(4-acetamidophenyl) (2R)-1-methylsulfonylpyrrolidine-2-carboxylate

C14H18N2O5S — CID 39994808

IUPAC(4-acetamidophenyl) (2R)-1-methylsulfonylpyrrolidine-2-carboxylate
SMILESCC(=O)Nc1ccc(OC(=O)[C@H]2CCCN2S(C)(=O)=O)cc1
InChIInChI=1S/C14H18N2O5S/c1-10(17)15-11-5-7-12(8-6-11)21-14(18)13-4-3-9-16(13)22(2,19)20/h5-8,13H,3-4,9H2,1-2H3,(H,15,17)/t13-/m1/s1
InChIKeyWQWUCUCFNWPHND-CYBMUJFWSA-N
MW326.37 g/mol
LogP0.97
Rot. Bonds4

About (4-acetamidophenyl) (2R)-1-methylsulfonylpyrrolidine-2-carboxylate

(4-acetamidophenyl) (2R)-1-methylsulfonylpyrrolidine-2-carboxylate (PubChem CID 39994808) has the molecular formula C14H18N2O5S and a molecular weight of 326.37 g/mol. Its IUPAC name is (4-acetamidophenyl) (2R)-1-methylsulfonylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Name(4-acetamidophenyl) (2R)-1-methylsulfonylpyrrolidine-2-carboxylate
PubChem CID39994808
Molecular FormulaC14H18N2O5S
Molecular Weight326.37 g/mol
Exact Mass326.09
IUPAC Name(4-acetamidophenyl) (2R)-1-methylsulfonylpyrrolidine-2-carboxylate
SMILESCC(=O)Nc1ccc(OC(=O)[C@H]2CCCN2S(C)(=O)=O)cc1
InChIInChI=1S/C14H18N2O5S/c1-10(17)15-11-5-7-12(8-6-11)21-14(18)13-4-3-9-16(13)22(2,19)20/h5-8,13H,3-4,9H2,1-2H3,(H,15,17)/t13-/m1/s1
InChIKeyWQWUCUCFNWPHND-CYBMUJFWSA-N
XLogP0.97
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.37
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(4-methylphenoxy)phenyl]-1-methylsulfonylpyrrolidine-2-carboxamide
CID 55429298
1-methylsulfonyl-N-(4-phenoxyphenyl)pyrrolidine-2-carboxamide
CID 17412915
[(2R)-1-(4-chloroanilino)-1-oxopropan-2-yl] (2S)-1-methylsulfonylpyrrolidine-2-carboxylate
CID 27931571
(2R)-N-(4-acetylphenyl)-1-methylsulfonylpyrrolidine-2-carboxamide
CID 27444312
N-[4-(2-amino-2-oxoethoxy)phenyl]-1-methylsulfonylpiperidine-2-carboxamide
CID 55564355
N-[4-(methylcarbamoyl)phenyl]-1-methylsulfonylpyrrolidine-2-carboxamide
CID 18093594
N-[4-[(2S)-2-[(1S)-1-hydroxy-1-(4-methoxyphenyl)ethyl]pyrrolidin-1-yl]sulfonylphenyl]acetamide
CID 98794903
N-[4-(diethylamino)phenyl]-1-methylsulfonylpyrrolidine-2-carboxamide
CID 51240484
N-[4-(2-hydroxyethyl)phenyl]-1-methylsulfonylpyrrolidine-2-carboxamide
CID 61221418
(2R)-N-(6-methoxy-3-pyridinyl)-1-methylsulfonylpyrrolidine-2-carboxamide
CID 39898332
(2R)-1-(4-acetamidophenyl)sulfonylpiperidine-2-carboxylate
CID 7058608
(2R)-1-(4-acetamidophenyl)sulfonylpiperidine-2-carboxylic acid
CID 7058609

Frequently Asked Questions

What is the IUPAC name of (4-acetamidophenyl) (2R)-1-methylsulfonylpyrrolidine-2-carboxylate?
The IUPAC name of (4-acetamidophenyl) (2R)-1-methylsulfonylpyrrolidine-2-carboxylate (CID 39994808) is (4-acetamidophenyl) (2R)-1-methylsulfonylpyrrolidine-2-carboxylate.
What is the SMILES notation for (4-acetamidophenyl) (2R)-1-methylsulfonylpyrrolidine-2-carboxylate?
The canonical SMILES for (4-acetamidophenyl) (2R)-1-methylsulfonylpyrrolidine-2-carboxylate is CC(=O)Nc1ccc(OC(=O)[C@H]2CCCN2S(C)(=O)=O)cc1.
What is the InChIKey of (4-acetamidophenyl) (2R)-1-methylsulfonylpyrrolidine-2-carboxylate?
The InChIKey is WQWUCUCFNWPHND-CYBMUJFWSA-N. The full InChI is InChI=1S/C14H18N2O5S/c1-10(17)15-11-5-7-12(8-6-11)21-14(18)13-4-3-9-16(13)22(2,19)20/h5-8,13H,3-4,9H2,1-2H3,(H,15,17)/t13-/m1/s1.
What are the key properties of (4-acetamidophenyl) (2R)-1-methylsulfonylpyrrolidine-2-carboxylate?
(4-acetamidophenyl) (2R)-1-methylsulfonylpyrrolidine-2-carboxylate has a molecular weight of 326.37 g/mol, XLogP of 0.97, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-acetamidophenyl) (2R)-1-methylsulfonylpyrrolidine-2-carboxylate is sourced from PubChem (CID 39994808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).