tert-butyl 4-[3-(1-phenylmethoxycarbonylpiperidin-4-yl)oxypropyl]piperidine-1-carboxylate

C26H40N2O5 — CID 166066118

IUPACtert-butyl 4-[3-(1-phenylmethoxycarbonylpiperidin-4-yl)oxypropyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CCCOC2CCN(C(=O)OCc3ccccc3)CC2)CC1
InChIInChI=1S/C26H40N2O5/c1-26(2,3)33-25(30)28-15-11-21(12-16-28)10-7-19-31-23-13-17-27(18-14-23)24(29)32-20-22-8-5-4-6-9-22/h4-6,8-9,21,23H,7,10-20H2,1-3H3
InChIKeyONODQZPCCCZJLA-UHFFFAOYSA-N
MW460.62 g/mol
LogP5.23
Rot. Bonds7

About tert-butyl 4-[3-(1-phenylmethoxycarbonylpiperidin-4-yl)oxypropyl]piperidine-1-carboxylate

tert-butyl 4-[3-(1-phenylmethoxycarbonylpiperidin-4-yl)oxypropyl]piperidine-1-carboxylate (PubChem CID 166066118) has the molecular formula C26H40N2O5 and a molecular weight of 460.62 g/mol. Its IUPAC name is tert-butyl 4-[3-(1-phenylmethoxycarbonylpiperidin-4-yl)oxypropyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-(1-phenylmethoxycarbonylpiperidin-4-yl)oxypropyl]piperidine-1-carboxylate
PubChem CID166066118
Molecular FormulaC26H40N2O5
Molecular Weight460.62 g/mol
Exact Mass460.29
IUPAC Nametert-butyl 4-[3-(1-phenylmethoxycarbonylpiperidin-4-yl)oxypropyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CCCOC2CCN(C(=O)OCc3ccccc3)CC2)CC1
InChIInChI=1S/C26H40N2O5/c1-26(2,3)33-25(30)28-15-11-21(12-16-28)10-7-19-31-23-13-17-27(18-14-23)24(29)32-20-22-8-5-4-6-9-22/h4-6,8-9,21,23H,7,10-20H2,1-3H3
InChIKeyONODQZPCCCZJLA-UHFFFAOYSA-N
XLogP5.23
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.62
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze tert-butyl 4-[3-(1-phenylmethoxycarbonylpiperidin-4-yl)oxypropyl]piperidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

benzyl 4-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]propyl]piperazine-1-carboxylate
CID 166066109
tert-butyl 4-[4-(4-phenylmethoxybutoxy)butoxy]piperidine-1-carboxylate
CID 134492988
benzyl 4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]piperidine-1-carboxylate
CID 68919124
benzyl 4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]sulfanylpiperidine-1-carboxylate
CID 129189016
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]pyrrolidin-3-yl]oxypiperidine-1-carboxylate
CID 167488852
benzyl 4-(5-bromopentyl)piperidine-1-carboxylate
CID 58306239
benzyl 4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperidine-1-carboxylate
CID 131636835
tert-butyl 6,6-difluoro-1-[3-(1-phenylmethoxycarbonylpiperidin-4-yl)propyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 177321166
tert-butyl 3-(3-hydroxypropyl)pyrrolidine-1-carboxylate;tert-butyl 3-(3-phenylmethoxypropyl)pyrrolidine-1-carboxylate
CID 161023380
benzyl 4-[1,3-dihydroxy-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]propan-2-yl]piperidine-1-carboxylate
CID 177118557
benzyl 4-(2-chloroethyl)piperidine-1-carboxylate
CID 71646574

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-(1-phenylmethoxycarbonylpiperidin-4-yl)oxypropyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-(1-phenylmethoxycarbonylpiperidin-4-yl)oxypropyl]piperidine-1-carboxylate (CID 166066118) is tert-butyl 4-[3-(1-phenylmethoxycarbonylpiperidin-4-yl)oxypropyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-(1-phenylmethoxycarbonylpiperidin-4-yl)oxypropyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-(1-phenylmethoxycarbonylpiperidin-4-yl)oxypropyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(CCCOC2CCN(C(=O)OCc3ccccc3)CC2)CC1.
What is the InChIKey of tert-butyl 4-[3-(1-phenylmethoxycarbonylpiperidin-4-yl)oxypropyl]piperidine-1-carboxylate?
The InChIKey is ONODQZPCCCZJLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H40N2O5/c1-26(2,3)33-25(30)28-15-11-21(12-16-28)10-7-19-31-23-13-17-27(18-14-23)24(29)32-20-22-8-5-4-6-9-22/h4-6,8-9,21,23H,7,10-20H2,1-3H3.
What are the key properties of tert-butyl 4-[3-(1-phenylmethoxycarbonylpiperidin-4-yl)oxypropyl]piperidine-1-carboxylate?
tert-butyl 4-[3-(1-phenylmethoxycarbonylpiperidin-4-yl)oxypropyl]piperidine-1-carboxylate has a molecular weight of 460.62 g/mol, XLogP of 5.23, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-(1-phenylmethoxycarbonylpiperidin-4-yl)oxypropyl]piperidine-1-carboxylate is sourced from PubChem (CID 166066118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).