methyl (2R)-1-[(4-cyano-2-methylphenyl)methyl]piperidine-2-carboxylate

C16H20N2O2 — CID 104930222

IUPACmethyl (2R)-1-[(4-cyano-2-methylphenyl)methyl]piperidine-2-carboxylate
SMILESCOC(=O)[C@H]1CCCCN1Cc1ccc(C#N)cc1C
InChIInChI=1S/C16H20N2O2/c1-12-9-13(10-17)6-7-14(12)11-18-8-4-3-5-15(18)16(19)20-2/h6-7,9,15H,3-5,8,11H2,1-2H3/t15-/m1/s1
InChIKeyMHZWMJPLYQZMNZ-OAHLLOKOSA-N
MW272.35 g/mol
LogP2.39
Rot. Bonds3

About methyl (2R)-1-[(4-cyano-2-methylphenyl)methyl]piperidine-2-carboxylate

methyl (2R)-1-[(4-cyano-2-methylphenyl)methyl]piperidine-2-carboxylate (PubChem CID 104930222) has the molecular formula C16H20N2O2 and a molecular weight of 272.35 g/mol. Its IUPAC name is methyl (2R)-1-[(4-cyano-2-methylphenyl)methyl]piperidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R)-1-[(4-cyano-2-methylphenyl)methyl]piperidine-2-carboxylate
PubChem CID104930222
Molecular FormulaC16H20N2O2
Molecular Weight272.35 g/mol
Exact Mass272.15
IUPAC Namemethyl (2R)-1-[(4-cyano-2-methylphenyl)methyl]piperidine-2-carboxylate
SMILESCOC(=O)[C@H]1CCCCN1Cc1ccc(C#N)cc1C
InChIInChI=1S/C16H20N2O2/c1-12-9-13(10-17)6-7-14(12)11-18-8-4-3-5-15(18)16(19)20-2/h6-7,9,15H,3-5,8,11H2,1-2H3/t15-/m1/s1
InChIKeyMHZWMJPLYQZMNZ-OAHLLOKOSA-N
XLogP2.39
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.35
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[1-[(4-cyano-2-methylphenyl)methyl]piperidin-2-yl]acetate
CID 114485226
methyl 1-[(3-cyano-2-fluorophenyl)methyl]piperidine-2-carboxylate
CID 103911994
4-[(2-acetylpiperidin-1-yl)methyl]-3-fluorobenzonitrile
CID 55259106
3-methyl-4-[(2-methylpyrrolidin-1-yl)methyl]benzonitrile
CID 114481019
methyl 1-[(4-cyano-2-methylphenyl)methyl]-4-methylpyrrolidine-3-carboxylate
CID 114485238
1-[(4-cyano-2-methylphenyl)methyl]-4-ethylpiperidine-2-carboxylic acid
CID 114484692
4-[(4-cyano-2-methylphenyl)methyl]-N-methylmorpholine-3-carboxamide
CID 114481288
methyl 1-[(3-cyano-2-fluorophenyl)methyl]pyrrolidine-2-carboxylate
CID 103886139
ethyl 1-[(4-cyano-2-methylphenyl)methyl]piperidine-3-carboxylate
CID 114480965
methyl 1-[(2-chloro-4-nitrophenyl)methyl]piperidine-2-carboxylate
CID 115536949
methyl 1-benzylpiperidine-2-carboxylate
CID 10443988
methyl (2R)-1-[(2-bromophenyl)methyl]piperidine-2-carboxylate
CID 79833485

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-1-[(4-cyano-2-methylphenyl)methyl]piperidine-2-carboxylate?
The IUPAC name of methyl (2R)-1-[(4-cyano-2-methylphenyl)methyl]piperidine-2-carboxylate (CID 104930222) is methyl (2R)-1-[(4-cyano-2-methylphenyl)methyl]piperidine-2-carboxylate.
What is the SMILES notation for methyl (2R)-1-[(4-cyano-2-methylphenyl)methyl]piperidine-2-carboxylate?
The canonical SMILES for methyl (2R)-1-[(4-cyano-2-methylphenyl)methyl]piperidine-2-carboxylate is COC(=O)[C@H]1CCCCN1Cc1ccc(C#N)cc1C.
What is the InChIKey of methyl (2R)-1-[(4-cyano-2-methylphenyl)methyl]piperidine-2-carboxylate?
The InChIKey is MHZWMJPLYQZMNZ-OAHLLOKOSA-N. The full InChI is InChI=1S/C16H20N2O2/c1-12-9-13(10-17)6-7-14(12)11-18-8-4-3-5-15(18)16(19)20-2/h6-7,9,15H,3-5,8,11H2,1-2H3/t15-/m1/s1.
What are the key properties of methyl (2R)-1-[(4-cyano-2-methylphenyl)methyl]piperidine-2-carboxylate?
methyl (2R)-1-[(4-cyano-2-methylphenyl)methyl]piperidine-2-carboxylate has a molecular weight of 272.35 g/mol, XLogP of 2.39, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-1-[(4-cyano-2-methylphenyl)methyl]piperidine-2-carboxylate is sourced from PubChem (CID 104930222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).