tert-butyl 2-[cyano(methylsulfonyl)methyl]-4-methylpiperidine-1-carboxylate

C14H24N2O4S — CID 116685366

IUPACtert-butyl 2-[cyano(methylsulfonyl)methyl]-4-methylpiperidine-1-carboxylate
SMILESCC1CCN(C(=O)OC(C)(C)C)C(C(C#N)S(C)(=O)=O)C1
InChIInChI=1S/C14H24N2O4S/c1-10-6-7-16(13(17)20-14(2,3)4)11(8-10)12(9-15)21(5,18)19/h10-12H,6-8H2,1-5H3
InChIKeyIQOVNPOEVRCDDD-UHFFFAOYSA-N
MW316.42 g/mol
LogP1.96
Rot. Bonds2

About tert-butyl 2-[cyano(methylsulfonyl)methyl]-4-methylpiperidine-1-carboxylate

tert-butyl 2-[cyano(methylsulfonyl)methyl]-4-methylpiperidine-1-carboxylate (PubChem CID 116685366) has the molecular formula C14H24N2O4S and a molecular weight of 316.42 g/mol. Its IUPAC name is tert-butyl 2-[cyano(methylsulfonyl)methyl]-4-methylpiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[cyano(methylsulfonyl)methyl]-4-methylpiperidine-1-carboxylate
PubChem CID116685366
Molecular FormulaC14H24N2O4S
Molecular Weight316.42 g/mol
Exact Mass316.15
IUPAC Nametert-butyl 2-[cyano(methylsulfonyl)methyl]-4-methylpiperidine-1-carboxylate
SMILESCC1CCN(C(=O)OC(C)(C)C)C(C(C#N)S(C)(=O)=O)C1
InChIInChI=1S/C14H24N2O4S/c1-10-6-7-16(13(17)20-14(2,3)4)11(8-10)12(9-15)21(5,18)19/h10-12H,6-8H2,1-5H3
InChIKeyIQOVNPOEVRCDDD-UHFFFAOYSA-N
XLogP1.96
TPSA87.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.42
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-O-tert-butyl 2-O-methyl 4-methylpiperidine-1,2-dicarboxylate
CID 21032095
(4R)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid
CID 58822358
tert-butyl (2R)-4-cyano-2-methylpiperidine-1-carboxylate
CID 155905122
tert-butyl 4-methyl-2-(1-oxo-1-thiophen-2-ylpropan-2-yl)piperidine-1-carboxylate
CID 104892469
tert-butyl 2-(dihydroxymethyl)piperidine-1-carboxylate
CID 140989424
tert-butyl (2R)-2-aminoazetidine-1-carboxylate
CID 25417768
tert-butyl 3-cyano-2-hydroxypyrrolidine-1-carboxylate
CID 129031348
tert-butyl (2R,3S)-2-ethyl-3-methylpyrrolidine-1-carboxylate
CID 170139098
tert-butyl 6-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1-carboxylate
CID 160788675
tert-butyl (2R,4S)-4-hydroxy-2-methylpiperidine-1-carboxylate
CID 18653318
(3R)-3-cyano-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 20828625
(2S)-3-cyano-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 69352248

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[cyano(methylsulfonyl)methyl]-4-methylpiperidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[cyano(methylsulfonyl)methyl]-4-methylpiperidine-1-carboxylate (CID 116685366) is tert-butyl 2-[cyano(methylsulfonyl)methyl]-4-methylpiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[cyano(methylsulfonyl)methyl]-4-methylpiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[cyano(methylsulfonyl)methyl]-4-methylpiperidine-1-carboxylate is CC1CCN(C(=O)OC(C)(C)C)C(C(C#N)S(C)(=O)=O)C1.
What is the InChIKey of tert-butyl 2-[cyano(methylsulfonyl)methyl]-4-methylpiperidine-1-carboxylate?
The InChIKey is IQOVNPOEVRCDDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N2O4S/c1-10-6-7-16(13(17)20-14(2,3)4)11(8-10)12(9-15)21(5,18)19/h10-12H,6-8H2,1-5H3.
What are the key properties of tert-butyl 2-[cyano(methylsulfonyl)methyl]-4-methylpiperidine-1-carboxylate?
tert-butyl 2-[cyano(methylsulfonyl)methyl]-4-methylpiperidine-1-carboxylate has a molecular weight of 316.42 g/mol, XLogP of 1.96, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[cyano(methylsulfonyl)methyl]-4-methylpiperidine-1-carboxylate is sourced from PubChem (CID 116685366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).