tert-butyl 4-(2-methylpiperidin-1-yl)piperidine-1-carboxylate;2-methyl-1-piperidin-4-ylpiperidine

C27H52N4O2 — CID 159377117

IUPACtert-butyl 4-(2-methylpiperidin-1-yl)piperidine-1-carboxylate;2-methyl-1-piperidin-4-ylpiperidine
SMILESCC1CCCCN1C1CCN(C(=O)OC(C)(C)C)CC1.CC1CCCCN1C1CCNCC1
InChIInChI=1S/C16H30N2O2.C11H22N2/c1-13-7-5-6-10-18(13)14-8-11-17(12-9-14)15(19)20-16(2,3)4;1-10-4-2-3-9-13(10)11-5-7-12-8-6-11/h13-14H,5-12H2,1-4H3;10-12H,2-9H2,1H3
InChIKeyLKLOMJOQDPYPDB-UHFFFAOYSA-N
MW464.74 g/mol
LogP4.87
Rot. Bonds2

About tert-butyl 4-(2-methylpiperidin-1-yl)piperidine-1-carboxylate;2-methyl-1-piperidin-4-ylpiperidine

tert-butyl 4-(2-methylpiperidin-1-yl)piperidine-1-carboxylate;2-methyl-1-piperidin-4-ylpiperidine (PubChem CID 159377117) has the molecular formula C27H52N4O2 and a molecular weight of 464.74 g/mol. Its IUPAC name is tert-butyl 4-(2-methylpiperidin-1-yl)piperidine-1-carboxylate;2-methyl-1-piperidin-4-ylpiperidine.

Molecular Properties

Compound Nametert-butyl 4-(2-methylpiperidin-1-yl)piperidine-1-carboxylate;2-methyl-1-piperidin-4-ylpiperidine
PubChem CID159377117
Molecular FormulaC27H52N4O2
Molecular Weight464.74 g/mol
Exact Mass464.41
IUPAC Nametert-butyl 4-(2-methylpiperidin-1-yl)piperidine-1-carboxylate;2-methyl-1-piperidin-4-ylpiperidine
SMILESCC1CCCCN1C1CCN(C(=O)OC(C)(C)C)CC1.CC1CCCCN1C1CCNCC1
InChIInChI=1S/C16H30N2O2.C11H22N2/c1-13-7-5-6-10-18(13)14-8-11-17(12-9-14)15(19)20-16(2,3)4;1-10-4-2-3-9-13(10)11-5-7-12-8-6-11/h13-14H,5-12H2,1-4H3;10-12H,2-9H2,1H3
InChIKeyLKLOMJOQDPYPDB-UHFFFAOYSA-N
XLogP4.87
TPSA48.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.74
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Tert-butyl 2,5-diazabicyclo(2.2.2)octane-2-carboxylate
CID 56973608
Tert-butyl 4-[methyl(piperidin-4-yl)amino]piperidine-1-carboxylate
CID 156292820
Tert-butyl 4-(3,3-difluoropiperidin-1-yl)piperidine-1-carboxylate;3,3-difluoro-1-piperidin-4-ylpiperidine;methane;hydrochloride
CID 167597012
Tert-butyl 4-piperidin-4-ylpiperidine-1-carboxylate;4-piperidin-4-ylpiperidine;dihydrochloride
CID 18468695
Tert-butyl 4-[2-(4-piperidin-4-ylpiperazin-1-yl)ethyl]piperidine-1-carboxylate
CID 19602721
(1S,4S)-tert-Butyl 2,5-diazabicyclo[2.2.2]octane-2-carboxylate hydrochloride
CID 45789462
tert-Butyl (1S,4S)-2,5-diazabicyclo[2.2.2]octane-2-carboxylate
CID 45789463
tert-butyl N-methyl-N-(1-piperidin-4-ylpiperidin-4-yl)carbamate
CID 60160574
{1-[2-((S)-2-Methyl-piperidin-1-yl)-ethyl]-piperidin-4-yl}-carbamic acid tert-butyl ester
CID 66841611
tert-butyl N-[1-[2-(2-methylpiperidin-1-yl)ethyl]piperidin-4-yl]carbamate
CID 66841614
(3-[1,4']Bipiperidinyl-1'-yl-propyl)-carbamic acid tert-butyl ester
CID 67435611
tert-butyl 4-(aminomethyl)piperidine-1-carboxylate;N-methylpiperidin-4-amine
CID 67744598

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(2-methylpiperidin-1-yl)piperidine-1-carboxylate;2-methyl-1-piperidin-4-ylpiperidine?
The IUPAC name of tert-butyl 4-(2-methylpiperidin-1-yl)piperidine-1-carboxylate;2-methyl-1-piperidin-4-ylpiperidine (CID 159377117) is tert-butyl 4-(2-methylpiperidin-1-yl)piperidine-1-carboxylate;2-methyl-1-piperidin-4-ylpiperidine.
What is the SMILES notation for tert-butyl 4-(2-methylpiperidin-1-yl)piperidine-1-carboxylate;2-methyl-1-piperidin-4-ylpiperidine?
The canonical SMILES for tert-butyl 4-(2-methylpiperidin-1-yl)piperidine-1-carboxylate;2-methyl-1-piperidin-4-ylpiperidine is CC1CCCCN1C1CCN(C(=O)OC(C)(C)C)CC1.CC1CCCCN1C1CCNCC1.
What is the InChIKey of tert-butyl 4-(2-methylpiperidin-1-yl)piperidine-1-carboxylate;2-methyl-1-piperidin-4-ylpiperidine?
The InChIKey is LKLOMJOQDPYPDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N2O2.C11H22N2/c1-13-7-5-6-10-18(13)14-8-11-17(12-9-14)15(19)20-16(2,3)4;1-10-4-2-3-9-13(10)11-5-7-12-8-6-11/h13-14H,5-12H2,1-4H3;10-12H,2-9H2,1H3.
What are the key properties of tert-butyl 4-(2-methylpiperidin-1-yl)piperidine-1-carboxylate;2-methyl-1-piperidin-4-ylpiperidine?
tert-butyl 4-(2-methylpiperidin-1-yl)piperidine-1-carboxylate;2-methyl-1-piperidin-4-ylpiperidine has a molecular weight of 464.74 g/mol, XLogP of 4.87, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(2-methylpiperidin-1-yl)piperidine-1-carboxylate;2-methyl-1-piperidin-4-ylpiperidine is sourced from PubChem (CID 159377117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).