,12H,10H2,1-4H3,(H,16,18);/q;+1/p-1/t12-;/m0./s1
InChIKeyDPXNQJDZBIUTBN-YDALLXLXSA-M
XLogP-1.69
TPSA70.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.27
LogP ≤ 5-1.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze lithium N-[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]-1-[(2-methylpropan-2-yl)oxy]methanimidate with MolForge

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Related Compounds

methyl 2-[(1,2-dichloro-2,2-diphenylethylidene)amino]-3-phenylpropanoate
CID 134873104
N-[1-(benzylamino)-4-dimethylsulfonio-1-oxobutan-2-yl]-1-[(2-methylpropan-2-yl)oxy]methanimidate;hydroiodide
CID 171377205
methyl (2R)-2-benzyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 10565656
acetonitrile;2-N,6-N-bis[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]pyridine-2,6-dicarboximidate;palladium(2+)
CID 15973834
tert-butyl (2R)-3-amino-2-hydroxy-4-phenylbutanoate
CID 68838007
tert-butyl (2S,3R)-3-amino-2-hydroxy-4-phenylbutanoate
CID 7021090
tert-butyl (2S)-2-[(2-chloro-3-phenylpropanoyl)amino]propanoate
CID 101443573
acetic acid;tert-butyl (2S,3S)-3-amino-2-hydroxy-4-phenylbutanoate
CID 162225778
tert-butyl 3-phenyl-2-(sulfamoylamino)propanoate
CID 115756313
(2R)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoate
CID 7015126
methyl 2-[2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]sulfonyl-3-phenylpropanoate
CID 67723686
methyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 101197830

Frequently Asked Questions

What is the IUPAC name of lithium N-[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]-1-[(2-methylpropan-2-yl)oxy]methanimidate?
The IUPAC name of lithium N-[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]-1-[(2-methylpropan-2-yl)oxy]methanimidate (CID 101032578) is lithium N-[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]-1-[(2-methylpropan-2-yl)oxy]methanimidate.
What is the SMILES notation for lithium N-[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]-1-[(2-methylpropan-2-yl)oxy]methanimidate?
The canonical SMILES for lithium N-[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]-1-[(2-methylpropan-2-yl)oxy]methanimidate is COC(=O)[C@H](Cc1ccccc1)/N=C(\[O-])OC(C)(C)C.[Li+].
What is the InChIKey of lithium N-[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]-1-[(2-methylpropan-2-yl)oxy]methanimidate?
The InChIKey is DPXNQJDZBIUTBN-YDALLXLXSA-M. The full InChI is InChI=1S/C15H21NO4.Li/c1-15(2,3)20-14(18)16-12(13(17)19-4)10-11-8-6-5-7-9-11;/h5-9,12H,10H2,1-4H3,(H,16,18);/q;+1/p-1/t12-;/m0./s1.
What are the key properties of lithium N-[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]-1-[(2-methylpropan-2-yl)oxy]methanimidate?
lithium N-[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]-1-[(2-methylpropan-2-yl)oxy]methanimidate has a molecular weight of 285.27 g/mol, XLogP of -1.69, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for lithium N-[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]-1-[(2-methylpropan-2-yl)oxy]methanimidate is sourced from PubChem (CID 101032578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).