(2-oxo-2-propan-2-yloxyethyl) 1-(4-tert-butylphenyl)sulfonylpiperidine-4-carboxylate

C21H31NO6S — CID 46658315

IUPAC(2-oxo-2-propan-2-yloxyethyl) 1-(4-tert-butylphenyl)sulfonylpiperidine-4-carboxylate
SMILESCC(C)OC(=O)COC(=O)C1CCN(S(=O)(=O)c2ccc(C(C)(C)C)cc2)CC1
InChIInChI=1S/C21H31NO6S/c1-15(2)28-19(23)14-27-20(24)16-10-12-22(13-11-16)29(25,26)18-8-6-17(7-9-18)21(3,4)5/h6-9,15-16H,10-14H2,1-5H3
InChIKeyKMQRPJXLFUHZNJ-UHFFFAOYSA-N
MW425.55 g/mol
LogP2.88
Rot. Bonds6

About (2-oxo-2-propan-2-yloxyethyl) 1-(4-tert-butylphenyl)sulfonylpiperidine-4-carboxylate

(2-oxo-2-propan-2-yloxyethyl) 1-(4-tert-butylphenyl)sulfonylpiperidine-4-carboxylate (PubChem CID 46658315) has the molecular formula C21H31NO6S and a molecular weight of 425.55 g/mol. Its IUPAC name is (2-oxo-2-propan-2-yloxyethyl) 1-(4-tert-butylphenyl)sulfonylpiperidine-4-carboxylate.

Molecular Properties

Compound Name(2-oxo-2-propan-2-yloxyethyl) 1-(4-tert-butylphenyl)sulfonylpiperidine-4-carboxylate
PubChem CID46658315
Molecular FormulaC21H31NO6S
Molecular Weight425.55 g/mol
Exact Mass425.19
IUPAC Name(2-oxo-2-propan-2-yloxyethyl) 1-(4-tert-butylphenyl)sulfonylpiperidine-4-carboxylate
SMILESCC(C)OC(=O)COC(=O)C1CCN(S(=O)(=O)c2ccc(C(C)(C)C)cc2)CC1
InChIInChI=1S/C21H31NO6S/c1-15(2)28-19(23)14-27-20(24)16-10-12-22(13-11-16)29(25,26)18-8-6-17(7-9-18)21(3,4)5/h6-9,15-16H,10-14H2,1-5H3
InChIKeyKMQRPJXLFUHZNJ-UHFFFAOYSA-N
XLogP2.88
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.55
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (2-oxo-2-propan-2-yloxyethyl) 1-(4-tert-butylphenyl)sulfonylpiperidine-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-[bis(2-methoxyethyl)amino]-2-oxoethyl] 1-(4-tert-butylphenyl)sulfonylpiperidine-4-carboxylate
CID 47003887
[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 1-(4-tert-butylphenyl)sulfonylpiperidine-4-carboxylate
CID 55311954
1-[1-(4-tert-butylphenyl)sulfonylpiperidin-4-yl]ethanamine
CID 119974952
[1-[cyclohexyl(methyl)amino]-1-oxopropan-2-yl] 1-(4-tert-butylphenyl)sulfonylpiperidine-4-carboxylate
CID 25162207
(5-methoxycarbonylfuran-2-yl)methyl 1-(4-tert-butylphenyl)sulfonylpiperidine-4-carboxylate
CID 31226393
ethyl 1-[4-(azepan-1-ylsulfonyl)phenyl]sulfonylpiperidine-4-carboxylate
CID 1167102
2-methylpropyl 1-(4-methoxyphenyl)sulfonylpiperidine-4-carboxylate
CID 24557075
cis-[2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] (1R,2S)-2-methylcyclopropane-1-carboxylate
CID 9230393
trans-[2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] (1R,2R)-2-methylcyclopropane-1-carboxylate
CID 9230392
[2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl] 1-ethylsulfonylpiperidine-4-carboxylate
CID 55404012
[2-(3-methylbutylamino)-2-oxoethyl] 1-(4-fluorophenyl)sulfonylpiperidine-4-carboxylate
CID 7739748
[2-(carbamoylamino)-2-oxoethyl] 1-(benzenesulfonyl)piperidine-4-carboxylate
CID 18285375

Frequently Asked Questions

What is the IUPAC name of (2-oxo-2-propan-2-yloxyethyl) 1-(4-tert-butylphenyl)sulfonylpiperidine-4-carboxylate?
The IUPAC name of (2-oxo-2-propan-2-yloxyethyl) 1-(4-tert-butylphenyl)sulfonylpiperidine-4-carboxylate (CID 46658315) is (2-oxo-2-propan-2-yloxyethyl) 1-(4-tert-butylphenyl)sulfonylpiperidine-4-carboxylate.
What is the SMILES notation for (2-oxo-2-propan-2-yloxyethyl) 1-(4-tert-butylphenyl)sulfonylpiperidine-4-carboxylate?
The canonical SMILES for (2-oxo-2-propan-2-yloxyethyl) 1-(4-tert-butylphenyl)sulfonylpiperidine-4-carboxylate is CC(C)OC(=O)COC(=O)C1CCN(S(=O)(=O)c2ccc(C(C)(C)C)cc2)CC1.
What is the InChIKey of (2-oxo-2-propan-2-yloxyethyl) 1-(4-tert-butylphenyl)sulfonylpiperidine-4-carboxylate?
The InChIKey is KMQRPJXLFUHZNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31NO6S/c1-15(2)28-19(23)14-27-20(24)16-10-12-22(13-11-16)29(25,26)18-8-6-17(7-9-18)21(3,4)5/h6-9,15-16H,10-14H2,1-5H3.
What are the key properties of (2-oxo-2-propan-2-yloxyethyl) 1-(4-tert-butylphenyl)sulfonylpiperidine-4-carboxylate?
(2-oxo-2-propan-2-yloxyethyl) 1-(4-tert-butylphenyl)sulfonylpiperidine-4-carboxylate has a molecular weight of 425.55 g/mol, XLogP of 2.88, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxo-2-propan-2-yloxyethyl) 1-(4-tert-butylphenyl)sulfonylpiperidine-4-carboxylate is sourced from PubChem (CID 46658315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).