methyl 2-[cyanomethyl-[2-(4-fluorophenyl)-2-hydroxyethyl]amino]acetate

C13H15FN2O3 — CID 111757432

IUPACmethyl 2-[cyanomethyl-[2-(4-fluorophenyl)-2-hydroxyethyl]amino]acetate
SMILESCOC(=O)CN(CC#N)CC(O)c1ccc(F)cc1
InChIInChI=1S/C13H15FN2O3/c1-19-13(18)9-16(7-6-15)8-12(17)10-2-4-11(14)5-3-10/h2-5,12,17H,7-9H2,1H3
InChIKeyBTSYCKSGBHRDFX-UHFFFAOYSA-N
MW266.27 g/mol
LogP0.86
Rot. Bonds6

About methyl 2-[cyanomethyl-[2-(4-fluorophenyl)-2-hydroxyethyl]amino]acetate

methyl 2-[cyanomethyl-[2-(4-fluorophenyl)-2-hydroxyethyl]amino]acetate (PubChem CID 111757432) has the molecular formula C13H15FN2O3 and a molecular weight of 266.27 g/mol. Its IUPAC name is methyl 2-[cyanomethyl-[2-(4-fluorophenyl)-2-hydroxyethyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[cyanomethyl-[2-(4-fluorophenyl)-2-hydroxyethyl]amino]acetate
PubChem CID111757432
Molecular FormulaC13H15FN2O3
Molecular Weight266.27 g/mol
Exact Mass266.11
IUPAC Namemethyl 2-[cyanomethyl-[2-(4-fluorophenyl)-2-hydroxyethyl]amino]acetate
SMILESCOC(=O)CN(CC#N)CC(O)c1ccc(F)cc1
InChIInChI=1S/C13H15FN2O3/c1-19-13(18)9-16(7-6-15)8-12(17)10-2-4-11(14)5-3-10/h2-5,12,17H,7-9H2,1H3
InChIKeyBTSYCKSGBHRDFX-UHFFFAOYSA-N
XLogP0.86
TPSA73.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.27
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[ethyl-[2-(4-fluorophenyl)-2-hydroxyethyl]amino]acetonitrile
CID 110912728
methyl 2-[[2-(3-chlorophenyl)-2-hydroxyethyl]-(cyanomethyl)amino]acetate
CID 111757433
3-[[2-(4-fluorophenyl)-2-hydroxyethyl]-(3-methylbutyl)amino]propanenitrile
CID 111496675
methyl 5-(4-fluorophenyl)-5-hydroxy-3-oxopentanoate
CID 53235616
4-[2-[bis(cyanomethyl)amino]-1-hydroxyethyl]benzonitrile
CID 43288643
2-[[2-(4-fluorophenyl)-2-hydroxyethyl]-(2-methylpropyl)amino]-N,N-dimethylacetamide
CID 111462207
N-tert-butyl-2-[[2-(4-fluorophenyl)-2-hydroxyethyl]-(2-methylpropyl)amino]acetamide
CID 111462190
2-[cyanomethyl-[3-(4-fluorophenyl)-2-oxopropyl]amino]acetonitrile
CID 62051345
2-[ethyl(2-hydroxyethyl)amino]-1-(4-fluorophenyl)ethanol
CID 82215871
methyl 2-[[2-(4-fluorophenyl)-2-hydroxyethyl]amino]-2-methylpropanoate
CID 111109844
3-[cyanomethyl-[(4-fluorophenyl)methyl]amino]propanoic acid
CID 82328504
(2S)-1-[[(2S)-2-(4-fluorophenyl)-2-hydroxyethyl]-methylamino]-3-methoxypropan-2-ol
CID 100857627

Frequently Asked Questions

What is the IUPAC name of methyl 2-[cyanomethyl-[2-(4-fluorophenyl)-2-hydroxyethyl]amino]acetate?
The IUPAC name of methyl 2-[cyanomethyl-[2-(4-fluorophenyl)-2-hydroxyethyl]amino]acetate (CID 111757432) is methyl 2-[cyanomethyl-[2-(4-fluorophenyl)-2-hydroxyethyl]amino]acetate.
What is the SMILES notation for methyl 2-[cyanomethyl-[2-(4-fluorophenyl)-2-hydroxyethyl]amino]acetate?
The canonical SMILES for methyl 2-[cyanomethyl-[2-(4-fluorophenyl)-2-hydroxyethyl]amino]acetate is COC(=O)CN(CC#N)CC(O)c1ccc(F)cc1.
What is the InChIKey of methyl 2-[cyanomethyl-[2-(4-fluorophenyl)-2-hydroxyethyl]amino]acetate?
The InChIKey is BTSYCKSGBHRDFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN2O3/c1-19-13(18)9-16(7-6-15)8-12(17)10-2-4-11(14)5-3-10/h2-5,12,17H,7-9H2,1H3.
What are the key properties of methyl 2-[cyanomethyl-[2-(4-fluorophenyl)-2-hydroxyethyl]amino]acetate?
methyl 2-[cyanomethyl-[2-(4-fluorophenyl)-2-hydroxyethyl]amino]acetate has a molecular weight of 266.27 g/mol, XLogP of 0.86, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[cyanomethyl-[2-(4-fluorophenyl)-2-hydroxyethyl]amino]acetate is sourced from PubChem (CID 111757432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).