tert-butyl 4-(1-pyridin-3-ylpiperidin-4-yl)piperidine-1-carboxylate

C20H31N3O2 — CID 54580880

IUPACtert-butyl 4-(1-pyridin-3-ylpiperidin-4-yl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C2CCN(c3cccnc3)CC2)CC1
InChIInChI=1S/C20H31N3O2/c1-20(2,3)25-19(24)23-13-8-17(9-14-23)16-6-11-22(12-7-16)18-5-4-10-21-15-18/h4-5,10,15-17H,6-9,11-14H2,1-3H3
InChIKeyCRZGKAWVJIDZPZ-UHFFFAOYSA-N
MW345.49 g/mol
LogP3.95
Rot. Bonds2

About tert-butyl 4-(1-pyridin-3-ylpiperidin-4-yl)piperidine-1-carboxylate

tert-butyl 4-(1-pyridin-3-ylpiperidin-4-yl)piperidine-1-carboxylate (PubChem CID 54580880) has the molecular formula C20H31N3O2 and a molecular weight of 345.49 g/mol. Its IUPAC name is tert-butyl 4-(1-pyridin-3-ylpiperidin-4-yl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(1-pyridin-3-ylpiperidin-4-yl)piperidine-1-carboxylate
PubChem CID54580880
Molecular FormulaC20H31N3O2
Molecular Weight345.49 g/mol
Exact Mass345.24
IUPAC Nametert-butyl 4-(1-pyridin-3-ylpiperidin-4-yl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C2CCN(c3cccnc3)CC2)CC1
InChIInChI=1S/C20H31N3O2/c1-20(2,3)25-19(24)23-13-8-17(9-14-23)16-6-11-22(12-7-16)18-5-4-10-21-15-18/h4-5,10,15-17H,6-9,11-14H2,1-3H3
InChIKeyCRZGKAWVJIDZPZ-UHFFFAOYSA-N
XLogP3.95
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.49
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Tert-butyl 4-(1-(pyridin-2-yl)piperidin-4-yl)piperidine-1-carboxylate
CID 54587812
tert-butyl N-(2-methylpyridin-3-yl)carbamate
CID 68563825
Methyl 2-pyridin-4-yl-2,9-diazaspiro[5.5]undecane-9-carboxylate
CID 3234622
4-Pyridin-2-ylethynyl-3,6-dihydro-2H-pyridine-1-carboxylic acid tert-butyl ester
CID 44403552
Ethyl 3-(pyridin-3-yl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 42602913
Ethyl 4-(2-pyridylmethyl)piperazinecarboxylate
CID 653131
tert-butyl 4-[N-pyridin-3-yl-4-(trifluoromethyl)anilino]piperidine-1-carboxylate
CID 76336702
(1-Pyridin-4-ylpiperidin-4-yl) 4-propan-2-ylpiperazine-1-carboxylate
CID 89487863
US10858373, Example 21
CID 135251276
3-(Boc-amino)pyridine
CID 10932321
(3-Methylpiperidin-1-yl)[1-(pyridin-2-ylmethyl)piperidin-4-yl]methanone
CID 3148926
Methyl 9-pyridin-4-yl-3,9-diazaspiro[5.5]undecane-3-carboxylate
CID 3235228

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(1-pyridin-3-ylpiperidin-4-yl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(1-pyridin-3-ylpiperidin-4-yl)piperidine-1-carboxylate (CID 54580880) is tert-butyl 4-(1-pyridin-3-ylpiperidin-4-yl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(1-pyridin-3-ylpiperidin-4-yl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(1-pyridin-3-ylpiperidin-4-yl)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(C2CCN(c3cccnc3)CC2)CC1.
What is the InChIKey of tert-butyl 4-(1-pyridin-3-ylpiperidin-4-yl)piperidine-1-carboxylate?
The InChIKey is CRZGKAWVJIDZPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O2/c1-20(2,3)25-19(24)23-13-8-17(9-14-23)16-6-11-22(12-7-16)18-5-4-10-21-15-18/h4-5,10,15-17H,6-9,11-14H2,1-3H3.
What are the key properties of tert-butyl 4-(1-pyridin-3-ylpiperidin-4-yl)piperidine-1-carboxylate?
tert-butyl 4-(1-pyridin-3-ylpiperidin-4-yl)piperidine-1-carboxylate has a molecular weight of 345.49 g/mol, XLogP of 3.95, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(1-pyridin-3-ylpiperidin-4-yl)piperidine-1-carboxylate is sourced from PubChem (CID 54580880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).