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

C26H48N4O4 — CID 18770426

IUPACtert-butyl 4-[[4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CN2CCN(CC3CCN(C(=O)OC(C)(C)C)CC3)CC2)CC1
InChIInChI=1S/C26H48N4O4/c1-25(2,3)33-23(31)29-11-7-21(8-12-29)19-27-15-17-28(18-16-27)20-22-9-13-30(14-10-22)24(32)34-26(4,5)6/h21-22H,7-20H2,1-6H3
InChIKeyTZPDRBDXNQKQRO-UHFFFAOYSA-N
MW480.69 g/mol
LogP3.90
Rot. Bonds4

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

tert-butyl 4-[[4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]piperidine-1-carboxylate (PubChem CID 18770426) has the molecular formula C26H48N4O4 and a molecular weight of 480.69 g/mol. Its IUPAC name is tert-butyl 4-[[4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]piperidine-1-carboxylate
PubChem CID18770426
Molecular FormulaC26H48N4O4
Molecular Weight480.69 g/mol
Exact Mass480.37
IUPAC Nametert-butyl 4-[[4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CN2CCN(CC3CCN(C(=O)OC(C)(C)C)CC3)CC2)CC1
InChIInChI=1S/C26H48N4O4/c1-25(2,3)33-23(31)29-11-7-21(8-12-29)19-27-15-17-28(18-16-27)20-22-9-13-30(14-10-22)24(32)34-26(4,5)6/h21-22H,7-20H2,1-6H3
InChIKeyTZPDRBDXNQKQRO-UHFFFAOYSA-N
XLogP3.90
TPSA65.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.69
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]piperidine-1-carboxylate (CID 18770426) is tert-butyl 4-[[4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(CN2CCN(CC3CCN(C(=O)OC(C)(C)C)CC3)CC2)CC1.
What is the InChIKey of tert-butyl 4-[[4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]piperidine-1-carboxylate?
The InChIKey is TZPDRBDXNQKQRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H48N4O4/c1-25(2,3)33-23(31)29-11-7-21(8-12-29)19-27-15-17-28(18-16-27)20-22-9-13-30(14-10-22)24(32)34-26(4,5)6/h21-22H,7-20H2,1-6H3.
What are the key properties of tert-butyl 4-[[4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]piperidine-1-carboxylate?
tert-butyl 4-[[4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]piperidine-1-carboxylate has a molecular weight of 480.69 g/mol, XLogP of 3.90, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 18770426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).