tert-butyl [4-(4-cyanopiperidin-1-yl)piperidin-1-yl] carbonate

C16H27N3O3 — CID 69336793

IUPACtert-butyl [4-(4-cyanopiperidin-1-yl)piperidin-1-yl] carbonate
SMILESCC(C)(C)OC(=O)ON1CCC(N2CCC(C#N)CC2)CC1
InChIInChI=1S/C16H27N3O3/c1-16(2,3)21-15(20)22-19-10-6-14(7-11-19)18-8-4-13(12-17)5-9-18/h13-14H,4-11H2,1-3H3
InChIKeyVQDNQDXUNKISEI-UHFFFAOYSA-N
MW309.41 g/mol
LogP2.55
Rot. Bonds2

About tert-butyl [4-(4-cyanopiperidin-1-yl)piperidin-1-yl] carbonate

tert-butyl [4-(4-cyanopiperidin-1-yl)piperidin-1-yl] carbonate (PubChem CID 69336793) has the molecular formula C16H27N3O3 and a molecular weight of 309.41 g/mol. Its IUPAC name is tert-butyl [4-(4-cyanopiperidin-1-yl)piperidin-1-yl] carbonate.

Molecular Properties

Compound Nametert-butyl [4-(4-cyanopiperidin-1-yl)piperidin-1-yl] carbonate
PubChem CID69336793
Molecular FormulaC16H27N3O3
Molecular Weight309.41 g/mol
Exact Mass309.21
IUPAC Nametert-butyl [4-(4-cyanopiperidin-1-yl)piperidin-1-yl] carbonate
SMILESCC(C)(C)OC(=O)ON1CCC(N2CCC(C#N)CC2)CC1
InChIInChI=1S/C16H27N3O3/c1-16(2,3)21-15(20)22-19-10-6-14(7-11-19)18-8-4-13(12-17)5-9-18/h13-14H,4-11H2,1-3H3
InChIKeyVQDNQDXUNKISEI-UHFFFAOYSA-N
XLogP2.55
TPSA65.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.41
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-azabicyclo[2.2.0]hexane;tert-butyl carbamate;hydrochloride
CID 174531198
(4-cyanopiperidin-1-yl) cyclopentanecarboxylate
CID 142779698
butyl 4-(4-cyanopiperidin-1-yl)piperidine-1-carboxylate
CID 69057256
tert-butyl 1-(4-cyanopiperidin-1-yl)cyclopentane-1-carboxylate
CID 68585532
tert-butyl (2R)-4-cyano-2-methylpiperidine-1-carboxylate
CID 155905122
tert-butyl 4-[(4-cyanopiperidin-1-yl)methyl]cyclohexane-1-carboxylate
CID 141128389
1-(2,2-dimethylpropanoyl)piperidine-4-carbonitrile
CID 39239237
tert-butyl 4-(4,4-dimethylpiperidin-1-yl)piperidine-1-carboxylate
CID 22179860
[4-(3,3-difluoroazetidin-1-yl)piperidin-1-yl] 2,2-dimethylpropanoate
CID 174732113
tert-butyl 4-(4-methyl-4-oxo-1,4λ5-azaphosphinan-1-yl)piperidine-1-carboxylate
CID 67052687
tert-butyl 4-(4-hydroxy-4-methylpiperidin-1-yl)piperidine-1-carboxylate
CID 67298757
tert-butyl 4-piperazin-1-ylpiperidine-1-carboxylate;dihydrochloride
CID 68579096

Frequently Asked Questions

What is the IUPAC name of tert-butyl [4-(4-cyanopiperidin-1-yl)piperidin-1-yl] carbonate?
The IUPAC name of tert-butyl [4-(4-cyanopiperidin-1-yl)piperidin-1-yl] carbonate (CID 69336793) is tert-butyl [4-(4-cyanopiperidin-1-yl)piperidin-1-yl] carbonate.
What is the SMILES notation for tert-butyl [4-(4-cyanopiperidin-1-yl)piperidin-1-yl] carbonate?
The canonical SMILES for tert-butyl [4-(4-cyanopiperidin-1-yl)piperidin-1-yl] carbonate is CC(C)(C)OC(=O)ON1CCC(N2CCC(C#N)CC2)CC1.
What is the InChIKey of tert-butyl [4-(4-cyanopiperidin-1-yl)piperidin-1-yl] carbonate?
The InChIKey is VQDNQDXUNKISEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O3/c1-16(2,3)21-15(20)22-19-10-6-14(7-11-19)18-8-4-13(12-17)5-9-18/h13-14H,4-11H2,1-3H3.
What are the key properties of tert-butyl [4-(4-cyanopiperidin-1-yl)piperidin-1-yl] carbonate?
tert-butyl [4-(4-cyanopiperidin-1-yl)piperidin-1-yl] carbonate has a molecular weight of 309.41 g/mol, XLogP of 2.55, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl [4-(4-cyanopiperidin-1-yl)piperidin-1-yl] carbonate is sourced from PubChem (CID 69336793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).