1-O-tert-butyl 2-O-methyl 2-cyanopiperidine-1,2-dicarboxylate

C13H20N2O4 — CID 102530085

IUPAC1-O-tert-butyl 2-O-methyl 2-cyanopiperidine-1,2-dicarboxylate
SMILESCOC(=O)C1(C#N)CCCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C13H20N2O4/c1-12(2,3)19-11(17)15-8-6-5-7-13(15,9-14)10(16)18-4/h5-8H2,1-4H3
InChIKeyYTCXWOCJDURSTH-UHFFFAOYSA-N
MW268.31 g/mol
LogP1.84
Rot. Bonds1

About 1-O-tert-butyl 2-O-methyl 2-cyanopiperidine-1,2-dicarboxylate

1-O-tert-butyl 2-O-methyl 2-cyanopiperidine-1,2-dicarboxylate (PubChem CID 102530085) has the molecular formula C13H20N2O4 and a molecular weight of 268.31 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-methyl 2-cyanopiperidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-methyl 2-cyanopiperidine-1,2-dicarboxylate
PubChem CID102530085
Molecular FormulaC13H20N2O4
Molecular Weight268.31 g/mol
Exact Mass268.14
IUPAC Name1-O-tert-butyl 2-O-methyl 2-cyanopiperidine-1,2-dicarboxylate
SMILESCOC(=O)C1(C#N)CCCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C13H20N2O4/c1-12(2,3)19-11(17)15-8-6-5-7-13(15,9-14)10(16)18-4/h5-8H2,1-4H3
InChIKeyYTCXWOCJDURSTH-UHFFFAOYSA-N
XLogP1.84
TPSA79.63 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-O-tert-butyl 2-O-methyl 2-(2-hydroxyethyl)piperidine-1,2-dicarboxylate
CID 139654810
1-O-tert-butyl 2-O-methyl 2-acetylpyrrolidine-1,2-dicarboxylate
CID 90330161
1-O-tert-butyl 2-O-methyl 2-sulfanylpyrrolidine-1,2-dicarboxylate
CID 150937032
tert-butyl 2-cyano-2-(cyclopropylmethyl)piperidine-1-carboxylate
CID 172909035
tert-butyl (2R)-2-(2-chloroethyl)-2-cyanopyrrolidine-1-carboxylate
CID 86328278
tert-butyl 2-amino-2-methylpiperidine-1-carboxylate
CID 69118170
2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid
CID 42614787
(2R)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid
CID 27281688
ditert-butyl 2-methylpyrrolidine-1,2-dicarboxylate
CID 68574402
2-amino-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid
CID 175733208
tert-butyl 1,5-diazaspiro[3.5]nonane-5-carboxylate
CID 71741473
(2S)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylate
CID 27281685

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-methyl 2-cyanopiperidine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-methyl 2-cyanopiperidine-1,2-dicarboxylate (CID 102530085) is 1-O-tert-butyl 2-O-methyl 2-cyanopiperidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-methyl 2-cyanopiperidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-methyl 2-cyanopiperidine-1,2-dicarboxylate is COC(=O)C1(C#N)CCCCN1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 2-O-methyl 2-cyanopiperidine-1,2-dicarboxylate?
The InChIKey is YTCXWOCJDURSTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O4/c1-12(2,3)19-11(17)15-8-6-5-7-13(15,9-14)10(16)18-4/h5-8H2,1-4H3.
What are the key properties of 1-O-tert-butyl 2-O-methyl 2-cyanopiperidine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-methyl 2-cyanopiperidine-1,2-dicarboxylate has a molecular weight of 268.31 g/mol, XLogP of 1.84, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 2-O-methyl 2-cyanopiperidine-1,2-dicarboxylate is sourced from PubChem (CID 102530085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).