5-(2,2-dimethyl-1,3-benzoxathiol-7-yl)pyrrolidine-3-carboxylic acid

C14H17NO3S — CID 117448068

IUPAC5-(2,2-dimethyl-1,3-benzoxathiol-7-yl)pyrrolidine-3-carboxylic acid
SMILESCC1(C)Oc2c(cccc2C2CC(C(=O)O)CN2)S1
InChIInChI=1S/C14H17NO3S/c1-14(2)18-12-9(4-3-5-11(12)19-14)10-6-8(7-15-10)13(16)17/h3-5,8,10,15H,6-7H2,1-2H3,(H,16,17)
InChIKeyAFXMCYQRIRJAIJ-UHFFFAOYSA-N
MW279.36 g/mol
LogP2.64
Rot. Bonds2

About 5-(2,2-dimethyl-1,3-benzoxathiol-7-yl)pyrrolidine-3-carboxylic acid

5-(2,2-dimethyl-1,3-benzoxathiol-7-yl)pyrrolidine-3-carboxylic acid (PubChem CID 117448068) has the molecular formula C14H17NO3S and a molecular weight of 279.36 g/mol. Its IUPAC name is 5-(2,2-dimethyl-1,3-benzoxathiol-7-yl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name5-(2,2-dimethyl-1,3-benzoxathiol-7-yl)pyrrolidine-3-carboxylic acid
PubChem CID117448068
Molecular FormulaC14H17NO3S
Molecular Weight279.36 g/mol
Exact Mass279.09
IUPAC Name5-(2,2-dimethyl-1,3-benzoxathiol-7-yl)pyrrolidine-3-carboxylic acid
SMILESCC1(C)Oc2c(cccc2C2CC(C(=O)O)CN2)S1
InChIInChI=1S/C14H17NO3S/c1-14(2)18-12-9(4-3-5-11(12)19-14)10-6-8(7-15-10)13(16)17/h3-5,8,10,15H,6-7H2,1-2H3,(H,16,17)
InChIKeyAFXMCYQRIRJAIJ-UHFFFAOYSA-N
XLogP2.64
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.36
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2,2-dimethyl-1,3-benzoxathiol-7-yl)pyrrolidine
CID 84698988
5-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidine-3-carboxylic acid
CID 82623130
5-(2-methyl-2,3-dihydro-1-benzofuran-4-yl)pyrrolidine-3-carboxylic acid
CID 117370482
5-(7-methyl-1,3-benzodioxol-4-yl)pyrrolidine-3-carboxylic acid
CID 117375588
5-(3-hydroxy-2-methylsulfanylphenyl)pyrrolidine-3-carboxylic acid
CID 117386436
5-(2-chloro-3-fluorophenyl)pyrrolidine-3-carboxylic acid
CID 117361084
5-[2,3-bis(methylsulfanyl)phenyl]pyrrolidine-3-carboxylic acid
CID 117455786
5-(5-chloro-2,3-dihydro-1,4-benzodioxin-8-yl)pyrrolidine-3-carboxylic acid
CID 117455989
5-(1-benzofuran-7-yl)pyrrolidine-3-carboxylic acid
CID 115006629
5-(3-methyl-1,2-benzothiazol-4-yl)pyrrolidine-3-carboxylic acid
CID 117410499
5-(4-hydroxy-1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylic acid
CID 117380536
5-(1,2-benzoxazol-7-yl)pyrrolidine-3-carboxylic acid
CID 117336090

Frequently Asked Questions

What is the IUPAC name of 5-(2,2-dimethyl-1,3-benzoxathiol-7-yl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 5-(2,2-dimethyl-1,3-benzoxathiol-7-yl)pyrrolidine-3-carboxylic acid (CID 117448068) is 5-(2,2-dimethyl-1,3-benzoxathiol-7-yl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 5-(2,2-dimethyl-1,3-benzoxathiol-7-yl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 5-(2,2-dimethyl-1,3-benzoxathiol-7-yl)pyrrolidine-3-carboxylic acid is CC1(C)Oc2c(cccc2C2CC(C(=O)O)CN2)S1.
What is the InChIKey of 5-(2,2-dimethyl-1,3-benzoxathiol-7-yl)pyrrolidine-3-carboxylic acid?
The InChIKey is AFXMCYQRIRJAIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO3S/c1-14(2)18-12-9(4-3-5-11(12)19-14)10-6-8(7-15-10)13(16)17/h3-5,8,10,15H,6-7H2,1-2H3,(H,16,17).
What are the key properties of 5-(2,2-dimethyl-1,3-benzoxathiol-7-yl)pyrrolidine-3-carboxylic acid?
5-(2,2-dimethyl-1,3-benzoxathiol-7-yl)pyrrolidine-3-carboxylic acid has a molecular weight of 279.36 g/mol, XLogP of 2.64, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,2-dimethyl-1,3-benzoxathiol-7-yl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 117448068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).