methyl 2-[[2-(3-chlorophenyl)-2-hydroxyethyl]-(cyanomethyl)amino]acetate

C13H15ClN2O3 — CID 111757433

IUPACmethyl 2-[[2-(3-chlorophenyl)-2-hydroxyethyl]-(cyanomethyl)amino]acetate
SMILESCOC(=O)CN(CC#N)CC(O)c1cccc(Cl)c1
InChIInChI=1S/C13H15ClN2O3/c1-19-13(18)9-16(6-5-15)8-12(17)10-3-2-4-11(14)7-10/h2-4,7,12,17H,6,8-9H2,1H3
InChIKeyFEDHKCSMOXMXGU-UHFFFAOYSA-N
MW282.73 g/mol
LogP1.37
Rot. Bonds6

About methyl 2-[[2-(3-chlorophenyl)-2-hydroxyethyl]-(cyanomethyl)amino]acetate

methyl 2-[[2-(3-chlorophenyl)-2-hydroxyethyl]-(cyanomethyl)amino]acetate (PubChem CID 111757433) has the molecular formula C13H15ClN2O3 and a molecular weight of 282.73 g/mol. Its IUPAC name is methyl 2-[[2-(3-chlorophenyl)-2-hydroxyethyl]-(cyanomethyl)amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[2-(3-chlorophenyl)-2-hydroxyethyl]-(cyanomethyl)amino]acetate
PubChem CID111757433
Molecular FormulaC13H15ClN2O3
Molecular Weight282.73 g/mol
Exact Mass282.08
IUPAC Namemethyl 2-[[2-(3-chlorophenyl)-2-hydroxyethyl]-(cyanomethyl)amino]acetate
SMILESCOC(=O)CN(CC#N)CC(O)c1cccc(Cl)c1
InChIInChI=1S/C13H15ClN2O3/c1-19-13(18)9-16(6-5-15)8-12(17)10-3-2-4-11(14)7-10/h2-4,7,12,17H,6,8-9H2,1H3
InChIKeyFEDHKCSMOXMXGU-UHFFFAOYSA-N
XLogP1.37
TPSA73.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.73
LogP ≤ 51.37
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

methyl 2-[cyanomethyl-[2-(4-fluorophenyl)-2-hydroxyethyl]amino]acetate
CID 111757432
methyl (3R)-3-(3-chlorophenyl)-3-hydroxypropanoate
CID 15081586
2-[cyanomethyl-[2-hydroxy-2-(3-methoxyphenyl)ethyl]amino]acetonitrile
CID 81137106
methyl 2-[(3-chlorophenyl)methyl-(2-methoxy-2-oxoethyl)amino]acetate
CID 62952814
3-(3-chlorophenyl)-3-hydroxypropanenitrile
CID 13004554
tert-butyl N-[2-(3-chlorophenyl)-2-hydroxyethyl]-N-[1-(cyanomethyl)cyclopropyl]carbamate
CID 168982432
methyl 2-[4-[1-[benzyl-[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propan-2-yl]phenoxy]acetate
CID 70482601
methyl (2R)-2-[(2-chloroacetyl)-[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propanoate
CID 139647175
3-[[2-(3-chlorophenyl)-2-hydroxyethyl]-(furan-2-ylmethyl)amino]propanenitrile
CID 3854860
methyl 3-[[2-(3-chlorophenyl)-2-hydroxyethyl]-cyclopropylamino]-2-methylpropanoate
CID 111487699
methyl 2-[2-(3-chlorophenoxy)ethyl-(2-methoxy-2-oxoethyl)amino]acetate
CID 62954669
methyl (2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propanoate
CID 139647161

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(3-chlorophenyl)-2-hydroxyethyl]-(cyanomethyl)amino]acetate?
The IUPAC name of methyl 2-[[2-(3-chlorophenyl)-2-hydroxyethyl]-(cyanomethyl)amino]acetate (CID 111757433) is methyl 2-[[2-(3-chlorophenyl)-2-hydroxyethyl]-(cyanomethyl)amino]acetate.
What is the SMILES notation for methyl 2-[[2-(3-chlorophenyl)-2-hydroxyethyl]-(cyanomethyl)amino]acetate?
The canonical SMILES for methyl 2-[[2-(3-chlorophenyl)-2-hydroxyethyl]-(cyanomethyl)amino]acetate is COC(=O)CN(CC#N)CC(O)c1cccc(Cl)c1.
What is the InChIKey of methyl 2-[[2-(3-chlorophenyl)-2-hydroxyethyl]-(cyanomethyl)amino]acetate?
The InChIKey is FEDHKCSMOXMXGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2O3/c1-19-13(18)9-16(6-5-15)8-12(17)10-3-2-4-11(14)7-10/h2-4,7,12,17H,6,8-9H2,1H3.
What are the key properties of methyl 2-[[2-(3-chlorophenyl)-2-hydroxyethyl]-(cyanomethyl)amino]acetate?
methyl 2-[[2-(3-chlorophenyl)-2-hydroxyethyl]-(cyanomethyl)amino]acetate has a molecular weight of 282.73 g/mol, XLogP of 1.37, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-(3-chlorophenyl)-2-hydroxyethyl]-(cyanomethyl)amino]acetate is sourced from PubChem (CID 111757433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).