3-(4-methoxyphenyl)sulfanyl-1-(methylamino)cyclopentane-1-carboxylic acid

C14H19NO3S — CID 79654085

IUPAC3-(4-methoxyphenyl)sulfanyl-1-(methylamino)cyclopentane-1-carboxylic acid
SMILESCNC1(C(=O)O)CCC(Sc2ccc(OC)cc2)C1
InChIInChI=1S/C14H19NO3S/c1-15-14(13(16)17)8-7-12(9-14)19-11-5-3-10(18-2)4-6-11/h3-6,12,15H,7-9H2,1-2H3,(H,16,17)
InChIKeyAUYNIVUOJYCDRG-UHFFFAOYSA-N
MW281.38 g/mol
LogP2.38
Rot. Bonds5

About 3-(4-methoxyphenyl)sulfanyl-1-(methylamino)cyclopentane-1-carboxylic acid

3-(4-methoxyphenyl)sulfanyl-1-(methylamino)cyclopentane-1-carboxylic acid (PubChem CID 79654085) has the molecular formula C14H19NO3S and a molecular weight of 281.38 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)sulfanyl-1-(methylamino)cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name3-(4-methoxyphenyl)sulfanyl-1-(methylamino)cyclopentane-1-carboxylic acid
PubChem CID79654085
Molecular FormulaC14H19NO3S
Molecular Weight281.38 g/mol
Exact Mass281.11
IUPAC Name3-(4-methoxyphenyl)sulfanyl-1-(methylamino)cyclopentane-1-carboxylic acid
SMILESCNC1(C(=O)O)CCC(Sc2ccc(OC)cc2)C1
InChIInChI=1S/C14H19NO3S/c1-15-14(13(16)17)8-7-12(9-14)19-11-5-3-10(18-2)4-6-11/h3-6,12,15H,7-9H2,1-2H3,(H,16,17)
InChIKeyAUYNIVUOJYCDRG-UHFFFAOYSA-N
XLogP2.38
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyphenyl)sulfanyl-1-(methylamino)cyclopentane-1-carboxylic acid?
The IUPAC name of 3-(4-methoxyphenyl)sulfanyl-1-(methylamino)cyclopentane-1-carboxylic acid (CID 79654085) is 3-(4-methoxyphenyl)sulfanyl-1-(methylamino)cyclopentane-1-carboxylic acid.
What is the SMILES notation for 3-(4-methoxyphenyl)sulfanyl-1-(methylamino)cyclopentane-1-carboxylic acid?
The canonical SMILES for 3-(4-methoxyphenyl)sulfanyl-1-(methylamino)cyclopentane-1-carboxylic acid is CNC1(C(=O)O)CCC(Sc2ccc(OC)cc2)C1.
What is the InChIKey of 3-(4-methoxyphenyl)sulfanyl-1-(methylamino)cyclopentane-1-carboxylic acid?
The InChIKey is AUYNIVUOJYCDRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3S/c1-15-14(13(16)17)8-7-12(9-14)19-11-5-3-10(18-2)4-6-11/h3-6,12,15H,7-9H2,1-2H3,(H,16,17).
What are the key properties of 3-(4-methoxyphenyl)sulfanyl-1-(methylamino)cyclopentane-1-carboxylic acid?
3-(4-methoxyphenyl)sulfanyl-1-(methylamino)cyclopentane-1-carboxylic acid has a molecular weight of 281.38 g/mol, XLogP of 2.38, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)sulfanyl-1-(methylamino)cyclopentane-1-carboxylic acid is sourced from PubChem (CID 79654085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).