[4-(3-methylsulfonylpyrrolidine-1-carbonyl)phenyl] acetate

C14H17NO5S — CID 90587045

IUPAC[4-(3-methylsulfonylpyrrolidine-1-carbonyl)phenyl] acetate
SMILESCC(=O)Oc1ccc(C(=O)N2CCC(S(C)(=O)=O)C2)cc1
InChIInChI=1S/C14H17NO5S/c1-10(16)20-12-5-3-11(4-6-12)14(17)15-8-7-13(9-15)21(2,18)19/h3-6,13H,7-9H2,1-2H3
InChIKeyFPXQPNVXMLYVCY-UHFFFAOYSA-N
MW311.36 g/mol
LogP0.87
Rot. Bonds3

About [4-(3-methylsulfonylpyrrolidine-1-carbonyl)phenyl] acetate

[4-(3-methylsulfonylpyrrolidine-1-carbonyl)phenyl] acetate (PubChem CID 90587045) has the molecular formula C14H17NO5S and a molecular weight of 311.36 g/mol. Its IUPAC name is [4-(3-methylsulfonylpyrrolidine-1-carbonyl)phenyl] acetate.

Molecular Properties

Compound Name[4-(3-methylsulfonylpyrrolidine-1-carbonyl)phenyl] acetate
PubChem CID90587045
Molecular FormulaC14H17NO5S
Molecular Weight311.36 g/mol
Exact Mass311.08
IUPAC Name[4-(3-methylsulfonylpyrrolidine-1-carbonyl)phenyl] acetate
SMILESCC(=O)Oc1ccc(C(=O)N2CCC(S(C)(=O)=O)C2)cc1
InChIInChI=1S/C14H17NO5S/c1-10(16)20-12-5-3-11(4-6-12)14(17)15-8-7-13(9-15)21(2,18)19/h3-6,13H,7-9H2,1-2H3
InChIKeyFPXQPNVXMLYVCY-UHFFFAOYSA-N
XLogP0.87
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.36
LogP ≤ 50.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-[3-(benzenesulfonyl)pyrrolidine-1-carbonyl]phenyl] acetate
CID 90586799
(4-chlorophenyl)-[(3S)-3-methylsulfonylpyrrolidin-1-yl]methanone
CID 97414892
[4-[(3R,5S)-3,5-dimethylpiperidine-1-carbonyl]phenyl] acetate
CID 690413
[3-(4-fluorophenoxy)phenyl]-(3-methylsulfonylpyrrolidin-1-yl)methanone
CID 90586932
(2,6-dimethoxyphenyl)-(3-methylsulfonylpyrrolidin-1-yl)methanone
CID 90584599
(2-bromo-5-methoxyphenyl)-(3-methylsulfonylpyrrolidin-1-yl)methanone
CID 90584657
[3,5-bis(trifluoromethyl)phenyl]-(3-methylsulfonylpyrrolidin-1-yl)methanone
CID 90584672
[3-(dimethylamino)phenyl]-(3-methylsulfonylpyrrolidin-1-yl)methanone
CID 90584571
ethyl (3R)-1-(4-acetyloxybenzoyl)piperidine-3-carboxylate
CID 670738
furan-2-yl-(3-methylsulfonylpyrrolidin-1-yl)methanone
CID 71805486
(5-bromo-3-pyridinyl)-(3-methylsulfonylpyrrolidin-1-yl)methanone
CID 90586983
4-[(3R)-3-methylsulfonylpyrrolidine-1-carbonyl]-N-[[(2R)-oxolan-2-yl]methyl]benzenesulfonamide
CID 100740605

Frequently Asked Questions

What is the IUPAC name of [4-(3-methylsulfonylpyrrolidine-1-carbonyl)phenyl] acetate?
The IUPAC name of [4-(3-methylsulfonylpyrrolidine-1-carbonyl)phenyl] acetate (CID 90587045) is [4-(3-methylsulfonylpyrrolidine-1-carbonyl)phenyl] acetate.
What is the SMILES notation for [4-(3-methylsulfonylpyrrolidine-1-carbonyl)phenyl] acetate?
The canonical SMILES for [4-(3-methylsulfonylpyrrolidine-1-carbonyl)phenyl] acetate is CC(=O)Oc1ccc(C(=O)N2CCC(S(C)(=O)=O)C2)cc1.
What is the InChIKey of [4-(3-methylsulfonylpyrrolidine-1-carbonyl)phenyl] acetate?
The InChIKey is FPXQPNVXMLYVCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO5S/c1-10(16)20-12-5-3-11(4-6-12)14(17)15-8-7-13(9-15)21(2,18)19/h3-6,13H,7-9H2,1-2H3.
What are the key properties of [4-(3-methylsulfonylpyrrolidine-1-carbonyl)phenyl] acetate?
[4-(3-methylsulfonylpyrrolidine-1-carbonyl)phenyl] acetate has a molecular weight of 311.36 g/mol, XLogP of 0.87, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-methylsulfonylpyrrolidine-1-carbonyl)phenyl] acetate is sourced from PubChem (CID 90587045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).