methyl 2-[1-[(4-cyano-2-methylphenyl)methyl]piperidin-2-yl]acetate

C17H22N2O2 — CID 114485226

IUPACmethyl 2-[1-[(4-cyano-2-methylphenyl)methyl]piperidin-2-yl]acetate
SMILESCOC(=O)CC1CCCCN1Cc1ccc(C#N)cc1C
InChIInChI=1S/C17H22N2O2/c1-13-9-14(11-18)6-7-15(13)12-19-8-4-3-5-16(19)10-17(20)21-2/h6-7,9,16H,3-5,8,10,12H2,1-2H3
InChIKeySBROXNBZNZYBGF-UHFFFAOYSA-N
MW286.38 g/mol
LogP2.78
Rot. Bonds4

About methyl 2-[1-[(4-cyano-2-methylphenyl)methyl]piperidin-2-yl]acetate

methyl 2-[1-[(4-cyano-2-methylphenyl)methyl]piperidin-2-yl]acetate (PubChem CID 114485226) has the molecular formula C17H22N2O2 and a molecular weight of 286.38 g/mol. Its IUPAC name is methyl 2-[1-[(4-cyano-2-methylphenyl)methyl]piperidin-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[1-[(4-cyano-2-methylphenyl)methyl]piperidin-2-yl]acetate
PubChem CID114485226
Molecular FormulaC17H22N2O2
Molecular Weight286.38 g/mol
Exact Mass286.17
IUPAC Namemethyl 2-[1-[(4-cyano-2-methylphenyl)methyl]piperidin-2-yl]acetate
SMILESCOC(=O)CC1CCCCN1Cc1ccc(C#N)cc1C
InChIInChI=1S/C17H22N2O2/c1-13-9-14(11-18)6-7-15(13)12-19-8-4-3-5-16(19)10-17(20)21-2/h6-7,9,16H,3-5,8,10,12H2,1-2H3
InChIKeySBROXNBZNZYBGF-UHFFFAOYSA-N
XLogP2.78
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.38
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (2R)-1-[(4-cyano-2-methylphenyl)methyl]piperidine-2-carboxylate
CID 104930222
2-[1-[(4-cyano-2-fluorophenyl)methyl]piperidin-2-yl]acetic acid
CID 61009992
methyl 2-[(2S)-1-[(2-cyano-5-fluorophenyl)methyl]pyrrolidin-2-yl]acetate
CID 129397792
methyl 2-[(2R)-1-[(2-cyano-5-fluorophenyl)methyl]pyrrolidin-2-yl]acetate
CID 129397793
4-fluoro-3-[[2-(2-oxopropyl)piperidin-1-yl]methyl]benzonitrile
CID 79539115
methyl 3-[[2-(2-methoxy-2-oxoethyl)piperidin-1-yl]methyl]furan-2-carboxylate
CID 61361829
methyl 2-[1-[(3,5-dimethylphenyl)methyl]piperidin-2-yl]acetate
CID 62026011
methyl 2-[4-[(4-cyano-2-methylphenyl)methyl]morpholin-2-yl]acetate
CID 114485245
3-methyl-4-[(2-methylpyrrolidin-1-yl)methyl]benzonitrile
CID 114481019
methyl 2-[1-[(2-bromo-5-methoxyphenyl)methyl]piperidin-2-yl]acetate
CID 65327147
2-[4-[(4-cyano-2-methylphenyl)methyl]thiomorpholin-3-yl]acetic acid
CID 114484659
methyl 2-[1-[(3,4-difluorophenyl)methyl]piperidin-2-yl]acetate
CID 78969714

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-[(4-cyano-2-methylphenyl)methyl]piperidin-2-yl]acetate?
The IUPAC name of methyl 2-[1-[(4-cyano-2-methylphenyl)methyl]piperidin-2-yl]acetate (CID 114485226) is methyl 2-[1-[(4-cyano-2-methylphenyl)methyl]piperidin-2-yl]acetate.
What is the SMILES notation for methyl 2-[1-[(4-cyano-2-methylphenyl)methyl]piperidin-2-yl]acetate?
The canonical SMILES for methyl 2-[1-[(4-cyano-2-methylphenyl)methyl]piperidin-2-yl]acetate is COC(=O)CC1CCCCN1Cc1ccc(C#N)cc1C.
What is the InChIKey of methyl 2-[1-[(4-cyano-2-methylphenyl)methyl]piperidin-2-yl]acetate?
The InChIKey is SBROXNBZNZYBGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O2/c1-13-9-14(11-18)6-7-15(13)12-19-8-4-3-5-16(19)10-17(20)21-2/h6-7,9,16H,3-5,8,10,12H2,1-2H3.
What are the key properties of methyl 2-[1-[(4-cyano-2-methylphenyl)methyl]piperidin-2-yl]acetate?
methyl 2-[1-[(4-cyano-2-methylphenyl)methyl]piperidin-2-yl]acetate has a molecular weight of 286.38 g/mol, XLogP of 2.78, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-[(4-cyano-2-methylphenyl)methyl]piperidin-2-yl]acetate is sourced from PubChem (CID 114485226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).