benzyl 4-[[4-acetyloxybutyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]piperidine-1-carboxylate

C25H38N2O6 — CID 139906718

IUPACbenzyl 4-[[4-acetyloxybutyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]piperidine-1-carboxylate
SMILESCC(=O)OCCCCN(CC1CCN(C(=O)OCc2ccccc2)CC1)C(=O)OC(C)(C)C
InChIInChI=1S/C25H38N2O6/c1-20(28)31-17-9-8-14-27(24(30)33-25(2,3)4)18-21-12-15-26(16-13-21)23(29)32-19-22-10-6-5-7-11-22/h5-7,10-11,21H,8-9,12-19H2,1-4H3
InChIKeyRLOGEQWPVROONR-UHFFFAOYSA-N
MW462.59 g/mol
LogP4.62
Rot. Bonds9

About benzyl 4-[[4-acetyloxybutyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]piperidine-1-carboxylate

benzyl 4-[[4-acetyloxybutyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]piperidine-1-carboxylate (PubChem CID 139906718) has the molecular formula C25H38N2O6 and a molecular weight of 462.59 g/mol. Its IUPAC name is benzyl 4-[[4-acetyloxybutyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[[4-acetyloxybutyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]piperidine-1-carboxylate
PubChem CID139906718
Molecular FormulaC25H38N2O6
Molecular Weight462.59 g/mol
Exact Mass462.27
IUPAC Namebenzyl 4-[[4-acetyloxybutyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]piperidine-1-carboxylate
SMILESCC(=O)OCCCCN(CC1CCN(C(=O)OCc2ccccc2)CC1)C(=O)OC(C)(C)C
InChIInChI=1S/C25H38N2O6/c1-20(28)31-17-9-8-14-27(24(30)33-25(2,3)4)18-21-12-15-26(16-13-21)23(29)32-19-22-10-6-5-7-11-22/h5-7,10-11,21H,8-9,12-19H2,1-4H3
InChIKeyRLOGEQWPVROONR-UHFFFAOYSA-N
XLogP4.62
TPSA85.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.59
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

benzyl 4-[[2-methoxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]piperidine-1-carboxylate
CID 157021734
benzyl 4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperidine-1-carboxylate
CID 131636835
tert-butyl 4-[3-(1-phenylmethoxycarbonylpiperidin-4-yl)oxypropyl]piperidine-1-carboxylate
CID 166066118
benzyl 4-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]propyl]piperazine-1-carboxylate
CID 166066109
benzyl 4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]sulfanylpiperidine-1-carboxylate
CID 129189016
benzyl 3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidine-1-carboxylate
CID 46835598
benzyl (3R)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidine-1-carboxylate
CID 58940619
benzyl 4-[2-hydroxy-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]propyl]piperidine-1-carboxylate
CID 177321170
benzyl 4-[(2-aminophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidine-1-carboxylate
CID 155090457
benzyl 4-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidin-1-yl]piperidine-1-carboxylate
CID 177301155
benzyl 4-(2-chloroethyl)piperidine-1-carboxylate
CID 71646574
benzyl 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-hydroxypiperidine-1-carboxylate
CID 59455623

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[[4-acetyloxybutyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]piperidine-1-carboxylate?
The IUPAC name of benzyl 4-[[4-acetyloxybutyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]piperidine-1-carboxylate (CID 139906718) is benzyl 4-[[4-acetyloxybutyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]piperidine-1-carboxylate.
What is the SMILES notation for benzyl 4-[[4-acetyloxybutyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]piperidine-1-carboxylate?
The canonical SMILES for benzyl 4-[[4-acetyloxybutyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]piperidine-1-carboxylate is CC(=O)OCCCCN(CC1CCN(C(=O)OCc2ccccc2)CC1)C(=O)OC(C)(C)C.
What is the InChIKey of benzyl 4-[[4-acetyloxybutyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]piperidine-1-carboxylate?
The InChIKey is RLOGEQWPVROONR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38N2O6/c1-20(28)31-17-9-8-14-27(24(30)33-25(2,3)4)18-21-12-15-26(16-13-21)23(29)32-19-22-10-6-5-7-11-22/h5-7,10-11,21H,8-9,12-19H2,1-4H3.
What are the key properties of benzyl 4-[[4-acetyloxybutyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]piperidine-1-carboxylate?
benzyl 4-[[4-acetyloxybutyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]piperidine-1-carboxylate has a molecular weight of 462.59 g/mol, XLogP of 4.62, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[[4-acetyloxybutyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 139906718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).