methyl (2S)-3-(4-hydroxyphenyl)-2-(methylideneamino)propanoate

C11H13NO3 — CID 145050952

IUPACmethyl (2S)-3-(4-hydroxyphenyl)-2-(methylideneamino)propanoate
SMILESC=N[C@@H](Cc1ccc(O)cc1)C(=O)OC
InChIInChI=1S/C11H13NO3/c1-12-10(11(14)15-2)7-8-3-5-9(13)6-4-8/h3-6,10,13H,1,7H2,2H3/t10-/m0/s1
InChIKeyXHAWARHLVWXLRM-JTQLQIEISA-N
MW207.23 g/mol
LogP1.18
Rot. Bonds4

About methyl (2S)-3-(4-hydroxyphenyl)-2-(methylideneamino)propanoate

methyl (2S)-3-(4-hydroxyphenyl)-2-(methylideneamino)propanoate (PubChem CID 145050952) has the molecular formula C11H13NO3 and a molecular weight of 207.23 g/mol. Its IUPAC name is methyl (2S)-3-(4-hydroxyphenyl)-2-(methylideneamino)propanoate.

Molecular Properties

Compound Namemethyl (2S)-3-(4-hydroxyphenyl)-2-(methylideneamino)propanoate
PubChem CID145050952
Molecular FormulaC11H13NO3
Molecular Weight207.23 g/mol
Exact Mass207.09
IUPAC Namemethyl (2S)-3-(4-hydroxyphenyl)-2-(methylideneamino)propanoate
SMILESC=N[C@@H](Cc1ccc(O)cc1)C(=O)OC
InChIInChI=1S/C11H13NO3/c1-12-10(11(14)15-2)7-8-3-5-9(13)6-4-8/h3-6,10,13H,1,7H2,2H3/t10-/m0/s1
InChIKeyXHAWARHLVWXLRM-JTQLQIEISA-N
XLogP1.18
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.23
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

dimethyl 2-[(4-hydroxyphenyl)methyl]propanedioate
CID 54350942
methyl 2-amino-3-(4-hydroxyphenyl)propanoate
CID 144819630
methyl 2-[(4-hydroxyphenyl)methyl]butanoate
CID 22988421
methyl 2-[(4-hydroxyphenyl)methyl]-3-oxobutanoate
CID 54108522
methyl (2S)-2-[(4-hydroxyphenyl)methylideneamino]-3-phenylpropanoate
CID 135404719
methyl (2S)-2-(deuterioamino)-3-(4-hydroxyphenyl)propanoate
CID 162457084
methyl 2-[(4-hydroxyphenyl)methyl]heptanoate
CID 175479386
methyl (2S)-2-acetamido-3-(4-hydroxyphenyl)propanoate;hydrate
CID 56777278
methyl (2R)-2-[(4-hydroxyphenyl)methyl]heptanoate;hydrochloride
CID 175479387
methyl 3-ethoxyimino-2-[(4-hydroxyphenyl)methyl]butanoate
CID 143039907
methyl 3-(4-hydroxyphenyl)-2-(2-methoxy-2-oxoethoxy)propanoate
CID 11021883
methyl 2-azido-3-(4-methoxyphenyl)propanoate
CID 10444067

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-(4-hydroxyphenyl)-2-(methylideneamino)propanoate?
The IUPAC name of methyl (2S)-3-(4-hydroxyphenyl)-2-(methylideneamino)propanoate (CID 145050952) is methyl (2S)-3-(4-hydroxyphenyl)-2-(methylideneamino)propanoate.
What is the SMILES notation for methyl (2S)-3-(4-hydroxyphenyl)-2-(methylideneamino)propanoate?
The canonical SMILES for methyl (2S)-3-(4-hydroxyphenyl)-2-(methylideneamino)propanoate is C=N[C@@H](Cc1ccc(O)cc1)C(=O)OC.
What is the InChIKey of methyl (2S)-3-(4-hydroxyphenyl)-2-(methylideneamino)propanoate?
The InChIKey is XHAWARHLVWXLRM-JTQLQIEISA-N. The full InChI is InChI=1S/C11H13NO3/c1-12-10(11(14)15-2)7-8-3-5-9(13)6-4-8/h3-6,10,13H,1,7H2,2H3/t10-/m0/s1.
What are the key properties of methyl (2S)-3-(4-hydroxyphenyl)-2-(methylideneamino)propanoate?
methyl (2S)-3-(4-hydroxyphenyl)-2-(methylideneamino)propanoate has a molecular weight of 207.23 g/mol, XLogP of 1.18, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-(4-hydroxyphenyl)-2-(methylideneamino)propanoate is sourced from PubChem (CID 145050952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).