[(1S)-1-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]prop-2-ynyl] acetate

C16H19NO4S — CID 10829603

IUPAC[(1S)-1-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]prop-2-ynyl] acetate
SMILESC#C[C@H](OC(C)=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C16H19NO4S/c1-4-16(21-13(3)18)15-6-5-11-17(15)22(19,20)14-9-7-12(2)8-10-14/h1,7-10,15-16H,5-6,11H2,2-3H3/t15-,16-/m0/s1
InChIKeyQBNCFWVIPYSAJR-HOTGVXAUSA-N
MW321.40 g/mol
LogP1.71
Rot. Bonds4

About [(1S)-1-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]prop-2-ynyl] acetate

[(1S)-1-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]prop-2-ynyl] acetate (PubChem CID 10829603) has the molecular formula C16H19NO4S and a molecular weight of 321.40 g/mol. Its IUPAC name is [(1S)-1-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]prop-2-ynyl] acetate.

Molecular Properties

Compound Name[(1S)-1-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]prop-2-ynyl] acetate
PubChem CID10829603
Molecular FormulaC16H19NO4S
Molecular Weight321.40 g/mol
Exact Mass321.10
IUPAC Name[(1S)-1-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]prop-2-ynyl] acetate
SMILESC#C[C@H](OC(C)=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C16H19NO4S/c1-4-16(21-13(3)18)15-6-5-11-17(15)22(19,20)14-9-7-12(2)8-10-14/h1,7-10,15-16H,5-6,11H2,2-3H3/t15-,16-/m0/s1
InChIKeyQBNCFWVIPYSAJR-HOTGVXAUSA-N
XLogP1.71
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.40
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

4-Methanesulfonyloxy-1-(toluene-4-sulfonyl)-pyrrolidine-2-carboxylic acid methyl ester
CID 44569013
methyl 2-[(2S,4S)-3-(4-methylphenyl)sulfonyl-4-propan-2-yl-1,3-oxazolidin-2-yl]acetate
CID 24180273
ethyl 2-[(2S,4S)-3-(4-methylphenyl)sulfonyl-4-propan-2-yl-1,3-oxazolidin-2-yl]acetate
CID 53384061
Carbonic anhydrase inhibitors (CAIs), 4
CID 129012497
(2S)-2-(methoxymethoxymethyl)-1-(4-methylphenyl)sulfonylpyrrolidine
CID 171343153
Methyl 1-[(4-ethylphenyl)sulfonyl]prolinate
CID 617150
Methyl 1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 614168
N-Tosyl-l-proline methyl ester
CID 6542883
[(3S,4S)-4-cyclohexyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl] acetate
CID 395281
[(3R,4S)-4-cyclohexyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl] acetate
CID 395282
methyl (2S,4S)-4-fluoro-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 46185542
methyl (2S,4R)-4-fluoro-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 135039084

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]prop-2-ynyl] acetate?
The IUPAC name of [(1S)-1-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]prop-2-ynyl] acetate (CID 10829603) is [(1S)-1-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]prop-2-ynyl] acetate.
What is the SMILES notation for [(1S)-1-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]prop-2-ynyl] acetate?
The canonical SMILES for [(1S)-1-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]prop-2-ynyl] acetate is C#C[C@H](OC(C)=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of [(1S)-1-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]prop-2-ynyl] acetate?
The InChIKey is QBNCFWVIPYSAJR-HOTGVXAUSA-N. The full InChI is InChI=1S/C16H19NO4S/c1-4-16(21-13(3)18)15-6-5-11-17(15)22(19,20)14-9-7-12(2)8-10-14/h1,7-10,15-16H,5-6,11H2,2-3H3/t15-,16-/m0/s1.
What are the key properties of [(1S)-1-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]prop-2-ynyl] acetate?
[(1S)-1-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]prop-2-ynyl] acetate has a molecular weight of 321.40 g/mol, XLogP of 1.71, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]prop-2-ynyl] acetate is sourced from PubChem (CID 10829603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).