tert-butyl 4-cyanopiperidine-1-carboxylate;piperidine-4-carbonitrile;hydrochloride

C17H29ClN4O2 — CID 68846414

IUPACtert-butyl 4-cyanopiperidine-1-carboxylate;piperidine-4-carbonitrile;hydrochloride
SMILESCC(C)(C)OC(=O)N1CCC(C#N)CC1.Cl.N#CC1CCNCC1
InChIInChI=1S/C11H18N2O2.C6H10N2.ClH/c1-11(2,3)15-10(14)13-6-4-9(8-12)5-7-13;7-5-6-1-3-8-4-2-6;/h9H,4-7H2,1-3H3;6,8H,1-4H2;1H
InChIKeyUJCIAOVXPVNUOU-UHFFFAOYSA-N
MW356.90 g/mol
LogP3.09
Rot. Bonds

About tert-butyl 4-cyanopiperidine-1-carboxylate;piperidine-4-carbonitrile;hydrochloride

tert-butyl 4-cyanopiperidine-1-carboxylate;piperidine-4-carbonitrile;hydrochloride (PubChem CID 68846414) has the molecular formula C17H29ClN4O2 and a molecular weight of 356.90 g/mol. Its IUPAC name is tert-butyl 4-cyanopiperidine-1-carboxylate;piperidine-4-carbonitrile;hydrochloride.

Molecular Properties

Compound Nametert-butyl 4-cyanopiperidine-1-carboxylate;piperidine-4-carbonitrile;hydrochloride
PubChem CID68846414
Molecular FormulaC17H29ClN4O2
Molecular Weight356.90 g/mol
Exact Mass356.20
IUPAC Nametert-butyl 4-cyanopiperidine-1-carboxylate;piperidine-4-carbonitrile;hydrochloride
SMILESCC(C)(C)OC(=O)N1CCC(C#N)CC1.Cl.N#CC1CCNCC1
InChIInChI=1S/C11H18N2O2.C6H10N2.ClH/c1-11(2,3)15-10(14)13-6-4-9(8-12)5-7-13;7-5-6-1-3-8-4-2-6;/h9H,4-7H2,1-3H3;6,8H,1-4H2;1H
InChIKeyUJCIAOVXPVNUOU-UHFFFAOYSA-N
XLogP3.09
TPSA89.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.90
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-cyanopiperidine-1-carboxylate;piperidine-4-carbonitrile;hydrochloride?
The IUPAC name of tert-butyl 4-cyanopiperidine-1-carboxylate;piperidine-4-carbonitrile;hydrochloride (CID 68846414) is tert-butyl 4-cyanopiperidine-1-carboxylate;piperidine-4-carbonitrile;hydrochloride.
What is the SMILES notation for tert-butyl 4-cyanopiperidine-1-carboxylate;piperidine-4-carbonitrile;hydrochloride?
The canonical SMILES for tert-butyl 4-cyanopiperidine-1-carboxylate;piperidine-4-carbonitrile;hydrochloride is CC(C)(C)OC(=O)N1CCC(C#N)CC1.Cl.N#CC1CCNCC1.
What is the InChIKey of tert-butyl 4-cyanopiperidine-1-carboxylate;piperidine-4-carbonitrile;hydrochloride?
The InChIKey is UJCIAOVXPVNUOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O2.C6H10N2.ClH/c1-11(2,3)15-10(14)13-6-4-9(8-12)5-7-13;7-5-6-1-3-8-4-2-6;/h9H,4-7H2,1-3H3;6,8H,1-4H2;1H.
What are the key properties of tert-butyl 4-cyanopiperidine-1-carboxylate;piperidine-4-carbonitrile;hydrochloride?
tert-butyl 4-cyanopiperidine-1-carboxylate;piperidine-4-carbonitrile;hydrochloride has a molecular weight of 356.90 g/mol, XLogP of 3.09, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-cyanopiperidine-1-carboxylate;piperidine-4-carbonitrile;hydrochloride is sourced from PubChem (CID 68846414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).