3-amino-1-(4-methoxy-3-methylphenyl)sulfonylpyrrolidine-3-carboxylic acid

C13H18N2O5S — CID 107324137

IUPAC3-amino-1-(4-methoxy-3-methylphenyl)sulfonylpyrrolidine-3-carboxylic acid
SMILESCOc1ccc(S(=O)(=O)N2CCC(N)(C(=O)O)C2)cc1C
InChIInChI=1S/C13H18N2O5S/c1-9-7-10(3-4-11(9)20-2)21(18,19)15-6-5-13(14,8-15)12(16)17/h3-4,7H,5-6,8,14H2,1-2H3,(H,16,17)
InChIKeyALWHKPRHRGWGCH-UHFFFAOYSA-N
MW314.36 g/mol
LogP0.18
Rot. Bonds4

About 3-amino-1-(4-methoxy-3-methylphenyl)sulfonylpyrrolidine-3-carboxylic acid

3-amino-1-(4-methoxy-3-methylphenyl)sulfonylpyrrolidine-3-carboxylic acid (PubChem CID 107324137) has the molecular formula C13H18N2O5S and a molecular weight of 314.36 g/mol. Its IUPAC name is 3-amino-1-(4-methoxy-3-methylphenyl)sulfonylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name3-amino-1-(4-methoxy-3-methylphenyl)sulfonylpyrrolidine-3-carboxylic acid
PubChem CID107324137
Molecular FormulaC13H18N2O5S
Molecular Weight314.36 g/mol
Exact Mass314.09
IUPAC Name3-amino-1-(4-methoxy-3-methylphenyl)sulfonylpyrrolidine-3-carboxylic acid
SMILESCOc1ccc(S(=O)(=O)N2CCC(N)(C(=O)O)C2)cc1C
InChIInChI=1S/C13H18N2O5S/c1-9-7-10(3-4-11(9)20-2)21(18,19)15-6-5-13(14,8-15)12(16)17/h3-4,7H,5-6,8,14H2,1-2H3,(H,16,17)
InChIKeyALWHKPRHRGWGCH-UHFFFAOYSA-N
XLogP0.18
TPSA109.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.36
LogP ≤ 50.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-amino-1-(3-bromo-4-methoxyphenyl)sulfonylpyrrolidine-3-carboxylic acid
CID 107323926
1-(4-methoxy-3-methylphenyl)sulfonylpiperidine-4-carboxylic acid
CID 972845
1-(4-methoxy-3-methylphenyl)sulfonylpiperidin-4-amine
CID 28804121
4-(4-methoxy-3-methylphenyl)sulfonylmorpholine
CID 847008
(2S)-2-amino-5-[4-(4-methoxy-3-methylphenyl)sulfonylpiperazin-1-yl]-5-oxopentanoic acid
CID 23007978
3-amino-1-(5-methylthiophen-2-yl)sulfonylpyrrolidine-3-carboxylic acid
CID 107323845
1-tert-butyl-4-(4-methoxy-3-methylphenyl)sulfonylpiperazine
CID 113074863
3-(4-methoxy-3-methylphenyl)sulfonyl-1,3-oxazolidine
CID 110740054
1-ethyl-4-(4-methoxy-3-methylphenyl)sulfonylpiperazin-1-ium
CID 6957248
(3R)-1-(4-methoxy-3-methylphenyl)sulfonylpyrrolidin-3-amine;hydrochloride
CID 119962752
1-(3-bromo-4-methoxyphenyl)sulfonyl-3-methylpyrrolidin-3-ol
CID 103871388
1-(3-chloro-4-methoxyphenyl)sulfonyl-3-methylpiperidine-3-carboxylic acid
CID 136533171

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-(4-methoxy-3-methylphenyl)sulfonylpyrrolidine-3-carboxylic acid?
The IUPAC name of 3-amino-1-(4-methoxy-3-methylphenyl)sulfonylpyrrolidine-3-carboxylic acid (CID 107324137) is 3-amino-1-(4-methoxy-3-methylphenyl)sulfonylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 3-amino-1-(4-methoxy-3-methylphenyl)sulfonylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 3-amino-1-(4-methoxy-3-methylphenyl)sulfonylpyrrolidine-3-carboxylic acid is COc1ccc(S(=O)(=O)N2CCC(N)(C(=O)O)C2)cc1C.
What is the InChIKey of 3-amino-1-(4-methoxy-3-methylphenyl)sulfonylpyrrolidine-3-carboxylic acid?
The InChIKey is ALWHKPRHRGWGCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O5S/c1-9-7-10(3-4-11(9)20-2)21(18,19)15-6-5-13(14,8-15)12(16)17/h3-4,7H,5-6,8,14H2,1-2H3,(H,16,17).
What are the key properties of 3-amino-1-(4-methoxy-3-methylphenyl)sulfonylpyrrolidine-3-carboxylic acid?
3-amino-1-(4-methoxy-3-methylphenyl)sulfonylpyrrolidine-3-carboxylic acid has a molecular weight of 314.36 g/mol, XLogP of 0.18, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-(4-methoxy-3-methylphenyl)sulfonylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 107324137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).