1-(methylamino)-3-(3-methylsulfonylphenoxy)cyclopentane-1-carboxylic acid

C14H19NO5S — CID 79648143

IUPAC1-(methylamino)-3-(3-methylsulfonylphenoxy)cyclopentane-1-carboxylic acid
SMILESCNC1(C(=O)O)CCC(Oc2cccc(S(C)(=O)=O)c2)C1
InChIInChI=1S/C14H19NO5S/c1-15-14(13(16)17)7-6-11(9-14)20-10-4-3-5-12(8-10)21(2,18)19/h3-5,8,11,15H,6-7,9H2,1-2H3,(H,16,17)
InChIKeyJALIFTGCCKCNBS-UHFFFAOYSA-N
MW313.38 g/mol
LogP1.06
Rot. Bonds5

About 1-(methylamino)-3-(3-methylsulfonylphenoxy)cyclopentane-1-carboxylic acid

1-(methylamino)-3-(3-methylsulfonylphenoxy)cyclopentane-1-carboxylic acid (PubChem CID 79648143) has the molecular formula C14H19NO5S and a molecular weight of 313.38 g/mol. Its IUPAC name is 1-(methylamino)-3-(3-methylsulfonylphenoxy)cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name1-(methylamino)-3-(3-methylsulfonylphenoxy)cyclopentane-1-carboxylic acid
PubChem CID79648143
Molecular FormulaC14H19NO5S
Molecular Weight313.38 g/mol
Exact Mass313.10
IUPAC Name1-(methylamino)-3-(3-methylsulfonylphenoxy)cyclopentane-1-carboxylic acid
SMILESCNC1(C(=O)O)CCC(Oc2cccc(S(C)(=O)=O)c2)C1
InChIInChI=1S/C14H19NO5S/c1-15-14(13(16)17)7-6-11(9-14)20-10-4-3-5-12(8-10)21(2,18)19/h3-5,8,11,15H,6-7,9H2,1-2H3,(H,16,17)
InChIKeyJALIFTGCCKCNBS-UHFFFAOYSA-N
XLogP1.06
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-(2,3-dihydro-1H-inden-5-yloxy)-1-(methylamino)cyclopentane-1-carboxylic acid
CID 79649371
3-(3-methylphenoxy)-1-(propan-2-ylamino)cyclopentane-1-carboxylic acid
CID 79648303
3-[3-(hydroxymethyl)phenoxy]-1-(methylamino)cyclopentane-1-carboxamide
CID 79648806
3-(3-ethoxyphenoxy)-1-(ethylamino)cyclopentane-1-carboxylic acid
CID 79648163
3-(3-fluoro-4-nitrophenoxy)-1-(methylamino)cyclopentane-1-carboxylic acid
CID 79646715
3-phenoxy-1-(propylamino)cyclopentane-1-carboxylic acid
CID 79649081
3-(2-ethylphenoxy)-1-(methylamino)cyclopentane-1-carboxylic acid
CID 79648693
1-(methylamino)-3-(2-methyl-3-nitrophenoxy)cyclopentane-1-carboxylic acid
CID 79646675
3-(3-methylsulfonylphenoxy)cyclopentan-1-one
CID 79643685
3-(3,5-dimethylphenoxy)-1-(propan-2-ylamino)cyclopentane-1-carboxylic acid
CID 79647745
3-(3-fluorophenoxy)-1-(methylamino)cyclohexane-1-carboxamide
CID 79637419
1-(cyclopropylamino)-3-(3-fluorophenoxy)cyclohexane-1-carboxylic acid
CID 79635234

Frequently Asked Questions

What is the IUPAC name of 1-(methylamino)-3-(3-methylsulfonylphenoxy)cyclopentane-1-carboxylic acid?
The IUPAC name of 1-(methylamino)-3-(3-methylsulfonylphenoxy)cyclopentane-1-carboxylic acid (CID 79648143) is 1-(methylamino)-3-(3-methylsulfonylphenoxy)cyclopentane-1-carboxylic acid.
What is the SMILES notation for 1-(methylamino)-3-(3-methylsulfonylphenoxy)cyclopentane-1-carboxylic acid?
The canonical SMILES for 1-(methylamino)-3-(3-methylsulfonylphenoxy)cyclopentane-1-carboxylic acid is CNC1(C(=O)O)CCC(Oc2cccc(S(C)(=O)=O)c2)C1.
What is the InChIKey of 1-(methylamino)-3-(3-methylsulfonylphenoxy)cyclopentane-1-carboxylic acid?
The InChIKey is JALIFTGCCKCNBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO5S/c1-15-14(13(16)17)7-6-11(9-14)20-10-4-3-5-12(8-10)21(2,18)19/h3-5,8,11,15H,6-7,9H2,1-2H3,(H,16,17).
What are the key properties of 1-(methylamino)-3-(3-methylsulfonylphenoxy)cyclopentane-1-carboxylic acid?
1-(methylamino)-3-(3-methylsulfonylphenoxy)cyclopentane-1-carboxylic acid has a molecular weight of 313.38 g/mol, XLogP of 1.06, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(methylamino)-3-(3-methylsulfonylphenoxy)cyclopentane-1-carboxylic acid is sourced from PubChem (CID 79648143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).