tert-butyl 2-[[(1S)-1-(4-methoxycarbonylphenyl)ethyl]carbamoyl]-4,4-dimethylpiperidine-1-carboxylate

C23H34N2O5 — CID 71187444

IUPACtert-butyl 2-[[(1S)-1-(4-methoxycarbonylphenyl)ethyl]carbamoyl]-4,4-dimethylpiperidine-1-carboxylate
SMILESCOC(=O)c1ccc([C@H](C)NC(=O)C2CC(C)(C)CCN2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C23H34N2O5/c1-15(16-8-10-17(11-9-16)20(27)29-7)24-19(26)18-14-23(5,6)12-13-25(18)21(28)30-22(2,3)4/h8-11,15,18H,12-14H2,1-7H3,(H,24,26)/t15-,18?/m0/s1
InChIKeyORKMCDYZAWFHJF-BUSXIPJBSA-N
MW418.53 g/mol
LogP4.08
Rot. Bonds4

About tert-butyl 2-[[(1S)-1-(4-methoxycarbonylphenyl)ethyl]carbamoyl]-4,4-dimethylpiperidine-1-carboxylate

tert-butyl 2-[[(1S)-1-(4-methoxycarbonylphenyl)ethyl]carbamoyl]-4,4-dimethylpiperidine-1-carboxylate (PubChem CID 71187444) has the molecular formula C23H34N2O5 and a molecular weight of 418.53 g/mol. Its IUPAC name is tert-butyl 2-[[(1S)-1-(4-methoxycarbonylphenyl)ethyl]carbamoyl]-4,4-dimethylpiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[[(1S)-1-(4-methoxycarbonylphenyl)ethyl]carbamoyl]-4,4-dimethylpiperidine-1-carboxylate
PubChem CID71187444
Molecular FormulaC23H34N2O5
Molecular Weight418.53 g/mol
Exact Mass418.25
IUPAC Nametert-butyl 2-[[(1S)-1-(4-methoxycarbonylphenyl)ethyl]carbamoyl]-4,4-dimethylpiperidine-1-carboxylate
SMILESCOC(=O)c1ccc([C@H](C)NC(=O)C2CC(C)(C)CCN2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C23H34N2O5/c1-15(16-8-10-17(11-9-16)20(27)29-7)24-19(26)18-14-23(5,6)12-13-25(18)21(28)30-22(2,3)4/h8-11,15,18H,12-14H2,1-7H3,(H,24,26)/t15-,18?/m0/s1
InChIKeyORKMCDYZAWFHJF-BUSXIPJBSA-N
XLogP4.08
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.53
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl (2R)-2-[[(1S)-1-(4-methoxycarbonylphenyl)ethyl]carbamoyl]-4,4-dimethylpiperidine-1-carboxylate
CID 122530124
tert-butyl 4-fluoro-2-[[(1S)-1-(4-methoxycarbonylphenyl)ethyl]carbamoyl]piperidine-1-carboxylate
CID 71187534
tert-butyl (1R,4R,6R)-4-[[(1S)-1-(4-methoxycarbonylphenyl)ethyl]carbamoyl]-3-azabicyclo[4.1.0]heptane-3-carboxylate
CID 130442305
tert-butyl (2S)-2-[[(1S)-1-(4-chlorophenyl)ethyl]carbamoyl]pyrrolidine-1-carboxylate
CID 51968674
tert-butyl 2-(2-aminobenzoyl)-4,4-dimethylpiperidine-1-carboxylate
CID 10640342
tert-butyl (2R)-2-[[(1R)-1-pyridin-4-ylethyl]carbamoyl]piperidine-1-carboxylate
CID 95179847
tert-butyl (6S)-2-fluoro-6-(4-methoxycarbonylphenyl)-7-azaspiro[3.5]nonane-7-carboxylate
CID 178046957
tert-butyl (2R)-2-[[1-(4-methoxycarbonylphenyl)cyclopropyl]carbamoyl]piperidine-1-carboxylate
CID 86731619
methyl 4-[(1S)-1-[[(2R)-4,4-difluoro-1-(2-phenoxyethyl)piperidine-2-carbonyl]amino]ethyl]benzoate
CID 122530130
methyl 4-[(1S)-1-[[(2S)-4,4-difluoro-1-(2-phenoxyethyl)piperidine-2-carbonyl]amino]ethyl]benzoate
CID 122530121
methyl 4-[1-[[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexanecarbonyl]amino]ethyl]benzoate
CID 174186419
tert-butyl 2-[1-(3,4-diethoxyphenyl)ethylcarbamoyl]pyrrolidine-1-carboxylate
CID 55330650

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[(1S)-1-(4-methoxycarbonylphenyl)ethyl]carbamoyl]-4,4-dimethylpiperidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[[(1S)-1-(4-methoxycarbonylphenyl)ethyl]carbamoyl]-4,4-dimethylpiperidine-1-carboxylate (CID 71187444) is tert-butyl 2-[[(1S)-1-(4-methoxycarbonylphenyl)ethyl]carbamoyl]-4,4-dimethylpiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[[(1S)-1-(4-methoxycarbonylphenyl)ethyl]carbamoyl]-4,4-dimethylpiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[[(1S)-1-(4-methoxycarbonylphenyl)ethyl]carbamoyl]-4,4-dimethylpiperidine-1-carboxylate is COC(=O)c1ccc([C@H](C)NC(=O)C2CC(C)(C)CCN2C(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl 2-[[(1S)-1-(4-methoxycarbonylphenyl)ethyl]carbamoyl]-4,4-dimethylpiperidine-1-carboxylate?
The InChIKey is ORKMCDYZAWFHJF-BUSXIPJBSA-N. The full InChI is InChI=1S/C23H34N2O5/c1-15(16-8-10-17(11-9-16)20(27)29-7)24-19(26)18-14-23(5,6)12-13-25(18)21(28)30-22(2,3)4/h8-11,15,18H,12-14H2,1-7H3,(H,24,26)/t15-,18?/m0/s1.
What are the key properties of tert-butyl 2-[[(1S)-1-(4-methoxycarbonylphenyl)ethyl]carbamoyl]-4,4-dimethylpiperidine-1-carboxylate?
tert-butyl 2-[[(1S)-1-(4-methoxycarbonylphenyl)ethyl]carbamoyl]-4,4-dimethylpiperidine-1-carboxylate has a molecular weight of 418.53 g/mol, XLogP of 4.08, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[(1S)-1-(4-methoxycarbonylphenyl)ethyl]carbamoyl]-4,4-dimethylpiperidine-1-carboxylate is sourced from PubChem (CID 71187444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).