1-O-tert-butyl 3-O-[2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl] piperidine-1,3-dicarboxylate

C22H32N2O5 — CID 55443330

IUPAC1-O-tert-butyl 3-O-[2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl] piperidine-1,3-dicarboxylate
SMILESCc1ccccc1CCNC(=O)COC(=O)C1CCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C22H32N2O5/c1-16-8-5-6-9-17(16)11-12-23-19(25)15-28-20(26)18-10-7-13-24(14-18)21(27)29-22(2,3)4/h5-6,8-9,18H,7,10-15H2,1-4H3,(H,23,25)
InChIKeyBVELPUPFLBXDRY-UHFFFAOYSA-N
MW404.51 g/mol
LogP2.84
Rot. Bonds6

About 1-O-tert-butyl 3-O-[2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl] piperidine-1,3-dicarboxylate

1-O-tert-butyl 3-O-[2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl] piperidine-1,3-dicarboxylate (PubChem CID 55443330) has the molecular formula C22H32N2O5 and a molecular weight of 404.51 g/mol. Its IUPAC name is 1-O-tert-butyl 3-O-[2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl] piperidine-1,3-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 3-O-[2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl] piperidine-1,3-dicarboxylate
PubChem CID55443330
Molecular FormulaC22H32N2O5
Molecular Weight404.51 g/mol
Exact Mass404.23
IUPAC Name1-O-tert-butyl 3-O-[2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl] piperidine-1,3-dicarboxylate
SMILESCc1ccccc1CCNC(=O)COC(=O)C1CCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C22H32N2O5/c1-16-8-5-6-9-17(16)11-12-23-19(25)15-28-20(26)18-10-7-13-24(14-18)21(27)29-22(2,3)4/h5-6,8-9,18H,7,10-15H2,1-4H3,(H,23,25)
InChIKeyBVELPUPFLBXDRY-UHFFFAOYSA-N
XLogP2.84
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.51
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-O-tert-butyl 3-O-[2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl] piperidine-1,3-dicarboxylate with MolForge

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Related Compounds

1-O-tert-butyl 3-O-[2-(methylamino)-2-oxoethyl] piperidine-1,3-dicarboxylate
CID 47013868
tert-butyl 3-[2-(2-methylphenyl)acetyl]pyrrolidine-1-carboxylate
CID 107091890
tert-butyl (3R)-3-(2-methylbenzoyl)piperidine-1-carboxylate
CID 59382852
[2-oxo-2-(2-phenylethylamino)ethyl] 1-(phenylcarbamoyl)piperidine-3-carboxylate
CID 55426064
tert-butyl 3-[[2-(2-ethylanilino)-2-oxoethyl]carbamoyl]piperidine-1-carboxylate
CID 24512754
tert-butyl (3S)-3-[(2-ethylphenyl)carbamoyl]piperidine-1-carboxylate
CID 31263103
1-O-tert-butyl 4-O-[2-oxo-2-[[(2R)-2-phenylpropyl]amino]ethyl] piperidine-1,4-dicarboxylate
CID 8924669
tert-butyl 3-[2-(2-bromo-4,5-dimethoxyphenyl)ethylcarbamoyl]piperidine-1-carboxylate
CID 24551284
1-O-tert-butyl 3-O-[2-(4-methoxycarbonylpiperidin-1-yl)-2-oxoethyl] piperidine-1,3-dicarboxylate
CID 55443009
tert-butyl (3S)-3-[methyl-[(2-methylphenyl)methyl]amino]pyrrolidine-1-carboxylate
CID 59891400
tert-butyl 3-[2-(4-methyl-5-phenyl-1,2,4-triazol-3-yl)ethylcarbamoyl]piperidine-1-carboxylate
CID 75478447
ethyl (3R)-1-(2-phenylethylcarbamothioyl)piperidine-3-carboxylate
CID 939416

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 3-O-[2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl] piperidine-1,3-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 3-O-[2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl] piperidine-1,3-dicarboxylate (CID 55443330) is 1-O-tert-butyl 3-O-[2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl] piperidine-1,3-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 3-O-[2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl] piperidine-1,3-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 3-O-[2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl] piperidine-1,3-dicarboxylate is Cc1ccccc1CCNC(=O)COC(=O)C1CCCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of 1-O-tert-butyl 3-O-[2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl] piperidine-1,3-dicarboxylate?
The InChIKey is BVELPUPFLBXDRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N2O5/c1-16-8-5-6-9-17(16)11-12-23-19(25)15-28-20(26)18-10-7-13-24(14-18)21(27)29-22(2,3)4/h5-6,8-9,18H,7,10-15H2,1-4H3,(H,23,25).
What are the key properties of 1-O-tert-butyl 3-O-[2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl] piperidine-1,3-dicarboxylate?
1-O-tert-butyl 3-O-[2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl] piperidine-1,3-dicarboxylate has a molecular weight of 404.51 g/mol, XLogP of 2.84, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 3-O-[2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl] piperidine-1,3-dicarboxylate is sourced from PubChem (CID 55443330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).