methyl 1-(2-cyano-5-methylphenyl)piperidine-2-carboxylate

C15H18N2O2 — CID 115534548

IUPACmethyl 1-(2-cyano-5-methylphenyl)piperidine-2-carboxylate
SMILESCOC(=O)C1CCCCN1c1cc(C)ccc1C#N
InChIInChI=1S/C15H18N2O2/c1-11-6-7-12(10-16)14(9-11)17-8-4-3-5-13(17)15(18)19-2/h6-7,9,13H,3-5,8H2,1-2H3
InChIKeyKRBSMHKYYYKCEU-UHFFFAOYSA-N
MW258.32 g/mol
LogP2.40
Rot. Bonds2

About methyl 1-(2-cyano-5-methylphenyl)piperidine-2-carboxylate

methyl 1-(2-cyano-5-methylphenyl)piperidine-2-carboxylate (PubChem CID 115534548) has the molecular formula C15H18N2O2 and a molecular weight of 258.32 g/mol. Its IUPAC name is methyl 1-(2-cyano-5-methylphenyl)piperidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-(2-cyano-5-methylphenyl)piperidine-2-carboxylate
PubChem CID115534548
Molecular FormulaC15H18N2O2
Molecular Weight258.32 g/mol
Exact Mass258.14
IUPAC Namemethyl 1-(2-cyano-5-methylphenyl)piperidine-2-carboxylate
SMILESCOC(=O)C1CCCCN1c1cc(C)ccc1C#N
InChIInChI=1S/C15H18N2O2/c1-11-6-7-12(10-16)14(9-11)17-8-4-3-5-13(17)15(18)19-2/h6-7,9,13H,3-5,8H2,1-2H3
InChIKeyKRBSMHKYYYKCEU-UHFFFAOYSA-N
XLogP2.40
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 1-(2-cyano-4-methylphenyl)piperidine-2-carboxylate
CID 107927702
ethyl 1-(5-chloro-2-cyanophenyl)piperidine-2-carboxylate
CID 63093053
1-(2-cyano-4-methylphenyl)piperidine-2-carboxylic acid
CID 107926576
methyl 1-(4-cyanophenyl)piperidine-2-carboxylate
CID 113330492
1-(5-chloro-2-cyanophenyl)-N-methylpiperidine-2-carboxamide
CID 63094081
1-(2-cyano-5-methoxyphenyl)pyrrolidine-2-carboxylic acid
CID 81300236
methyl 1-(4-cyano-2-nitrophenyl)pyrrolidine-2-carboxylate
CID 62006998
methyl 1-(4-cyano-2,6-difluorophenyl)piperidine-2-carboxylate
CID 115534551
methyl 1-(2-cyano-3-methylphenyl)azetidine-2-carboxylate
CID 107802149
methyl 1-(3-cyanopyrazin-2-yl)piperidine-2-carboxylate
CID 115534569
methyl 1-(3-cyanophenyl)pyrrolidine-2-carboxylate
CID 72637225
methyl (2S)-1-(2,4-dinitrophenyl)pyrrolidine-2-carboxylate
CID 12826384

Frequently Asked Questions

What is the IUPAC name of methyl 1-(2-cyano-5-methylphenyl)piperidine-2-carboxylate?
The IUPAC name of methyl 1-(2-cyano-5-methylphenyl)piperidine-2-carboxylate (CID 115534548) is methyl 1-(2-cyano-5-methylphenyl)piperidine-2-carboxylate.
What is the SMILES notation for methyl 1-(2-cyano-5-methylphenyl)piperidine-2-carboxylate?
The canonical SMILES for methyl 1-(2-cyano-5-methylphenyl)piperidine-2-carboxylate is COC(=O)C1CCCCN1c1cc(C)ccc1C#N.
What is the InChIKey of methyl 1-(2-cyano-5-methylphenyl)piperidine-2-carboxylate?
The InChIKey is KRBSMHKYYYKCEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O2/c1-11-6-7-12(10-16)14(9-11)17-8-4-3-5-13(17)15(18)19-2/h6-7,9,13H,3-5,8H2,1-2H3.
What are the key properties of methyl 1-(2-cyano-5-methylphenyl)piperidine-2-carboxylate?
methyl 1-(2-cyano-5-methylphenyl)piperidine-2-carboxylate has a molecular weight of 258.32 g/mol, XLogP of 2.40, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(2-cyano-5-methylphenyl)piperidine-2-carboxylate is sourced from PubChem (CID 115534548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).