tert-butyl 4-[[4-(2-ethoxy-2-oxo-1-phenylethyl)-1H-pyrazol-5-yl]-(4-methylcyclohexanecarbonyl)amino]piperidine-1-carboxylate

C31H44N4O5 — CID 69365170

IUPACtert-butyl 4-[[4-(2-ethoxy-2-oxo-1-phenylethyl)-1H-pyrazol-5-yl]-(4-methylcyclohexanecarbonyl)amino]piperidine-1-carboxylate
SMILESCCOC(=O)C(c1ccccc1)c1cn[nH]c1N(C(=O)C1CCC(C)CC1)C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C31H44N4O5/c1-6-39-29(37)26(22-10-8-7-9-11-22)25-20-32-33-27(25)35(28(36)23-14-12-21(2)13-15-23)24-16-18-34(19-17-24)30(38)40-31(3,4)5/h7-11,20-21,23-24,26H,6,12-19H2,1-5H3,(H,32,33)
InChIKeyULQFGGWFRUSFIY-UHFFFAOYSA-N
MW552.72 g/mol
LogP5.66
Rot. Bonds7

About tert-butyl 4-[[4-(2-ethoxy-2-oxo-1-phenylethyl)-1H-pyrazol-5-yl]-(4-methylcyclohexanecarbonyl)amino]piperidine-1-carboxylate

tert-butyl 4-[[4-(2-ethoxy-2-oxo-1-phenylethyl)-1H-pyrazol-5-yl]-(4-methylcyclohexanecarbonyl)amino]piperidine-1-carboxylate (PubChem CID 69365170) has the molecular formula C31H44N4O5 and a molecular weight of 552.72 g/mol. Its IUPAC name is tert-butyl 4-[[4-(2-ethoxy-2-oxo-1-phenylethyl)-1H-pyrazol-5-yl]-(4-methylcyclohexanecarbonyl)amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[4-(2-ethoxy-2-oxo-1-phenylethyl)-1H-pyrazol-5-yl]-(4-methylcyclohexanecarbonyl)amino]piperidine-1-carboxylate
PubChem CID69365170
Molecular FormulaC31H44N4O5
Molecular Weight552.72 g/mol
Exact Mass552.33
IUPAC Nametert-butyl 4-[[4-(2-ethoxy-2-oxo-1-phenylethyl)-1H-pyrazol-5-yl]-(4-methylcyclohexanecarbonyl)amino]piperidine-1-carboxylate
SMILESCCOC(=O)C(c1ccccc1)c1cn[nH]c1N(C(=O)C1CCC(C)CC1)C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C31H44N4O5/c1-6-39-29(37)26(22-10-8-7-9-11-22)25-20-32-33-27(25)35(28(36)23-14-12-21(2)13-15-23)24-16-18-34(19-17-24)30(38)40-31(3,4)5/h7-11,20-21,23-24,26H,6,12-19H2,1-5H3,(H,32,33)
InChIKeyULQFGGWFRUSFIY-UHFFFAOYSA-N
XLogP5.66
TPSA104.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.72
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl 4-[hydroxy(phenyl)methyl]piperidine-1-carboxylate
CID 11818626
tert-butyl 4-[(2S)-2-amino-2-phenylethyl]piperidine-1-carboxylate
CID 124671052
tert-butyl 4-(N-(2-ethoxy-2-oxoethyl)anilino)piperidine-1-carboxylate
CID 126511699
tert-butyl 4-[1-(4-bromophenyl)-2-ethoxy-2-oxoethyl]piperidine-1-carboxylate
CID 121454620
tert-butyl 4-(1-phenylbutylcarbamoyl)piperidine-1-carboxylate
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tert-butyl 4-(2,2-diphenylacetyl)piperazine-1-carboxylate
CID 16617188
tert-butyl 4-[methyl-(5-methylpyrimidin-2-yl)amino]piperidine-1-carboxylate
CID 172906292
tert-butyl 4-[phenyl(propan-2-yl)carbamoyl]piperidine-1-carboxylate
CID 123747979
tert-butyl 4-[1-(4-fluorophenyl)-2-(2,2,2-trifluoroethoxy)ethyl]piperidine-1-carboxylate
CID 155674403
tert-butyl 4-(2-ethoxy-1-iodo-2-oxoethyl)piperidine-1-carboxylate
CID 45357856
tert-butyl 4-[2-hydroxy-1-(4-methylphenyl)ethyl]piperidine-1-carboxylate
CID 143382792
tert-butyl 4-[(5-acetyloxytetrazol-2-yl)-phenylmethyl]piperidine-1-carboxylate
CID 156640509

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[4-(2-ethoxy-2-oxo-1-phenylethyl)-1H-pyrazol-5-yl]-(4-methylcyclohexanecarbonyl)amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[4-(2-ethoxy-2-oxo-1-phenylethyl)-1H-pyrazol-5-yl]-(4-methylcyclohexanecarbonyl)amino]piperidine-1-carboxylate (CID 69365170) is tert-butyl 4-[[4-(2-ethoxy-2-oxo-1-phenylethyl)-1H-pyrazol-5-yl]-(4-methylcyclohexanecarbonyl)amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[4-(2-ethoxy-2-oxo-1-phenylethyl)-1H-pyrazol-5-yl]-(4-methylcyclohexanecarbonyl)amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[4-(2-ethoxy-2-oxo-1-phenylethyl)-1H-pyrazol-5-yl]-(4-methylcyclohexanecarbonyl)amino]piperidine-1-carboxylate is CCOC(=O)C(c1ccccc1)c1cn[nH]c1N(C(=O)C1CCC(C)CC1)C1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[[4-(2-ethoxy-2-oxo-1-phenylethyl)-1H-pyrazol-5-yl]-(4-methylcyclohexanecarbonyl)amino]piperidine-1-carboxylate?
The InChIKey is ULQFGGWFRUSFIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H44N4O5/c1-6-39-29(37)26(22-10-8-7-9-11-22)25-20-32-33-27(25)35(28(36)23-14-12-21(2)13-15-23)24-16-18-34(19-17-24)30(38)40-31(3,4)5/h7-11,20-21,23-24,26H,6,12-19H2,1-5H3,(H,32,33).
What are the key properties of tert-butyl 4-[[4-(2-ethoxy-2-oxo-1-phenylethyl)-1H-pyrazol-5-yl]-(4-methylcyclohexanecarbonyl)amino]piperidine-1-carboxylate?
tert-butyl 4-[[4-(2-ethoxy-2-oxo-1-phenylethyl)-1H-pyrazol-5-yl]-(4-methylcyclohexanecarbonyl)amino]piperidine-1-carboxylate has a molecular weight of 552.72 g/mol, XLogP of 5.66, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[4-(2-ethoxy-2-oxo-1-phenylethyl)-1H-pyrazol-5-yl]-(4-methylcyclohexanecarbonyl)amino]piperidine-1-carboxylate is sourced from PubChem (CID 69365170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).