methyl (2S,4R)-2-cyano-4-methylpiperidine-1-carboxylate

C9H14N2O2 — CID 25198036

IUPACmethyl (2S,4R)-2-cyano-4-methylpiperidine-1-carboxylate
SMILESCOC(=O)N1CC[C@@H](C)C[C@H]1C#N
InChIInChI=1S/C9H14N2O2/c1-7-3-4-11(9(12)13-2)8(5-7)6-10/h7-8H,3-5H2,1-2H3/t7-,8+/m1/s1
InChIKeyNEEFUEXGHLTNSZ-SFYZADRCSA-N
MW182.22 g/mol
LogP1.38
Rot. Bonds

About methyl (2S,4R)-2-cyano-4-methylpiperidine-1-carboxylate

methyl (2S,4R)-2-cyano-4-methylpiperidine-1-carboxylate (PubChem CID 25198036) has the molecular formula C9H14N2O2 and a molecular weight of 182.22 g/mol. Its IUPAC name is methyl (2S,4R)-2-cyano-4-methylpiperidine-1-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4R)-2-cyano-4-methylpiperidine-1-carboxylate
PubChem CID25198036
Molecular FormulaC9H14N2O2
Molecular Weight182.22 g/mol
Exact Mass182.11
IUPAC Namemethyl (2S,4R)-2-cyano-4-methylpiperidine-1-carboxylate
SMILESCOC(=O)N1CC[C@@H](C)C[C@H]1C#N
InChIInChI=1S/C9H14N2O2/c1-7-3-4-11(9(12)13-2)8(5-7)6-10/h7-8H,3-5H2,1-2H3/t7-,8+/m1/s1
InChIKeyNEEFUEXGHLTNSZ-SFYZADRCSA-N
XLogP1.38
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2,4-dimethylpiperidine-1-carboxylate
CID 115643665
methyl (2S,4R)-2,4-dimethylpiperidine-1-carboxylate
CID 145048176
methyl 2-cyanopiperazine-1-carboxylate
CID 79091281
methyl 3-(cyanomethyl)-2-methylpyrrolidine-1-carboxylate
CID 83846725
(2S,4S)-1-[(2S)-2-amino-2-(1-bicyclo[2.2.1]heptanyl)acetyl]-4-methylpiperidine-2-carbonitrile
CID 121336015
methyl (2S,4R)-4-[tert-butyl(diphenyl)silyl]oxy-2-cyanopiperidine-1-carboxylate
CID 101209477
methyl 2-methoxyazetidine-1-carboxylate
CID 139914058
ethane;methyl 4-methoxy-2-methylpiperidine-1-carboxylate
CID 164564582
methyl 3-cyano-2-methyl-4-oxopyrrolidine-1-carboxylate
CID 83846711
methyl 2-(hydroxymethyl)-3-methylpyrrolidine-1-carboxylate
CID 102738593
1-O-tert-butyl 2-O-methyl 4-methylpiperidine-1,2-dicarboxylate
CID 21032095
3-(2,4-dimethylpiperidin-1-yl)-2-methyl-3-oxopropanenitrile
CID 62332512

Frequently Asked Questions

What is the IUPAC name of methyl (2S,4R)-2-cyano-4-methylpiperidine-1-carboxylate?
The IUPAC name of methyl (2S,4R)-2-cyano-4-methylpiperidine-1-carboxylate (CID 25198036) is methyl (2S,4R)-2-cyano-4-methylpiperidine-1-carboxylate.
What is the SMILES notation for methyl (2S,4R)-2-cyano-4-methylpiperidine-1-carboxylate?
The canonical SMILES for methyl (2S,4R)-2-cyano-4-methylpiperidine-1-carboxylate is COC(=O)N1CC[C@@H](C)C[C@H]1C#N.
What is the InChIKey of methyl (2S,4R)-2-cyano-4-methylpiperidine-1-carboxylate?
The InChIKey is NEEFUEXGHLTNSZ-SFYZADRCSA-N. The full InChI is InChI=1S/C9H14N2O2/c1-7-3-4-11(9(12)13-2)8(5-7)6-10/h7-8H,3-5H2,1-2H3/t7-,8+/m1/s1.
What are the key properties of methyl (2S,4R)-2-cyano-4-methylpiperidine-1-carboxylate?
methyl (2S,4R)-2-cyano-4-methylpiperidine-1-carboxylate has a molecular weight of 182.22 g/mol, XLogP of 1.38, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4R)-2-cyano-4-methylpiperidine-1-carboxylate is sourced from PubChem (CID 25198036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).