3-methyl-1-[2-(4-methylsulfonylphenoxy)ethylcarbamoyl]pyrrolidine-3-carboxylic acid

C16H22N2O6S — CID 122001060

IUPAC3-methyl-1-[2-(4-methylsulfonylphenoxy)ethylcarbamoyl]pyrrolidine-3-carboxylic acid
SMILESCC1(C(=O)O)CCN(C(=O)NCCOc2ccc(S(C)(=O)=O)cc2)C1
InChIInChI=1S/C16H22N2O6S/c1-16(14(19)20)7-9-18(11-16)15(21)17-8-10-24-12-3-5-13(6-4-12)25(2,22)23/h3-6H,7-11H2,1-2H3,(H,17,21)(H,19,20)
InChIKeyMOJWRJBJYHNDQY-UHFFFAOYSA-N
MW370.43 g/mol
LogP0.98
Rot. Bonds6

About 3-methyl-1-[2-(4-methylsulfonylphenoxy)ethylcarbamoyl]pyrrolidine-3-carboxylic acid

3-methyl-1-[2-(4-methylsulfonylphenoxy)ethylcarbamoyl]pyrrolidine-3-carboxylic acid (PubChem CID 122001060) has the molecular formula C16H22N2O6S and a molecular weight of 370.43 g/mol. Its IUPAC name is 3-methyl-1-[2-(4-methylsulfonylphenoxy)ethylcarbamoyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name3-methyl-1-[2-(4-methylsulfonylphenoxy)ethylcarbamoyl]pyrrolidine-3-carboxylic acid
PubChem CID122001060
Molecular FormulaC16H22N2O6S
Molecular Weight370.43 g/mol
Exact Mass370.12
IUPAC Name3-methyl-1-[2-(4-methylsulfonylphenoxy)ethylcarbamoyl]pyrrolidine-3-carboxylic acid
SMILESCC1(C(=O)O)CCN(C(=O)NCCOc2ccc(S(C)(=O)=O)cc2)C1
InChIInChI=1S/C16H22N2O6S/c1-16(14(19)20)7-9-18(11-16)15(21)17-8-10-24-12-3-5-13(6-4-12)25(2,22)23/h3-6H,7-11H2,1-2H3,(H,17,21)(H,19,20)
InChIKeyMOJWRJBJYHNDQY-UHFFFAOYSA-N
XLogP0.98
TPSA113.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.43
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(4-chloro-3-fluorophenoxy)ethylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122016453
1-[3-(3,5-dimethoxyphenoxy)propylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122005796
1-[2-(methanesulfonamido)ethylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 63149485
1-(3-methoxypropylcarbamoyl)-3-methylpyrrolidine-3-carboxylic acid
CID 63149085
1-(2-carbamoyloxyethylcarbamoyl)-3-methylpyrrolidine-3-carboxylic acid
CID 83203614
3-methyl-1-[2-(trifluoromethoxy)ethylcarbamoyl]pyrrolidine-3-carboxylic acid
CID 122011451
1-amino-N-[2-(4-methylsulfonylphenoxy)ethyl]cyclopentane-1-carboxamide
CID 119320030
(3S)-1-[3-(3,4-dimethylphenoxy)propanoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 124696669
3-methyl-1-(2-pyrrolidin-1-ylethylcarbamoyl)pyrrolidine-3-carboxylic acid
CID 55166161
1-[(4-carboxyphenyl)methylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122019901
1-[(4-ethylphenyl)methylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 106900484
4-(aminomethyl)-N-[2-(4-methylsulfonylphenoxy)ethyl]oxane-4-carboxamide
CID 120931515

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[2-(4-methylsulfonylphenoxy)ethylcarbamoyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 3-methyl-1-[2-(4-methylsulfonylphenoxy)ethylcarbamoyl]pyrrolidine-3-carboxylic acid (CID 122001060) is 3-methyl-1-[2-(4-methylsulfonylphenoxy)ethylcarbamoyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 3-methyl-1-[2-(4-methylsulfonylphenoxy)ethylcarbamoyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 3-methyl-1-[2-(4-methylsulfonylphenoxy)ethylcarbamoyl]pyrrolidine-3-carboxylic acid is CC1(C(=O)O)CCN(C(=O)NCCOc2ccc(S(C)(=O)=O)cc2)C1.
What is the InChIKey of 3-methyl-1-[2-(4-methylsulfonylphenoxy)ethylcarbamoyl]pyrrolidine-3-carboxylic acid?
The InChIKey is MOJWRJBJYHNDQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O6S/c1-16(14(19)20)7-9-18(11-16)15(21)17-8-10-24-12-3-5-13(6-4-12)25(2,22)23/h3-6H,7-11H2,1-2H3,(H,17,21)(H,19,20).
What are the key properties of 3-methyl-1-[2-(4-methylsulfonylphenoxy)ethylcarbamoyl]pyrrolidine-3-carboxylic acid?
3-methyl-1-[2-(4-methylsulfonylphenoxy)ethylcarbamoyl]pyrrolidine-3-carboxylic acid has a molecular weight of 370.43 g/mol, XLogP of 0.98, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[2-(4-methylsulfonylphenoxy)ethylcarbamoyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122001060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).