methyl (2S)-2-[(4-methoxyphenyl)methylideneamino]-3-methylbutanoate

C14H19NO3 — CID 10377371

IUPACmethyl (2S)-2-[(4-methoxyphenyl)methylideneamino]-3-methylbutanoate
SMILESCOC(=O)[C@@H](/N=C/c1ccc(OC)cc1)C(C)C
InChIInChI=1S/C14H19NO3/c1-10(2)13(14(16)18-4)15-9-11-5-7-12(17-3)8-6-11/h5-10,13H,1-4H3/b15-9+/t13-/m0/s1
InChIKeyYYCNNVCNRIKFMW-NCPSJORJSA-N
MW249.31 g/mol
LogP2.31
Rot. Bonds5

About methyl (2S)-2-[(4-methoxyphenyl)methylideneamino]-3-methylbutanoate

methyl (2S)-2-[(4-methoxyphenyl)methylideneamino]-3-methylbutanoate (PubChem CID 10377371) has the molecular formula C14H19NO3 and a molecular weight of 249.31 g/mol. Its IUPAC name is methyl (2S)-2-[(4-methoxyphenyl)methylideneamino]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(4-methoxyphenyl)methylideneamino]-3-methylbutanoate
PubChem CID10377371
Molecular FormulaC14H19NO3
Molecular Weight249.31 g/mol
Exact Mass249.14
IUPAC Namemethyl (2S)-2-[(4-methoxyphenyl)methylideneamino]-3-methylbutanoate
SMILESCOC(=O)[C@@H](/N=C/c1ccc(OC)cc1)C(C)C
InChIInChI=1S/C14H19NO3/c1-10(2)13(14(16)18-4)15-9-11-5-7-12(17-3)8-6-11/h5-10,13H,1-4H3/b15-9+/t13-/m0/s1
InChIKeyYYCNNVCNRIKFMW-NCPSJORJSA-N
XLogP2.31
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 52.31
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 3-methyl-2-[(4-methylphenyl)methylideneamino]butanoate
CID 72956571
methyl 2-[(4-methoxyphenyl)methylideneamino]propanoate
CID 13240768
methyl (2S)-2-[[3-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]iminomethyl]phenyl]methylideneamino]-3-methylbutanoate
CID 16754694
methyl (2S)-2-[[4-[(4-ethenylphenyl)methoxy]phenyl]methylideneamino]-3-methylbutanoate
CID 11100242
methyl 3-methyl-2-(quinolin-6-ylmethylideneamino)butanoate
CID 175059701
methyl (2S)-2-[(2-methoxyphenyl)methylideneamino]-3-methylbutanoate
CID 11482060
(E)-N-(1-methoxyethyl)-1-(4-methoxyphenyl)methanimine
CID 10465201
methyl (E)-4-(4-methoxyphenyl)-2-methylbut-3-enoate
CID 139242095
ethyl 2-(4-methoxyphenyl)-2-[(4-methoxyphenyl)methylideneamino]acetate
CID 101131689
3-hydroxy-2-[(4-methoxyphenyl)methylideneamino]-N-methylpropanamide
CID 76686566
2-[[4-[(E)-2-methoxy-3-(4-methoxyphenyl)prop-2-enoyl]oxyphenyl]methylideneamino]-3-methylpentanoic acid
CID 164824136
2-[[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxyphenyl]methylideneamino]-3-methylpentanoic acid
CID 164824239

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(4-methoxyphenyl)methylideneamino]-3-methylbutanoate?
The IUPAC name of methyl (2S)-2-[(4-methoxyphenyl)methylideneamino]-3-methylbutanoate (CID 10377371) is methyl (2S)-2-[(4-methoxyphenyl)methylideneamino]-3-methylbutanoate.
What is the SMILES notation for methyl (2S)-2-[(4-methoxyphenyl)methylideneamino]-3-methylbutanoate?
The canonical SMILES for methyl (2S)-2-[(4-methoxyphenyl)methylideneamino]-3-methylbutanoate is COC(=O)[C@@H](/N=C/c1ccc(OC)cc1)C(C)C.
What is the InChIKey of methyl (2S)-2-[(4-methoxyphenyl)methylideneamino]-3-methylbutanoate?
The InChIKey is YYCNNVCNRIKFMW-NCPSJORJSA-N. The full InChI is InChI=1S/C14H19NO3/c1-10(2)13(14(16)18-4)15-9-11-5-7-12(17-3)8-6-11/h5-10,13H,1-4H3/b15-9+/t13-/m0/s1.
What are the key properties of methyl (2S)-2-[(4-methoxyphenyl)methylideneamino]-3-methylbutanoate?
methyl (2S)-2-[(4-methoxyphenyl)methylideneamino]-3-methylbutanoate has a molecular weight of 249.31 g/mol, XLogP of 2.31, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(4-methoxyphenyl)methylideneamino]-3-methylbutanoate is sourced from PubChem (CID 10377371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).