tert-butyl 4-[[1-(1-phenylmethoxycarbonylpiperidin-4-yl)piperidin-4-yl]methyl]piperazine-1-carboxylate

C28H44N4O4 — CID 163378117

IUPACtert-butyl 4-[[1-(1-phenylmethoxycarbonylpiperidin-4-yl)piperidin-4-yl]methyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(CC2CCN(C3CCN(C(=O)OCc4ccccc4)CC3)CC2)CC1
InChIInChI=1S/C28H44N4O4/c1-28(2,3)36-27(34)32-19-17-29(18-20-32)21-23-9-13-30(14-10-23)25-11-15-31(16-12-25)26(33)35-22-24-7-5-4-6-8-24/h4-8,23,25H,9-22H2,1-3H3
InChIKeyBXKCNWAIHLPTPQ-UHFFFAOYSA-N
MW500.68 g/mol
LogP4.05
Rot. Bonds5

About tert-butyl 4-[[1-(1-phenylmethoxycarbonylpiperidin-4-yl)piperidin-4-yl]methyl]piperazine-1-carboxylate

tert-butyl 4-[[1-(1-phenylmethoxycarbonylpiperidin-4-yl)piperidin-4-yl]methyl]piperazine-1-carboxylate (PubChem CID 163378117) has the molecular formula C28H44N4O4 and a molecular weight of 500.68 g/mol. Its IUPAC name is tert-butyl 4-[[1-(1-phenylmethoxycarbonylpiperidin-4-yl)piperidin-4-yl]methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[1-(1-phenylmethoxycarbonylpiperidin-4-yl)piperidin-4-yl]methyl]piperazine-1-carboxylate
PubChem CID163378117
Molecular FormulaC28H44N4O4
Molecular Weight500.68 g/mol
Exact Mass500.34
IUPAC Nametert-butyl 4-[[1-(1-phenylmethoxycarbonylpiperidin-4-yl)piperidin-4-yl]methyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(CC2CCN(C3CCN(C(=O)OCc4ccccc4)CC3)CC2)CC1
InChIInChI=1S/C28H44N4O4/c1-28(2,3)36-27(34)32-19-17-29(18-20-32)21-23-9-13-30(14-10-23)25-11-15-31(16-12-25)26(33)35-22-24-7-5-4-6-8-24/h4-8,23,25H,9-22H2,1-3H3
InChIKeyBXKCNWAIHLPTPQ-UHFFFAOYSA-N
XLogP4.05
TPSA65.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.68
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl 4-[[1-(1-phenylmethoxycarbonylpiperidin-4-yl)piperidin-4-yl]methyl]piperazine-1-carboxylate with MolForge

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Related Compounds

benzyl 4-[1-[[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperidin-4-yl]methyl]piperidin-4-yl]piperazine-1-carboxylate
CID 163378131
benzyl 4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]methyl]piperazine-1-carboxylate
CID 155677833
tert-butyl 9-(1-phenylmethoxycarbonylpiperidin-4-yl)-3,9-diazaspiro[5.5]undecane-3-carboxylate
CID 166095550
benzyl 4-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]propyl]piperazine-1-carboxylate
CID 166066109
tert-butyl (2S)-2-methyl-4-[(1-phenylmethoxycarbonylpiperidin-4-yl)methyl]piperazine-1-carboxylate
CID 175984578
tert-butyl 4-[(1-cyclohexylpiperidin-4-yl)methyl]piperazine-1-carboxylate
CID 166459229
benzyl 4-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidin-1-yl]piperidine-1-carboxylate
CID 177301155
benzyl 4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]sulfanylpiperidine-1-carboxylate
CID 129189016
tert-butyl (1S,5R)-6-[(4-phenylmethoxycarbonylpiperazin-1-yl)methyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 175984588
benzyl 4-[[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-1-carbonyl]piperidin-1-yl]methyl]piperidine-1-carboxylate
CID 178154212
benzyl 4-[2-hydroxy-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]propyl]piperidine-1-carboxylate
CID 177321170
benzyl 4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperidine-1-carboxylate
CID 131636835

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[1-(1-phenylmethoxycarbonylpiperidin-4-yl)piperidin-4-yl]methyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[1-(1-phenylmethoxycarbonylpiperidin-4-yl)piperidin-4-yl]methyl]piperazine-1-carboxylate (CID 163378117) is tert-butyl 4-[[1-(1-phenylmethoxycarbonylpiperidin-4-yl)piperidin-4-yl]methyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[1-(1-phenylmethoxycarbonylpiperidin-4-yl)piperidin-4-yl]methyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[1-(1-phenylmethoxycarbonylpiperidin-4-yl)piperidin-4-yl]methyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(CC2CCN(C3CCN(C(=O)OCc4ccccc4)CC3)CC2)CC1.
What is the InChIKey of tert-butyl 4-[[1-(1-phenylmethoxycarbonylpiperidin-4-yl)piperidin-4-yl]methyl]piperazine-1-carboxylate?
The InChIKey is BXKCNWAIHLPTPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H44N4O4/c1-28(2,3)36-27(34)32-19-17-29(18-20-32)21-23-9-13-30(14-10-23)25-11-15-31(16-12-25)26(33)35-22-24-7-5-4-6-8-24/h4-8,23,25H,9-22H2,1-3H3.
What are the key properties of tert-butyl 4-[[1-(1-phenylmethoxycarbonylpiperidin-4-yl)piperidin-4-yl]methyl]piperazine-1-carboxylate?
tert-butyl 4-[[1-(1-phenylmethoxycarbonylpiperidin-4-yl)piperidin-4-yl]methyl]piperazine-1-carboxylate has a molecular weight of 500.68 g/mol, XLogP of 4.05, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[1-(1-phenylmethoxycarbonylpiperidin-4-yl)piperidin-4-yl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 163378117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).