[(2R)-1-methoxy-1-oxopropan-2-yl] 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate

C16H21NO7S — CID 26009077

IUPAC[(2R)-1-methoxy-1-oxopropan-2-yl] 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate
SMILESCOC(=O)[C@@H](C)OC(=O)c1ccc(OC)c(S(=O)(=O)N2CCCC2)c1
InChIInChI=1S/C16H21NO7S/c1-11(15(18)23-3)24-16(19)12-6-7-13(22-2)14(10-12)25(20,21)17-8-4-5-9-17/h6-7,10-11H,4-5,8-9H2,1-3H3/t11-/m1/s1
InChIKeyRMZJJMVEGHPDBT-LLVKDONJSA-N
MW371.41 g/mol
LogP1.20
Rot. Bonds6

About [(2R)-1-methoxy-1-oxopropan-2-yl] 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate

[(2R)-1-methoxy-1-oxopropan-2-yl] 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate (PubChem CID 26009077) has the molecular formula C16H21NO7S and a molecular weight of 371.41 g/mol. Its IUPAC name is [(2R)-1-methoxy-1-oxopropan-2-yl] 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate.

Molecular Properties

Compound Name[(2R)-1-methoxy-1-oxopropan-2-yl] 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate
PubChem CID26009077
Molecular FormulaC16H21NO7S
Molecular Weight371.41 g/mol
Exact Mass371.10
IUPAC Name[(2R)-1-methoxy-1-oxopropan-2-yl] 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate
SMILESCOC(=O)[C@@H](C)OC(=O)c1ccc(OC)c(S(=O)(=O)N2CCCC2)c1
InChIInChI=1S/C16H21NO7S/c1-11(15(18)23-3)24-16(19)12-6-7-13(22-2)14(10-12)25(20,21)17-8-4-5-9-17/h6-7,10-11H,4-5,8-9H2,1-3H3/t11-/m1/s1
InChIKeyRMZJJMVEGHPDBT-LLVKDONJSA-N
XLogP1.20
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.41
LogP ≤ 51.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(1-oxo-1-phenylpropan-2-yl) 3-(azepan-1-ylsulfonyl)-4-methoxybenzoate
CID 16509184
[1-(cyclopentylamino)-1-oxopropan-2-yl] 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate
CID 3959551
[1-(cyclopentylamino)-1-oxopropan-2-yl] 3-(azepan-1-ylsulfonyl)-4-methoxybenzoate
CID 42899177
[(2S)-1-methoxy-1-oxopropan-2-yl] 4-methoxy-3-[(2R)-2-methylpiperidin-1-yl]sulfonylbenzoate
CID 51480092
[(2R)-1-(4-chloroanilino)-1-oxopropan-2-yl] 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate
CID 2596350
[(2S)-1-(2-methylanilino)-1-oxopropan-2-yl] 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate
CID 2596359
[(2R)-1-(2-methylanilino)-1-oxopropan-2-yl] 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate
CID 2596363
[1-(2-methylsulfanylanilino)-1-oxopropan-2-yl] 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate
CID 42898260
[1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate
CID 45355210
[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate
CID 2596225
[(1R)-1-(4-fluorophenyl)ethyl] 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate
CID 40855106
N,4-dimethoxy-3-pyrrolidin-1-ylsulfonylbenzamide
CID 27745107

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-methoxy-1-oxopropan-2-yl] 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate?
The IUPAC name of [(2R)-1-methoxy-1-oxopropan-2-yl] 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate (CID 26009077) is [(2R)-1-methoxy-1-oxopropan-2-yl] 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate.
What is the SMILES notation for [(2R)-1-methoxy-1-oxopropan-2-yl] 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate?
The canonical SMILES for [(2R)-1-methoxy-1-oxopropan-2-yl] 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate is COC(=O)[C@@H](C)OC(=O)c1ccc(OC)c(S(=O)(=O)N2CCCC2)c1.
What is the InChIKey of [(2R)-1-methoxy-1-oxopropan-2-yl] 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate?
The InChIKey is RMZJJMVEGHPDBT-LLVKDONJSA-N. The full InChI is InChI=1S/C16H21NO7S/c1-11(15(18)23-3)24-16(19)12-6-7-13(22-2)14(10-12)25(20,21)17-8-4-5-9-17/h6-7,10-11H,4-5,8-9H2,1-3H3/t11-/m1/s1.
What are the key properties of [(2R)-1-methoxy-1-oxopropan-2-yl] 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate?
[(2R)-1-methoxy-1-oxopropan-2-yl] 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate has a molecular weight of 371.41 g/mol, XLogP of 1.20, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-methoxy-1-oxopropan-2-yl] 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate is sourced from PubChem (CID 26009077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).