methyl 2-[(4-cyanophenyl)-hydroxymethyl]but-3-enoate

C13H13NO3 — CID 14318910

IUPACmethyl 2-[(4-cyanophenyl)-hydroxymethyl]but-3-enoate
SMILESC=CC(C(=O)OC)C(O)c1ccc(C#N)cc1
InChIInChI=1S/C13H13NO3/c1-3-11(13(16)17-2)12(15)10-6-4-9(8-14)5-7-10/h3-7,11-12,15H,1H2,2H3
InChIKeyRLOLMEATWHQNIB-UHFFFAOYSA-N
MW231.25 g/mol
LogP1.57
Rot. Bonds4

About methyl 2-[(4-cyanophenyl)-hydroxymethyl]but-3-enoate

methyl 2-[(4-cyanophenyl)-hydroxymethyl]but-3-enoate (PubChem CID 14318910) has the molecular formula C13H13NO3 and a molecular weight of 231.25 g/mol. Its IUPAC name is methyl 2-[(4-cyanophenyl)-hydroxymethyl]but-3-enoate.

Molecular Properties

Compound Namemethyl 2-[(4-cyanophenyl)-hydroxymethyl]but-3-enoate
PubChem CID14318910
Molecular FormulaC13H13NO3
Molecular Weight231.25 g/mol
Exact Mass231.09
IUPAC Namemethyl 2-[(4-cyanophenyl)-hydroxymethyl]but-3-enoate
SMILESC=CC(C(=O)OC)C(O)c1ccc(C#N)cc1
InChIInChI=1S/C13H13NO3/c1-3-11(13(16)17-2)12(15)10-6-4-9(8-14)5-7-10/h3-7,11-12,15H,1H2,2H3
InChIKeyRLOLMEATWHQNIB-UHFFFAOYSA-N
XLogP1.57
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl (2R)-2-amino-2-(4-cyanophenyl)acetate
CID 58916884
4-[(1R,2S)-2-(4-cyanophenyl)-1,2-dihydroxyethyl]benzonitrile
CID 10912374
methyl (2S)-2-[1-(4-cyanophenyl)ethylamino]propanoate
CID 43723691
methyl 2-[acetyl(methyl)amino]-2-(4-cyanophenyl)acetate
CID 101373466
methyl 3-amino-3-(4-cyanophenyl)propanoate
CID 2769464
methyl 2-(4-cyanoanilino)propanoate
CID 43515132
methyl (3S)-3-amino-3-(4-cyanophenyl)-2,2-dimethylpropanoate
CID 171245582
4-[(1S)-1-aminoprop-2-enyl]benzonitrile;hydrochloride
CID 171217684
4-[(1R)-1-aminoprop-2-enyl]benzonitrile;hydrochloride
CID 171198176
methyl 2-[1-(4-cyanophenyl)ethylamino]-4-methylpentanoate
CID 43689035
methyl 2-bromo-3-(3-cyanophenyl)-3-hydroxypropanoate
CID 139886311
N-but-3-en-2-yl-4-cyanobenzamide
CID 115692147

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-cyanophenyl)-hydroxymethyl]but-3-enoate?
The IUPAC name of methyl 2-[(4-cyanophenyl)-hydroxymethyl]but-3-enoate (CID 14318910) is methyl 2-[(4-cyanophenyl)-hydroxymethyl]but-3-enoate.
What is the SMILES notation for methyl 2-[(4-cyanophenyl)-hydroxymethyl]but-3-enoate?
The canonical SMILES for methyl 2-[(4-cyanophenyl)-hydroxymethyl]but-3-enoate is C=CC(C(=O)OC)C(O)c1ccc(C#N)cc1.
What is the InChIKey of methyl 2-[(4-cyanophenyl)-hydroxymethyl]but-3-enoate?
The InChIKey is RLOLMEATWHQNIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO3/c1-3-11(13(16)17-2)12(15)10-6-4-9(8-14)5-7-10/h3-7,11-12,15H,1H2,2H3.
What are the key properties of methyl 2-[(4-cyanophenyl)-hydroxymethyl]but-3-enoate?
methyl 2-[(4-cyanophenyl)-hydroxymethyl]but-3-enoate has a molecular weight of 231.25 g/mol, XLogP of 1.57, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-cyanophenyl)-hydroxymethyl]but-3-enoate is sourced from PubChem (CID 14318910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).