methyl 2-[4-[(4-cyano-2-methylphenyl)methyl]morpholin-2-yl]acetate

C16H20N2O3 — CID 114485245

IUPACmethyl 2-[4-[(4-cyano-2-methylphenyl)methyl]morpholin-2-yl]acetate
SMILESCOC(=O)CC1CN(Cc2ccc(C#N)cc2C)CCO1
InChIInChI=1S/C16H20N2O3/c1-12-7-13(9-17)3-4-14(12)10-18-5-6-21-15(11-18)8-16(19)20-2/h3-4,7,15H,5-6,8,10-11H2,1-2H3
InChIKeyRCFNGGSIDBRFOZ-UHFFFAOYSA-N
MW288.35 g/mol
LogP1.63
Rot. Bonds4

About methyl 2-[4-[(4-cyano-2-methylphenyl)methyl]morpholin-2-yl]acetate

methyl 2-[4-[(4-cyano-2-methylphenyl)methyl]morpholin-2-yl]acetate (PubChem CID 114485245) has the molecular formula C16H20N2O3 and a molecular weight of 288.35 g/mol. Its IUPAC name is methyl 2-[4-[(4-cyano-2-methylphenyl)methyl]morpholin-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[(4-cyano-2-methylphenyl)methyl]morpholin-2-yl]acetate
PubChem CID114485245
Molecular FormulaC16H20N2O3
Molecular Weight288.35 g/mol
Exact Mass288.15
IUPAC Namemethyl 2-[4-[(4-cyano-2-methylphenyl)methyl]morpholin-2-yl]acetate
SMILESCOC(=O)CC1CN(Cc2ccc(C#N)cc2C)CCO1
InChIInChI=1S/C16H20N2O3/c1-12-7-13(9-17)3-4-14(12)10-18-5-6-21-15(11-18)8-16(19)20-2/h3-4,7,15H,5-6,8,10-11H2,1-2H3
InChIKeyRCFNGGSIDBRFOZ-UHFFFAOYSA-N
XLogP1.63
TPSA62.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-[4-[(4-cyano-2-fluorophenyl)methyl]morpholin-2-yl]acetate
CID 79827334
methyl 2-[4-[(2,5-dimethylphenyl)methyl]morpholin-2-yl]acetate
CID 79822519
methyl 2-[4-[(3-cyano-2-fluorophenyl)methyl]morpholin-2-yl]acetate
CID 103886154
methyl 2-[(2R)-4-[(2-chlorophenyl)methyl]morpholin-2-yl]acetate
CID 97062552
methyl 2-[4-[(2,6-dichloro-3-pyridinyl)methyl]morpholin-2-yl]acetate
CID 104969525
methyl 2-[4-[[4-(aminomethyl)-2-fluorophenyl]methyl]morpholin-2-yl]acetate
CID 115533910
methyl 2-[4-[(3-methylphenyl)methyl]morpholin-2-yl]acetate
CID 79822269
methyl 2-[1-[(4-cyano-2-methylphenyl)methyl]piperidin-2-yl]acetate
CID 114485226
methyl 1-[(4-cyano-2-methylphenyl)methyl]-4-methylpyrrolidine-3-carboxylate
CID 114485238
4-[(3-hydroxyazetidin-1-yl)methyl]-3-methylbenzonitrile
CID 114485271
3-methyl-4-[[3-(methylamino)pyrrolidin-1-yl]methyl]benzonitrile
CID 114484948
methyl 2-[4-[(3-bromophenyl)methyl]morpholin-2-yl]acetate
CID 79822600

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[(4-cyano-2-methylphenyl)methyl]morpholin-2-yl]acetate?
The IUPAC name of methyl 2-[4-[(4-cyano-2-methylphenyl)methyl]morpholin-2-yl]acetate (CID 114485245) is methyl 2-[4-[(4-cyano-2-methylphenyl)methyl]morpholin-2-yl]acetate.
What is the SMILES notation for methyl 2-[4-[(4-cyano-2-methylphenyl)methyl]morpholin-2-yl]acetate?
The canonical SMILES for methyl 2-[4-[(4-cyano-2-methylphenyl)methyl]morpholin-2-yl]acetate is COC(=O)CC1CN(Cc2ccc(C#N)cc2C)CCO1.
What is the InChIKey of methyl 2-[4-[(4-cyano-2-methylphenyl)methyl]morpholin-2-yl]acetate?
The InChIKey is RCFNGGSIDBRFOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O3/c1-12-7-13(9-17)3-4-14(12)10-18-5-6-21-15(11-18)8-16(19)20-2/h3-4,7,15H,5-6,8,10-11H2,1-2H3.
What are the key properties of methyl 2-[4-[(4-cyano-2-methylphenyl)methyl]morpholin-2-yl]acetate?
methyl 2-[4-[(4-cyano-2-methylphenyl)methyl]morpholin-2-yl]acetate has a molecular weight of 288.35 g/mol, XLogP of 1.63, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[(4-cyano-2-methylphenyl)methyl]morpholin-2-yl]acetate is sourced from PubChem (CID 114485245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).