[2-(tert-butylamino)-2-oxoethyl] (2S)-1-(4-methylphenyl)sulfonylpiperidine-2-carboxylate

C19H28N2O5S — CID 7617586

IUPAC[2-(tert-butylamino)-2-oxoethyl] (2S)-1-(4-methylphenyl)sulfonylpiperidine-2-carboxylate
SMILESCc1ccc(S(=O)(=O)N2CCCC[C@H]2C(=O)OCC(=O)NC(C)(C)C)cc1
InChIInChI=1S/C19H28N2O5S/c1-14-8-10-15(11-9-14)27(24,25)21-12-6-5-7-16(21)18(23)26-13-17(22)20-19(2,3)4/h8-11,16H,5-7,12-13H2,1-4H3,(H,20,22)/t16-/m0/s1
InChIKeyGVSQPZCMLYANQH-INIZCTEOSA-N
MW396.51 g/mol
LogP2.00
Rot. Bonds5

About [2-(tert-butylamino)-2-oxoethyl] (2S)-1-(4-methylphenyl)sulfonylpiperidine-2-carboxylate

[2-(tert-butylamino)-2-oxoethyl] (2S)-1-(4-methylphenyl)sulfonylpiperidine-2-carboxylate (PubChem CID 7617586) has the molecular formula C19H28N2O5S and a molecular weight of 396.51 g/mol. Its IUPAC name is [2-(tert-butylamino)-2-oxoethyl] (2S)-1-(4-methylphenyl)sulfonylpiperidine-2-carboxylate.

Molecular Properties

Compound Name[2-(tert-butylamino)-2-oxoethyl] (2S)-1-(4-methylphenyl)sulfonylpiperidine-2-carboxylate
PubChem CID7617586
Molecular FormulaC19H28N2O5S
Molecular Weight396.51 g/mol
Exact Mass396.17
IUPAC Name[2-(tert-butylamino)-2-oxoethyl] (2S)-1-(4-methylphenyl)sulfonylpiperidine-2-carboxylate
SMILESCc1ccc(S(=O)(=O)N2CCCC[C@H]2C(=O)OCC(=O)NC(C)(C)C)cc1
InChIInChI=1S/C19H28N2O5S/c1-14-8-10-15(11-9-14)27(24,25)21-12-6-5-7-16(21)18(23)26-13-17(22)20-19(2,3)4/h8-11,16H,5-7,12-13H2,1-4H3,(H,20,22)/t16-/m0/s1
InChIKeyGVSQPZCMLYANQH-INIZCTEOSA-N
XLogP2.00
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.51
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(cyclopentylamino)-2-oxoethyl] (2R)-1-(4-methylphenyl)sulfonylpiperidine-2-carboxylate
CID 7617627
[2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 55926942
[2-(cyclopropylamino)-2-oxoethyl] (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 11907586
ethyl (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 25421169
[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 51921006
ethyl (2R)-1-(4-tert-butylphenyl)sulfonylpiperidine-2-carboxylate
CID 52505893
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] (2R)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 51920775
[(E)-4-amino-3-cyano-2-oxopent-3-enyl] 1-(4-methylphenyl)sulfonylpiperidine-2-carboxylate
CID 16616657
(4-methylphenyl)methyl 1-(benzenesulfonyl)piperidine-2-carboxylate
CID 18227376
[2-oxo-2-(2-propan-2-ylanilino)ethyl] (2R)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 2105579
methyl (2R)-1-(4-methylphenyl)sulfonylazetidine-2-carboxylate
CID 102306773
2-oxopropyl 1-(4-acetylphenyl)sulfonylpiperidine-2-carboxylate
CID 42978293

Frequently Asked Questions

What is the IUPAC name of [2-(tert-butylamino)-2-oxoethyl] (2S)-1-(4-methylphenyl)sulfonylpiperidine-2-carboxylate?
The IUPAC name of [2-(tert-butylamino)-2-oxoethyl] (2S)-1-(4-methylphenyl)sulfonylpiperidine-2-carboxylate (CID 7617586) is [2-(tert-butylamino)-2-oxoethyl] (2S)-1-(4-methylphenyl)sulfonylpiperidine-2-carboxylate.
What is the SMILES notation for [2-(tert-butylamino)-2-oxoethyl] (2S)-1-(4-methylphenyl)sulfonylpiperidine-2-carboxylate?
The canonical SMILES for [2-(tert-butylamino)-2-oxoethyl] (2S)-1-(4-methylphenyl)sulfonylpiperidine-2-carboxylate is Cc1ccc(S(=O)(=O)N2CCCC[C@H]2C(=O)OCC(=O)NC(C)(C)C)cc1.
What is the InChIKey of [2-(tert-butylamino)-2-oxoethyl] (2S)-1-(4-methylphenyl)sulfonylpiperidine-2-carboxylate?
The InChIKey is GVSQPZCMLYANQH-INIZCTEOSA-N. The full InChI is InChI=1S/C19H28N2O5S/c1-14-8-10-15(11-9-14)27(24,25)21-12-6-5-7-16(21)18(23)26-13-17(22)20-19(2,3)4/h8-11,16H,5-7,12-13H2,1-4H3,(H,20,22)/t16-/m0/s1.
What are the key properties of [2-(tert-butylamino)-2-oxoethyl] (2S)-1-(4-methylphenyl)sulfonylpiperidine-2-carboxylate?
[2-(tert-butylamino)-2-oxoethyl] (2S)-1-(4-methylphenyl)sulfonylpiperidine-2-carboxylate has a molecular weight of 396.51 g/mol, XLogP of 2.00, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(tert-butylamino)-2-oxoethyl] (2S)-1-(4-methylphenyl)sulfonylpiperidine-2-carboxylate is sourced from PubChem (CID 7617586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).