methyl 2-[[cyano-(3-methoxyphenyl)methyl]amino]acetate

C12H14N2O3 — CID 112500761

IUPACmethyl 2-[[cyano-(3-methoxyphenyl)methyl]amino]acetate
SMILESCOC(=O)CNC(C#N)c1cccc(OC)c1
InChIInChI=1S/C12H14N2O3/c1-16-10-5-3-4-9(6-10)11(7-13)14-8-12(15)17-2/h3-6,11,14H,8H2,1-2H3
InChIKeyVXGRHNOWDGLDEH-UHFFFAOYSA-N
MW234.25 g/mol
LogP1.02
Rot. Bonds5

About methyl 2-[[cyano-(3-methoxyphenyl)methyl]amino]acetate

methyl 2-[[cyano-(3-methoxyphenyl)methyl]amino]acetate (PubChem CID 112500761) has the molecular formula C12H14N2O3 and a molecular weight of 234.25 g/mol. Its IUPAC name is methyl 2-[[cyano-(3-methoxyphenyl)methyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[cyano-(3-methoxyphenyl)methyl]amino]acetate
PubChem CID112500761
Molecular FormulaC12H14N2O3
Molecular Weight234.25 g/mol
Exact Mass234.10
IUPAC Namemethyl 2-[[cyano-(3-methoxyphenyl)methyl]amino]acetate
SMILESCOC(=O)CNC(C#N)c1cccc(OC)c1
InChIInChI=1S/C12H14N2O3/c1-16-10-5-3-4-9(6-10)11(7-13)14-8-12(15)17-2/h3-6,11,14H,8H2,1-2H3
InChIKeyVXGRHNOWDGLDEH-UHFFFAOYSA-N
XLogP1.02
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(3-methoxyphenyl)-2-(3-methylbutylamino)acetonitrile
CID 112500762
2-(cyclopropylmethylamino)-2-(3-methoxyphenyl)acetonitrile
CID 60997226
ethyl 2-[[cyano-(4-methoxyphenyl)methyl]amino]acetate
CID 91664091
2-[(2-fluorophenyl)methylamino]-2-(3-methoxyphenyl)acetonitrile
CID 82019839
2-(3-methoxyanilino)-2-(3-methoxyphenyl)acetonitrile
CID 60990435
(2S)-2-(3-methoxyphenyl)-3-oxobutanenitrile
CID 6928256
methyl 3-(dimethylamino)-3-(3-methoxyphenyl)propanoate
CID 116910243
methyl 4-hydroxy-4-(3-methoxyphenyl)butanoate
CID 60732490
2-[[cyano-(3-hydroxyphenyl)methyl]amino]acetic acid
CID 84816456
2-(3-methoxyphenyl)-4-methyl-3-oxopentanenitrile
CID 61262930
methyl (3R)-3-(3-methoxyphenyl)-3-(tetrazol-1-yl)propanoate
CID 125449079
5-cyano-2-ethyl-5-(3-methoxyphenyl)pentanoic acid
CID 70551832

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[cyano-(3-methoxyphenyl)methyl]amino]acetate?
The IUPAC name of methyl 2-[[cyano-(3-methoxyphenyl)methyl]amino]acetate (CID 112500761) is methyl 2-[[cyano-(3-methoxyphenyl)methyl]amino]acetate.
What is the SMILES notation for methyl 2-[[cyano-(3-methoxyphenyl)methyl]amino]acetate?
The canonical SMILES for methyl 2-[[cyano-(3-methoxyphenyl)methyl]amino]acetate is COC(=O)CNC(C#N)c1cccc(OC)c1.
What is the InChIKey of methyl 2-[[cyano-(3-methoxyphenyl)methyl]amino]acetate?
The InChIKey is VXGRHNOWDGLDEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O3/c1-16-10-5-3-4-9(6-10)11(7-13)14-8-12(15)17-2/h3-6,11,14H,8H2,1-2H3.
What are the key properties of methyl 2-[[cyano-(3-methoxyphenyl)methyl]amino]acetate?
methyl 2-[[cyano-(3-methoxyphenyl)methyl]amino]acetate has a molecular weight of 234.25 g/mol, XLogP of 1.02, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[cyano-(3-methoxyphenyl)methyl]amino]acetate is sourced from PubChem (CID 112500761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).