tert-butyl 4-[[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methylamino]methyl]piperidine-1-carboxylate

C22H41N3O4 — CID 18770462

IUPACtert-butyl 4-[[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methylamino]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CNCC2CCN(C(=O)OC(C)(C)C)CC2)CC1
InChIInChI=1S/C22H41N3O4/c1-21(2,3)28-19(26)24-11-7-17(8-12-24)15-23-16-18-9-13-25(14-10-18)20(27)29-22(4,5)6/h17-18,23H,7-16H2,1-6H3
InChIKeyVEADAOOHKHNMJK-UHFFFAOYSA-N
MW411.59 g/mol
LogP3.87
Rot. Bonds4

About tert-butyl 4-[[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methylamino]methyl]piperidine-1-carboxylate

tert-butyl 4-[[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methylamino]methyl]piperidine-1-carboxylate (PubChem CID 18770462) has the molecular formula C22H41N3O4 and a molecular weight of 411.59 g/mol. Its IUPAC name is tert-butyl 4-[[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methylamino]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methylamino]methyl]piperidine-1-carboxylate
PubChem CID18770462
Molecular FormulaC22H41N3O4
Molecular Weight411.59 g/mol
Exact Mass411.31
IUPAC Nametert-butyl 4-[[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methylamino]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CNCC2CCN(C(=O)OC(C)(C)C)CC2)CC1
InChIInChI=1S/C22H41N3O4/c1-21(2,3)28-19(26)24-11-7-17(8-12-24)15-23-16-18-9-13-25(14-10-18)20(27)29-22(4,5)6/h17-18,23H,7-16H2,1-6H3
InChIKeyVEADAOOHKHNMJK-UHFFFAOYSA-N
XLogP3.87
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.59
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methylamino]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methylamino]methyl]piperidine-1-carboxylate (CID 18770462) is tert-butyl 4-[[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methylamino]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methylamino]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methylamino]methyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(CNCC2CCN(C(=O)OC(C)(C)C)CC2)CC1.
What is the InChIKey of tert-butyl 4-[[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methylamino]methyl]piperidine-1-carboxylate?
The InChIKey is VEADAOOHKHNMJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H41N3O4/c1-21(2,3)28-19(26)24-11-7-17(8-12-24)15-23-16-18-9-13-25(14-10-18)20(27)29-22(4,5)6/h17-18,23H,7-16H2,1-6H3.
What are the key properties of tert-butyl 4-[[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methylamino]methyl]piperidine-1-carboxylate?
tert-butyl 4-[[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methylamino]methyl]piperidine-1-carboxylate has a molecular weight of 411.59 g/mol, XLogP of 3.87, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methylamino]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 18770462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).