benzyl (2R)-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-(4-oxo-4-phenylmethoxybutyl)carbamoyl]piperidine-1-carboxylate

C31H40N2O7 — CID 131721200

IUPACbenzyl (2R)-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-(4-oxo-4-phenylmethoxybutyl)carbamoyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)CN(CCCC(=O)OCc1ccccc1)C(=O)[C@H]1CCCCN1C(=O)OCc1ccccc1
InChIInChI=1S/C31H40N2O7/c1-31(2,3)40-28(35)21-32(19-12-18-27(34)38-22-24-13-6-4-7-14-24)29(36)26-17-10-11-20-33(26)30(37)39-23-25-15-8-5-9-16-25/h4-9,13-16,26H,10-12,17-23H2,1-3H3/t26-/m1/s1
InChIKeyXGCOKSIZHZGMGF-AREMUKBSSA-N
MW552.67 g/mol
LogP4.87
Rot. Bonds11

About benzyl (2R)-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-(4-oxo-4-phenylmethoxybutyl)carbamoyl]piperidine-1-carboxylate

benzyl (2R)-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-(4-oxo-4-phenylmethoxybutyl)carbamoyl]piperidine-1-carboxylate (PubChem CID 131721200) has the molecular formula C31H40N2O7 and a molecular weight of 552.67 g/mol. Its IUPAC name is benzyl (2R)-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-(4-oxo-4-phenylmethoxybutyl)carbamoyl]piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2R)-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-(4-oxo-4-phenylmethoxybutyl)carbamoyl]piperidine-1-carboxylate
PubChem CID131721200
Molecular FormulaC31H40N2O7
Molecular Weight552.67 g/mol
Exact Mass552.28
IUPAC Namebenzyl (2R)-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-(4-oxo-4-phenylmethoxybutyl)carbamoyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)CN(CCCC(=O)OCc1ccccc1)C(=O)[C@H]1CCCCN1C(=O)OCc1ccccc1
InChIInChI=1S/C31H40N2O7/c1-31(2,3)40-28(35)21-32(19-12-18-27(34)38-22-24-13-6-4-7-14-24)29(36)26-17-10-11-20-33(26)30(37)39-23-25-15-8-5-9-16-25/h4-9,13-16,26H,10-12,17-23H2,1-3H3/t26-/m1/s1
InChIKeyXGCOKSIZHZGMGF-AREMUKBSSA-N
XLogP4.87
TPSA102.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.67
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-O-benzyl 2-O-tert-butyl piperidine-1,2-dicarboxylate
CID 3340153
benzyl (2S)-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]carbamoyl]pyrrolidine-1-carboxylate
CID 13118734
2-O-benzyl 1-O-tert-butyl (2R)-piperidine-1,2-dicarboxylate
CID 58030139
benzyl 4-[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]butanoate
CID 135337820
benzyl (2R)-2-acetylpiperidine-1-carboxylate
CID 89477385
tert-butyl 2-[benzyl(2-hydroxyethyl)carbamoyl]pyrrolidine-1-carboxylate
CID 78854083
benzyl (2S)-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]methyl]piperidine-1-carboxylate
CID 129385635
benzyl 2-[methyl(phenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 14614673
tert-butyl 2-(phenylmethoxycarbamoyl)piperidine-1-carboxylate
CID 60596105
dibenzyl (2S)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]pentanedioate
CID 67580591
benzyl (2S)-2-[[(2S)-1-amino-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopentan-2-yl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]carbamoyl]pyrrolidine-1-carboxylate
CID 68855832
benzyl (2R)-2-[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]ethyl]piperidine-1-carboxylate
CID 129385196

Frequently Asked Questions

What is the IUPAC name of benzyl (2R)-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-(4-oxo-4-phenylmethoxybutyl)carbamoyl]piperidine-1-carboxylate?
The IUPAC name of benzyl (2R)-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-(4-oxo-4-phenylmethoxybutyl)carbamoyl]piperidine-1-carboxylate (CID 131721200) is benzyl (2R)-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-(4-oxo-4-phenylmethoxybutyl)carbamoyl]piperidine-1-carboxylate.
What is the SMILES notation for benzyl (2R)-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-(4-oxo-4-phenylmethoxybutyl)carbamoyl]piperidine-1-carboxylate?
The canonical SMILES for benzyl (2R)-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-(4-oxo-4-phenylmethoxybutyl)carbamoyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)CN(CCCC(=O)OCc1ccccc1)C(=O)[C@H]1CCCCN1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2R)-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-(4-oxo-4-phenylmethoxybutyl)carbamoyl]piperidine-1-carboxylate?
The InChIKey is XGCOKSIZHZGMGF-AREMUKBSSA-N. The full InChI is InChI=1S/C31H40N2O7/c1-31(2,3)40-28(35)21-32(19-12-18-27(34)38-22-24-13-6-4-7-14-24)29(36)26-17-10-11-20-33(26)30(37)39-23-25-15-8-5-9-16-25/h4-9,13-16,26H,10-12,17-23H2,1-3H3/t26-/m1/s1.
What are the key properties of benzyl (2R)-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-(4-oxo-4-phenylmethoxybutyl)carbamoyl]piperidine-1-carboxylate?
benzyl (2R)-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-(4-oxo-4-phenylmethoxybutyl)carbamoyl]piperidine-1-carboxylate has a molecular weight of 552.67 g/mol, XLogP of 4.87, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2R)-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-(4-oxo-4-phenylmethoxybutyl)carbamoyl]piperidine-1-carboxylate is sourced from PubChem (CID 131721200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).