tert-butyl 4-[4-(piperidin-1-ylmethyl)piperidin-3-yl]piperazine-1-carboxylate

C20H38N4O2 — CID 82565214

IUPACtert-butyl 4-[4-(piperidin-1-ylmethyl)piperidin-3-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C2CNCCC2CN2CCCCC2)CC1
InChIInChI=1S/C20H38N4O2/c1-20(2,3)26-19(25)24-13-11-23(12-14-24)18-15-21-8-7-17(18)16-22-9-5-4-6-10-22/h17-18,21H,4-16H2,1-3H3
InChIKeyUIQKWDXLICXBFF-UHFFFAOYSA-N
MW366.55 g/mol
LogP2.00
Rot. Bonds3

About tert-butyl 4-[4-(piperidin-1-ylmethyl)piperidin-3-yl]piperazine-1-carboxylate

tert-butyl 4-[4-(piperidin-1-ylmethyl)piperidin-3-yl]piperazine-1-carboxylate (PubChem CID 82565214) has the molecular formula C20H38N4O2 and a molecular weight of 366.55 g/mol. Its IUPAC name is tert-butyl 4-[4-(piperidin-1-ylmethyl)piperidin-3-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-(piperidin-1-ylmethyl)piperidin-3-yl]piperazine-1-carboxylate
PubChem CID82565214
Molecular FormulaC20H38N4O2
Molecular Weight366.55 g/mol
Exact Mass366.30
IUPAC Nametert-butyl 4-[4-(piperidin-1-ylmethyl)piperidin-3-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C2CNCCC2CN2CCCCC2)CC1
InChIInChI=1S/C20H38N4O2/c1-20(2,3)26-19(25)24-13-11-23(12-14-24)18-15-21-8-7-17(18)16-22-9-5-4-6-10-22/h17-18,21H,4-16H2,1-3H3
InChIKeyUIQKWDXLICXBFF-UHFFFAOYSA-N
XLogP2.00
TPSA48.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.55
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-(piperidin-1-ylmethyl)piperidin-3-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-(piperidin-1-ylmethyl)piperidin-3-yl]piperazine-1-carboxylate (CID 82565214) is tert-butyl 4-[4-(piperidin-1-ylmethyl)piperidin-3-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-(piperidin-1-ylmethyl)piperidin-3-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-(piperidin-1-ylmethyl)piperidin-3-yl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(C2CNCCC2CN2CCCCC2)CC1.
What is the InChIKey of tert-butyl 4-[4-(piperidin-1-ylmethyl)piperidin-3-yl]piperazine-1-carboxylate?
The InChIKey is UIQKWDXLICXBFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38N4O2/c1-20(2,3)26-19(25)24-13-11-23(12-14-24)18-15-21-8-7-17(18)16-22-9-5-4-6-10-22/h17-18,21H,4-16H2,1-3H3.
What are the key properties of tert-butyl 4-[4-(piperidin-1-ylmethyl)piperidin-3-yl]piperazine-1-carboxylate?
tert-butyl 4-[4-(piperidin-1-ylmethyl)piperidin-3-yl]piperazine-1-carboxylate has a molecular weight of 366.55 g/mol, XLogP of 2.00, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-(piperidin-1-ylmethyl)piperidin-3-yl]piperazine-1-carboxylate is sourced from PubChem (CID 82565214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).