methyl 2-methyl-3-[4-(2-oxopropyliminomethyl)phenyl]propanoate

C15H19NO3 — CID 58271847

IUPACmethyl 2-methyl-3-[4-(2-oxopropyliminomethyl)phenyl]propanoate
SMILESCOC(=O)C(C)Cc1ccc(/C=N/CC(C)=O)cc1
InChIInChI=1S/C15H19NO3/c1-11(15(18)19-3)8-13-4-6-14(7-5-13)10-16-9-12(2)17/h4-7,10-11H,8-9H2,1-3H3/b16-10+
InChIKeyATUGDFVRKJSQKO-MHWRWJLKSA-N
MW261.32 g/mol
LogP2.05
Rot. Bonds6

About methyl 2-methyl-3-[4-(2-oxopropyliminomethyl)phenyl]propanoate

methyl 2-methyl-3-[4-(2-oxopropyliminomethyl)phenyl]propanoate (PubChem CID 58271847) has the molecular formula C15H19NO3 and a molecular weight of 261.32 g/mol. Its IUPAC name is methyl 2-methyl-3-[4-(2-oxopropyliminomethyl)phenyl]propanoate.

Molecular Properties

Compound Namemethyl 2-methyl-3-[4-(2-oxopropyliminomethyl)phenyl]propanoate
PubChem CID58271847
Molecular FormulaC15H19NO3
Molecular Weight261.32 g/mol
Exact Mass261.14
IUPAC Namemethyl 2-methyl-3-[4-(2-oxopropyliminomethyl)phenyl]propanoate
SMILESCOC(=O)C(C)Cc1ccc(/C=N/CC(C)=O)cc1
InChIInChI=1S/C15H19NO3/c1-11(15(18)19-3)8-13-4-6-14(7-5-13)10-16-9-12(2)17/h4-7,10-11H,8-9H2,1-3H3/b16-10+
InChIKeyATUGDFVRKJSQKO-MHWRWJLKSA-N
XLogP2.05
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2,5-dimethyl-4-oxo-6-[4-(2-oxopropyliminomethyl)phenyl]hexanoate
CID 58271858
(2S)-2-amino-3-[4-(2-oxopropyliminomethyl)phenyl]propanoic acid
CID 58271861
methyl (2R)-3-(4-fluorophenyl)-2-methylpropanoate
CID 40999693
methyl (2R)-3-(4-aminophenyl)-2-methylpropanoate
CID 97184757
ethane;methyl 2-methyl-3-(4-methylphenyl)propanoate
CID 143972030
methyl (2S)-3-(4-chlorophenyl)-2-methylpropanoate
CID 40999700
methyl 2-methyl-3-phenylpropanoate
CID 11105919
methyl 3-[4-(1-aminocyclopropyl)phenyl]-2-methylpropanoate
CID 115039582
methane;methyl (2S)-2-methyl-3-(4-nitrophenyl)propanoate
CID 158629845
methyl 3-(4-bromophenyl)-2-(propan-2-ylamino)propanoate
CID 140629616
methyl (2S)-2-amino-3-[4-[(4-formylphenyl)methyl]phenyl]propanoate
CID 87405102
methyl (2S)-3-[4-(3-aminooxypropoxy)phenyl]-2-methylpropanoate
CID 59873641

Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-3-[4-(2-oxopropyliminomethyl)phenyl]propanoate?
The IUPAC name of methyl 2-methyl-3-[4-(2-oxopropyliminomethyl)phenyl]propanoate (CID 58271847) is methyl 2-methyl-3-[4-(2-oxopropyliminomethyl)phenyl]propanoate.
What is the SMILES notation for methyl 2-methyl-3-[4-(2-oxopropyliminomethyl)phenyl]propanoate?
The canonical SMILES for methyl 2-methyl-3-[4-(2-oxopropyliminomethyl)phenyl]propanoate is COC(=O)C(C)Cc1ccc(/C=N/CC(C)=O)cc1.
What is the InChIKey of methyl 2-methyl-3-[4-(2-oxopropyliminomethyl)phenyl]propanoate?
The InChIKey is ATUGDFVRKJSQKO-MHWRWJLKSA-N. The full InChI is InChI=1S/C15H19NO3/c1-11(15(18)19-3)8-13-4-6-14(7-5-13)10-16-9-12(2)17/h4-7,10-11H,8-9H2,1-3H3/b16-10+.
What are the key properties of methyl 2-methyl-3-[4-(2-oxopropyliminomethyl)phenyl]propanoate?
methyl 2-methyl-3-[4-(2-oxopropyliminomethyl)phenyl]propanoate has a molecular weight of 261.32 g/mol, XLogP of 2.05, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-3-[4-(2-oxopropyliminomethyl)phenyl]propanoate is sourced from PubChem (CID 58271847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).