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

C18H25NO6S — CID 2691253

IUPAC(3,3-dimethyl-2-oxobutyl) 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate
SMILESCOc1ccc(C(=O)OCC(=O)C(C)(C)C)cc1S(=O)(=O)N1CCCC1
InChIInChI=1S/C18H25NO6S/c1-18(2,3)16(20)12-25-17(21)13-7-8-14(24-4)15(11-13)26(22,23)19-9-5-6-10-19/h7-8,11H,5-6,9-10,12H2,1-4H3
InChIKeyVJCNOWUZVHFQQC-UHFFFAOYSA-N
MW383.47 g/mol
LogP2.25
Rot. Bonds6

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

(3,3-dimethyl-2-oxobutyl) 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate (PubChem CID 2691253) has the molecular formula C18H25NO6S and a molecular weight of 383.47 g/mol. Its IUPAC name is (3,3-dimethyl-2-oxobutyl) 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate.

Molecular Properties

Compound Name(3,3-dimethyl-2-oxobutyl) 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate
PubChem CID2691253
Molecular FormulaC18H25NO6S
Molecular Weight383.47 g/mol
Exact Mass383.14
IUPAC Name(3,3-dimethyl-2-oxobutyl) 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate
SMILESCOc1ccc(C(=O)OCC(=O)C(C)(C)C)cc1S(=O)(=O)N1CCCC1
InChIInChI=1S/C18H25NO6S/c1-18(2,3)16(20)12-25-17(21)13-7-8-14(24-4)15(11-13)26(22,23)19-9-5-6-10-19/h7-8,11H,5-6,9-10,12H2,1-4H3
InChIKeyVJCNOWUZVHFQQC-UHFFFAOYSA-N
XLogP2.25
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.47
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(methylamino)-2-oxoethyl] 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate
CID 18074318
(2-oxo-2-piperidin-1-ylethyl) 3-(azepan-1-ylsulfonyl)-4-methoxybenzoate
CID 16509356
[2-(diethylamino)-2-oxoethyl] 3-(azepan-1-ylsulfonyl)-4-methoxybenzoate
CID 16509189
[2-(2-methylbutan-2-ylamino)-2-oxoethyl] 3-(azepan-1-ylsulfonyl)-4-methoxybenzoate
CID 55400002
[2-(4-methylpiperidin-1-yl)-2-oxoethyl] 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate
CID 55305622
ethyl 4-[2-(4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoyl)oxyacetyl]piperazine-1-carboxylate
CID 40855315
(3,3-dimethyl-2-oxobutyl) 4-pyrrolidin-1-ylsulfonylbenzoate
CID 2553743
ethyl 4-[2-[3-(azepan-1-ylsulfonyl)-4-methoxybenzoyl]oxyacetyl]piperazine-1-carboxylate
CID 16509201
[2-(5-methylthiophen-2-yl)-2-oxoethyl] 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate
CID 55379181
[2-(2-methoxyethylamino)-2-oxoethyl] 3-(azepan-1-ylsulfonyl)-4-methoxybenzoate
CID 42964173
[2-(3-chloro-4-methoxyanilino)-2-oxoethyl] 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate
CID 42964549
[2-[cyclohexyl(methyl)amino]-2-oxoethyl] 3-(azepan-1-ylsulfonyl)-4-methoxybenzoate
CID 16509351

Frequently Asked Questions

What is the IUPAC name of (3,3-dimethyl-2-oxobutyl) 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate?
The IUPAC name of (3,3-dimethyl-2-oxobutyl) 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate (CID 2691253) is (3,3-dimethyl-2-oxobutyl) 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate.
What is the SMILES notation for (3,3-dimethyl-2-oxobutyl) 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate?
The canonical SMILES for (3,3-dimethyl-2-oxobutyl) 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate is COc1ccc(C(=O)OCC(=O)C(C)(C)C)cc1S(=O)(=O)N1CCCC1.
What is the InChIKey of (3,3-dimethyl-2-oxobutyl) 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate?
The InChIKey is VJCNOWUZVHFQQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO6S/c1-18(2,3)16(20)12-25-17(21)13-7-8-14(24-4)15(11-13)26(22,23)19-9-5-6-10-19/h7-8,11H,5-6,9-10,12H2,1-4H3.
What are the key properties of (3,3-dimethyl-2-oxobutyl) 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate?
(3,3-dimethyl-2-oxobutyl) 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate has a molecular weight of 383.47 g/mol, XLogP of 2.25, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3-dimethyl-2-oxobutyl) 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate is sourced from PubChem (CID 2691253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).