tert-butyl 2-methyl-4-piperidin-1-ylpiperidine-1-carboxylate;tert-butyl 4-piperidin-1-ylpiperidine-1-carboxylate;2-methyl-4-piperidin-1-ylpiperidine

C42H80N6O4 — CID 159908996

IUPACtert-butyl 2-methyl-4-piperidin-1-ylpiperidine-1-carboxylate;tert-butyl 4-piperidin-1-ylpiperidine-1-carboxylate;2-methyl-4-piperidin-1-ylpiperidine
SMILESCC(C)(C)OC(=O)N1CCC(N2CCCCC2)CC1.CC1CC(N2CCCCC2)CCN1.CC1CC(N2CCCCC2)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C16H30N2O2.C15H28N2O2.C11H22N2/c1-13-12-14(17-9-6-5-7-10-17)8-11-18(13)15(19)20-16(2,3)4;1-15(2,3)19-14(18)17-11-7-13(8-12-17)16-9-5-4-6-10-16;1-10-9-11(5-6-12-10)13-7-3-2-4-8-13/h13-14H,5-12H2,1-4H3;13H,4-12H2,1-3H3;10-12H,2-9H2,1H3
InChIKeyNWXZXDHAMTYPMF-UHFFFAOYSA-N
MW733.14 g/mol
LogP7.74
Rot. Bonds3

About tert-butyl 2-methyl-4-piperidin-1-ylpiperidine-1-carboxylate;tert-butyl 4-piperidin-1-ylpiperidine-1-carboxylate;2-methyl-4-piperidin-1-ylpiperidine

tert-butyl 2-methyl-4-piperidin-1-ylpiperidine-1-carboxylate;tert-butyl 4-piperidin-1-ylpiperidine-1-carboxylate;2-methyl-4-piperidin-1-ylpiperidine (PubChem CID 159908996) has the molecular formula C42H80N6O4 and a molecular weight of 733.14 g/mol. Its IUPAC name is tert-butyl 2-methyl-4-piperidin-1-ylpiperidine-1-carboxylate;tert-butyl 4-piperidin-1-ylpiperidine-1-carboxylate;2-methyl-4-piperidin-1-ylpiperidine.

Molecular Properties

Compound Nametert-butyl 2-methyl-4-piperidin-1-ylpiperidine-1-carboxylate;tert-butyl 4-piperidin-1-ylpiperidine-1-carboxylate;2-methyl-4-piperidin-1-ylpiperidine
PubChem CID159908996
Molecular FormulaC42H80N6O4
Molecular Weight733.14 g/mol
Exact Mass732.62
IUPAC Nametert-butyl 2-methyl-4-piperidin-1-ylpiperidine-1-carboxylate;tert-butyl 4-piperidin-1-ylpiperidine-1-carboxylate;2-methyl-4-piperidin-1-ylpiperidine
SMILESCC(C)(C)OC(=O)N1CCC(N2CCCCC2)CC1.CC1CC(N2CCCCC2)CCN1.CC1CC(N2CCCCC2)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C16H30N2O2.C15H28N2O2.C11H22N2/c1-13-12-14(17-9-6-5-7-10-17)8-11-18(13)15(19)20-16(2,3)4;1-15(2,3)19-14(18)17-11-7-13(8-12-17)16-9-5-4-6-10-16;1-10-9-11(5-6-12-10)13-7-3-2-4-8-13/h13-14H,5-12H2,1-4H3;13H,4-12H2,1-3H3;10-12H,2-9H2,1H3
InChIKeyNWXZXDHAMTYPMF-UHFFFAOYSA-N
XLogP7.74
TPSA80.83 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500733.14
LogP ≤ 57.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Launch Full Analysis

Related Compounds

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CID 157517180
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-methyl-4-piperidin-1-ylpiperidine-1-carboxylate;tert-butyl 4-piperidin-1-ylpiperidine-1-carboxylate;2-methyl-4-piperidin-1-ylpiperidine?
The IUPAC name of tert-butyl 2-methyl-4-piperidin-1-ylpiperidine-1-carboxylate;tert-butyl 4-piperidin-1-ylpiperidine-1-carboxylate;2-methyl-4-piperidin-1-ylpiperidine (CID 159908996) is tert-butyl 2-methyl-4-piperidin-1-ylpiperidine-1-carboxylate;tert-butyl 4-piperidin-1-ylpiperidine-1-carboxylate;2-methyl-4-piperidin-1-ylpiperidine.
What is the SMILES notation for tert-butyl 2-methyl-4-piperidin-1-ylpiperidine-1-carboxylate;tert-butyl 4-piperidin-1-ylpiperidine-1-carboxylate;2-methyl-4-piperidin-1-ylpiperidine?
The canonical SMILES for tert-butyl 2-methyl-4-piperidin-1-ylpiperidine-1-carboxylate;tert-butyl 4-piperidin-1-ylpiperidine-1-carboxylate;2-methyl-4-piperidin-1-ylpiperidine is CC(C)(C)OC(=O)N1CCC(N2CCCCC2)CC1.CC1CC(N2CCCCC2)CCN1.CC1CC(N2CCCCC2)CCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-methyl-4-piperidin-1-ylpiperidine-1-carboxylate;tert-butyl 4-piperidin-1-ylpiperidine-1-carboxylate;2-methyl-4-piperidin-1-ylpiperidine?
The InChIKey is NWXZXDHAMTYPMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N2O2.C15H28N2O2.C11H22N2/c1-13-12-14(17-9-6-5-7-10-17)8-11-18(13)15(19)20-16(2,3)4;1-15(2,3)19-14(18)17-11-7-13(8-12-17)16-9-5-4-6-10-16;1-10-9-11(5-6-12-10)13-7-3-2-4-8-13/h13-14H,5-12H2,1-4H3;13H,4-12H2,1-3H3;10-12H,2-9H2,1H3.
What are the key properties of tert-butyl 2-methyl-4-piperidin-1-ylpiperidine-1-carboxylate;tert-butyl 4-piperidin-1-ylpiperidine-1-carboxylate;2-methyl-4-piperidin-1-ylpiperidine?
tert-butyl 2-methyl-4-piperidin-1-ylpiperidine-1-carboxylate;tert-butyl 4-piperidin-1-ylpiperidine-1-carboxylate;2-methyl-4-piperidin-1-ylpiperidine has a molecular weight of 733.14 g/mol, XLogP of 7.74, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-methyl-4-piperidin-1-ylpiperidine-1-carboxylate;tert-butyl 4-piperidin-1-ylpiperidine-1-carboxylate;2-methyl-4-piperidin-1-ylpiperidine is sourced from PubChem (CID 159908996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).