[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] (2S)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate

C17H22ClNO6S — CID 43008145

IUPAC[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] (2S)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate
SMILESCC(C)(C)OC(=O)COC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C17H22ClNO6S/c1-17(2,3)25-15(20)11-24-16(21)14-5-4-10-19(14)26(22,23)13-8-6-12(18)7-9-13/h6-9,14H,4-5,10-11H2,1-3H3/t14-/m0/s1
InChIKeyPTIQBXNUACMSTF-AWEZNQCLSA-N
MW403.88 g/mol
LogP2.38
Rot. Bonds5

About [2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] (2S)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate

[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] (2S)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate (PubChem CID 43008145) has the molecular formula C17H22ClNO6S and a molecular weight of 403.88 g/mol. Its IUPAC name is [2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] (2S)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Name[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] (2S)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate
PubChem CID43008145
Molecular FormulaC17H22ClNO6S
Molecular Weight403.88 g/mol
Exact Mass403.09
IUPAC Name[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] (2S)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate
SMILESCC(C)(C)OC(=O)COC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C17H22ClNO6S/c1-17(2,3)25-15(20)11-24-16(21)14-5-4-10-19(14)26(22,23)13-8-6-12(18)7-9-13/h6-9,14H,4-5,10-11H2,1-3H3/t14-/m0/s1
InChIKeyPTIQBXNUACMSTF-AWEZNQCLSA-N
XLogP2.38
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.88
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 1-(benzenesulfonyl)piperidine-2-carboxylate
CID 55355228
[2-oxo-2-(propylamino)ethyl] (2S)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate
CID 7895110
methyl (2S)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate
CID 2357927
[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 1-(2,4,6-trimethylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 55529364
cyanomethyl (2S)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate
CID 11907616
(3-amino-3-oxopropyl) (2S)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate
CID 18291458
[2-(2-chloroanilino)-2-oxoethyl] (2R)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate
CID 2598923
[2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate
CID 4269838
[2-(2-methoxyanilino)-2-oxoethyl] (2S)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate
CID 2598971
(4-nitrophenyl)methyl (2S)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate
CID 1077245
[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate
CID 3919435
(2-amino-2-oxoethyl) (2S)-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carboxylate
CID 11934998

Frequently Asked Questions

What is the IUPAC name of [2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] (2S)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate?
The IUPAC name of [2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] (2S)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate (CID 43008145) is [2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] (2S)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate.
What is the SMILES notation for [2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] (2S)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate?
The canonical SMILES for [2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] (2S)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate is CC(C)(C)OC(=O)COC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of [2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] (2S)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate?
The InChIKey is PTIQBXNUACMSTF-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H22ClNO6S/c1-17(2,3)25-15(20)11-24-16(21)14-5-4-10-19(14)26(22,23)13-8-6-12(18)7-9-13/h6-9,14H,4-5,10-11H2,1-3H3/t14-/m0/s1.
What are the key properties of [2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] (2S)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate?
[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] (2S)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate has a molecular weight of 403.88 g/mol, XLogP of 2.38, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] (2S)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate is sourced from PubChem (CID 43008145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).