(3,3-dimethyl-2-oxobutyl) 4-pyrrolidin-1-ylsulfonylbenzoate

C17H23NO5S — CID 2553743

IUPAC(3,3-dimethyl-2-oxobutyl) 4-pyrrolidin-1-ylsulfonylbenzoate
SMILESCC(C)(C)C(=O)COC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1
InChIInChI=1S/C17H23NO5S/c1-17(2,3)15(19)12-23-16(20)13-6-8-14(9-7-13)24(21,22)18-10-4-5-11-18/h6-9H,4-5,10-12H2,1-3H3
InChIKeyWWZXGRDGNQATND-UHFFFAOYSA-N
MW353.44 g/mol
LogP2.24
Rot. Bonds5

About (3,3-dimethyl-2-oxobutyl) 4-pyrrolidin-1-ylsulfonylbenzoate

(3,3-dimethyl-2-oxobutyl) 4-pyrrolidin-1-ylsulfonylbenzoate (PubChem CID 2553743) has the molecular formula C17H23NO5S and a molecular weight of 353.44 g/mol. Its IUPAC name is (3,3-dimethyl-2-oxobutyl) 4-pyrrolidin-1-ylsulfonylbenzoate.

Molecular Properties

Compound Name(3,3-dimethyl-2-oxobutyl) 4-pyrrolidin-1-ylsulfonylbenzoate
PubChem CID2553743
Molecular FormulaC17H23NO5S
Molecular Weight353.44 g/mol
Exact Mass353.13
IUPAC Name(3,3-dimethyl-2-oxobutyl) 4-pyrrolidin-1-ylsulfonylbenzoate
SMILESCC(C)(C)C(=O)COC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1
InChIInChI=1S/C17H23NO5S/c1-17(2,3)15(19)12-23-16(20)13-6-8-14(9-7-13)24(21,22)18-10-4-5-11-18/h6-9H,4-5,10-12H2,1-3H3
InChIKeyWWZXGRDGNQATND-UHFFFAOYSA-N
XLogP2.24
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.44
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-oxopropyl 4-piperidin-1-ylsulfonylbenzoate
CID 2557067
[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate
CID 18277877
ethyl 4-piperidin-1-ylsulfonylbenzoate
CID 1077892
(3,3-dimethyl-2-oxobutyl) 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate
CID 2691253
(2-oxo-2-pyrrolidin-1-ylethyl) 4-(azepan-1-ylsulfonyl)benzoate
CID 2557964
propyl 4-pyrrolidin-1-ylsulfonylbenzoate
CID 154024928
[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate
CID 2553647
[2-(4-methoxyphenyl)-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate
CID 2346671
[2-oxo-2-(pentan-3-ylamino)ethyl] 4-pyrrolidin-1-ylsulfonylbenzoate
CID 2432684
[2-(4-methylpiperidin-1-yl)-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate
CID 7377104
methyl 4-piperidin-1-ylsulfonylbenzoate
CID 1428549
[2-oxo-2-[[(2S)-pentan-2-yl]amino]ethyl] 4-pyrrolidin-1-ylsulfonylbenzoate
CID 2553643

Frequently Asked Questions

What is the IUPAC name of (3,3-dimethyl-2-oxobutyl) 4-pyrrolidin-1-ylsulfonylbenzoate?
The IUPAC name of (3,3-dimethyl-2-oxobutyl) 4-pyrrolidin-1-ylsulfonylbenzoate (CID 2553743) is (3,3-dimethyl-2-oxobutyl) 4-pyrrolidin-1-ylsulfonylbenzoate.
What is the SMILES notation for (3,3-dimethyl-2-oxobutyl) 4-pyrrolidin-1-ylsulfonylbenzoate?
The canonical SMILES for (3,3-dimethyl-2-oxobutyl) 4-pyrrolidin-1-ylsulfonylbenzoate is CC(C)(C)C(=O)COC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1.
What is the InChIKey of (3,3-dimethyl-2-oxobutyl) 4-pyrrolidin-1-ylsulfonylbenzoate?
The InChIKey is WWZXGRDGNQATND-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO5S/c1-17(2,3)15(19)12-23-16(20)13-6-8-14(9-7-13)24(21,22)18-10-4-5-11-18/h6-9H,4-5,10-12H2,1-3H3.
What are the key properties of (3,3-dimethyl-2-oxobutyl) 4-pyrrolidin-1-ylsulfonylbenzoate?
(3,3-dimethyl-2-oxobutyl) 4-pyrrolidin-1-ylsulfonylbenzoate has a molecular weight of 353.44 g/mol, XLogP of 2.24, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3-dimethyl-2-oxobutyl) 4-pyrrolidin-1-ylsulfonylbenzoate is sourced from PubChem (CID 2553743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).