[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate

C17H22ClNO6S — CID 43000374

IUPAC[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate
SMILESCC(C)(C)OC(=O)COC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1
InChIInChI=1S/C17H22ClNO6S/c1-17(2,3)25-15(20)11-24-16(21)12-6-7-13(18)14(10-12)26(22,23)19-8-4-5-9-19/h6-7,10H,4-5,8-9,11H2,1-3H3
InChIKeyMCMWBVDLUDRBBS-UHFFFAOYSA-N
MW403.88 g/mol
LogP2.62
Rot. Bonds5

About [2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate

[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate (PubChem CID 43000374) 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] 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate.

Molecular Properties

Compound Name[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate
PubChem CID43000374
Molecular FormulaC17H22ClNO6S
Molecular Weight403.88 g/mol
Exact Mass403.09
IUPAC Name[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate
SMILESCC(C)(C)OC(=O)COC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1
InChIInChI=1S/C17H22ClNO6S/c1-17(2,3)25-15(20)11-24-16(21)12-6-7-13(18)14(10-12)26(22,23)19-8-4-5-9-19/h6-7,10H,4-5,8-9,11H2,1-3H3
InChIKeyMCMWBVDLUDRBBS-UHFFFAOYSA-N
XLogP2.62
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 ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate 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-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 4-fluoro-3-piperidin-1-ylsulfonylbenzoate
CID 27010595
[2-(tert-butylamino)-2-oxoethyl] 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate
CID 2513720
[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate
CID 18277877
[2-(methylcarbamoylamino)-2-oxoethyl] 3-(azepan-1-ylsulfonyl)-4-chlorobenzoate
CID 2550455
[2-(cyclopentylamino)-2-oxoethyl] 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate
CID 2999971
(2-morpholin-4-yl-2-oxoethyl) 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate
CID 2433649
[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] 4-chloro-3-piperidin-1-ylsulfonylbenzoate
CID 4113260
[2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate
CID 16522118
[2-[cyclohexyl(methyl)amino]-2-oxoethyl] 4-chloro-3-piperidin-1-ylsulfonylbenzoate
CID 4877834
(2-oxo-2-propan-2-yloxyethyl) 4-chloro-3-(3-methylpiperidin-1-yl)sulfonylbenzoate
CID 24530164
[2-(4-chloro-2-methylanilino)-2-oxoethyl] 4-chloro-3-piperidin-1-ylsulfonylbenzoate
CID 42969806
[2-[(4-methylcyclohexyl)amino]-2-oxoethyl] 4-chloro-3-piperidin-1-ylsulfonylbenzoate
CID 42970356

Frequently Asked Questions

What is the IUPAC name of [2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate?
The IUPAC name of [2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate (CID 43000374) is [2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate.
What is the SMILES notation for [2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate?
The canonical SMILES for [2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate is CC(C)(C)OC(=O)COC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1.
What is the InChIKey of [2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate?
The InChIKey is MCMWBVDLUDRBBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClNO6S/c1-17(2,3)25-15(20)11-24-16(21)12-6-7-13(18)14(10-12)26(22,23)19-8-4-5-9-19/h6-7,10H,4-5,8-9,11H2,1-3H3.
What are the key properties of [2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate?
[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate has a molecular weight of 403.88 g/mol, XLogP of 2.62, 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] 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate is sourced from PubChem (CID 43000374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).