1-O-tert-butyl 4-O-[2-[[(1R)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] piperidine-1,4-dicarboxylate

C23H34N2O5 — CID 8924813

IUPAC1-O-tert-butyl 4-O-[2-[[(1R)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] piperidine-1,4-dicarboxylate
SMILESCc1ccc([C@@H](C)NC(=O)COC(=O)C2CCN(C(=O)OC(C)(C)C)CC2)cc1C
InChIInChI=1S/C23H34N2O5/c1-15-7-8-19(13-16(15)2)17(3)24-20(26)14-29-21(27)18-9-11-25(12-10-18)22(28)30-23(4,5)6/h7-8,13,17-18H,9-12,14H2,1-6H3,(H,24,26)/t17-/m1/s1
InChIKeyNNPVWBOMSLHTMZ-QGZVFWFLSA-N
MW418.53 g/mol
LogP3.67
Rot. Bonds5

About 1-O-tert-butyl 4-O-[2-[[(1R)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] piperidine-1,4-dicarboxylate

1-O-tert-butyl 4-O-[2-[[(1R)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] piperidine-1,4-dicarboxylate (PubChem CID 8924813) has the molecular formula C23H34N2O5 and a molecular weight of 418.53 g/mol. Its IUPAC name is 1-O-tert-butyl 4-O-[2-[[(1R)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] piperidine-1,4-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 4-O-[2-[[(1R)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] piperidine-1,4-dicarboxylate
PubChem CID8924813
Molecular FormulaC23H34N2O5
Molecular Weight418.53 g/mol
Exact Mass418.25
IUPAC Name1-O-tert-butyl 4-O-[2-[[(1R)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] piperidine-1,4-dicarboxylate
SMILESCc1ccc([C@@H](C)NC(=O)COC(=O)C2CCN(C(=O)OC(C)(C)C)CC2)cc1C
InChIInChI=1S/C23H34N2O5/c1-15-7-8-19(13-16(15)2)17(3)24-20(26)14-29-21(27)18-9-11-25(12-10-18)22(28)30-23(4,5)6/h7-8,13,17-18H,9-12,14H2,1-6H3,(H,24,26)/t17-/m1/s1
InChIKeyNNPVWBOMSLHTMZ-QGZVFWFLSA-N
XLogP3.67
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.53
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-O-tert-butyl 4-O-[2-[[(1R)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] piperidine-1,4-dicarboxylate with MolForge

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Related Compounds

4-O-[2-[1-(3,4-dimethylphenyl)ethylamino]-2-oxoethyl] 1-O-(2,2,2-trifluoroethyl) piperidine-1,4-dicarboxylate
CID 46540565
1-O-tert-butyl 4-O-[2-[[(1R)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl] piperidine-1,4-dicarboxylate
CID 8924883
[2-[1-(3,4-dichlorophenyl)ethylamino]-2-oxoethyl] 1-(2,2-dimethylpropanoyl)piperidine-4-carboxylate
CID 46812420
tert-butyl 3-[1-(3,4-dimethylphenyl)ethylamino]pyrrolidine-1-carboxylate
CID 107239352
1-O-tert-butyl 4-O-[2-oxo-2-[[(2R)-2-phenylpropyl]amino]ethyl] piperidine-1,4-dicarboxylate
CID 8924669
tert-butyl 4-[[(1R)-1-phenylethyl]carbamoyl]piperidine-1-carboxylate
CID 7323759
1-O-tert-butyl 4-O-[2-(tert-butylcarbamoylamino)-2-oxoethyl] piperidine-1,4-dicarboxylate
CID 8924145
1-O-tert-butyl 4-O-[2-oxo-2-(2-phenylsulfanylanilino)ethyl] piperidine-1,4-dicarboxylate
CID 46826973
[2-[[(1S)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] 2-(3,4-dimethylphenyl)acetate
CID 7904361
1-O-tert-butyl 4-O-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] piperidine-1,4-dicarboxylate
CID 8923958
1-O-tert-butyl 4-O-[2-[(2-methoxybenzoyl)amino]-2-oxoethyl] piperidine-1,4-dicarboxylate
CID 8924245
ethyl 1-[2-[1-(3,4-dimethylphenyl)ethylamino]-2-oxoethyl]piperidine-3-carboxylate
CID 51170825

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 4-O-[2-[[(1R)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] piperidine-1,4-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 4-O-[2-[[(1R)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] piperidine-1,4-dicarboxylate (CID 8924813) is 1-O-tert-butyl 4-O-[2-[[(1R)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] piperidine-1,4-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 4-O-[2-[[(1R)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] piperidine-1,4-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 4-O-[2-[[(1R)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] piperidine-1,4-dicarboxylate is Cc1ccc([C@@H](C)NC(=O)COC(=O)C2CCN(C(=O)OC(C)(C)C)CC2)cc1C.
What is the InChIKey of 1-O-tert-butyl 4-O-[2-[[(1R)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] piperidine-1,4-dicarboxylate?
The InChIKey is NNPVWBOMSLHTMZ-QGZVFWFLSA-N. The full InChI is InChI=1S/C23H34N2O5/c1-15-7-8-19(13-16(15)2)17(3)24-20(26)14-29-21(27)18-9-11-25(12-10-18)22(28)30-23(4,5)6/h7-8,13,17-18H,9-12,14H2,1-6H3,(H,24,26)/t17-/m1/s1.
What are the key properties of 1-O-tert-butyl 4-O-[2-[[(1R)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] piperidine-1,4-dicarboxylate?
1-O-tert-butyl 4-O-[2-[[(1R)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] piperidine-1,4-dicarboxylate has a molecular weight of 418.53 g/mol, XLogP of 3.67, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 4-O-[2-[[(1R)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] piperidine-1,4-dicarboxylate is sourced from PubChem (CID 8924813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).