benzyl 4-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]propyl]piperazine-1-carboxylate

C25H39N3O4 — CID 166066109

IUPACbenzyl 4-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]propyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CCCN2CCN(C(=O)OCc3ccccc3)CC2)CC1
InChIInChI=1S/C25H39N3O4/c1-25(2,3)32-24(30)27-14-11-21(12-15-27)10-7-13-26-16-18-28(19-17-26)23(29)31-20-22-8-5-4-6-9-22/h4-6,8-9,21H,7,10-20H2,1-3H3
InChIKeyHZEJHMNLTLAGCB-UHFFFAOYSA-N
MW445.60 g/mol
LogP4.37
Rot. Bonds6

About benzyl 4-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]propyl]piperazine-1-carboxylate

benzyl 4-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]propyl]piperazine-1-carboxylate (PubChem CID 166066109) has the molecular formula C25H39N3O4 and a molecular weight of 445.60 g/mol. Its IUPAC name is benzyl 4-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]propyl]piperazine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]propyl]piperazine-1-carboxylate
PubChem CID166066109
Molecular FormulaC25H39N3O4
Molecular Weight445.60 g/mol
Exact Mass445.29
IUPAC Namebenzyl 4-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]propyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CCCN2CCN(C(=O)OCc3ccccc3)CC2)CC1
InChIInChI=1S/C25H39N3O4/c1-25(2,3)32-24(30)27-14-11-21(12-15-27)10-7-13-26-16-18-28(19-17-26)23(29)31-20-22-8-5-4-6-9-22/h4-6,8-9,21H,7,10-20H2,1-3H3
InChIKeyHZEJHMNLTLAGCB-UHFFFAOYSA-N
XLogP4.37
TPSA62.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.60
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze benzyl 4-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]propyl]piperazine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-[3-(1-phenylmethoxycarbonylpiperidin-4-yl)oxypropyl]piperidine-1-carboxylate
CID 166066118
benzyl 4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]sulfanylpiperidine-1-carboxylate
CID 129189016
tert-butyl 4-[[1-(1-phenylmethoxycarbonylpiperidin-4-yl)piperidin-4-yl]methyl]piperazine-1-carboxylate
CID 163378117
benzyl 4-[2-hydroxy-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]propyl]piperidine-1-carboxylate
CID 177321170
benzyl 4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]methyl]piperazine-1-carboxylate
CID 155677833
benzyl 4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperidine-1-carboxylate
CID 131636835
benzyl 4-(5-bromopentyl)piperidine-1-carboxylate
CID 58306239
tert-butyl 6,6-difluoro-1-[3-(1-phenylmethoxycarbonylpiperidin-4-yl)propyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 177321166
benzyl 4-[1,3-dihydroxy-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]propan-2-yl]piperidine-1-carboxylate
CID 177118557
tert-butyl 4-(2-phenylethyl)piperidine-1-carboxylate
CID 58041388
benzyl 4-(2-chloroethyl)piperidine-1-carboxylate
CID 71646574
benzyl 4-pentylpiperazine-1-carboxylate
CID 20795377

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]propyl]piperazine-1-carboxylate?
The IUPAC name of benzyl 4-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]propyl]piperazine-1-carboxylate (CID 166066109) is benzyl 4-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]propyl]piperazine-1-carboxylate.
What is the SMILES notation for benzyl 4-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]propyl]piperazine-1-carboxylate?
The canonical SMILES for benzyl 4-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]propyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(CCCN2CCN(C(=O)OCc3ccccc3)CC2)CC1.
What is the InChIKey of benzyl 4-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]propyl]piperazine-1-carboxylate?
The InChIKey is HZEJHMNLTLAGCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H39N3O4/c1-25(2,3)32-24(30)27-14-11-21(12-15-27)10-7-13-26-16-18-28(19-17-26)23(29)31-20-22-8-5-4-6-9-22/h4-6,8-9,21H,7,10-20H2,1-3H3.
What are the key properties of benzyl 4-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]propyl]piperazine-1-carboxylate?
benzyl 4-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]propyl]piperazine-1-carboxylate has a molecular weight of 445.60 g/mol, XLogP of 4.37, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]propyl]piperazine-1-carboxylate is sourced from PubChem (CID 166066109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).