5-(2-methoxy-6-methylsulfanylphenyl)pyrrolidine-3-carboxylic acid

C13H17NO3S — CID 117421837

IUPAC5-(2-methoxy-6-methylsulfanylphenyl)pyrrolidine-3-carboxylic acid
SMILESCOc1cccc(SC)c1C1CC(C(=O)O)CN1
InChIInChI=1S/C13H17NO3S/c1-17-10-4-3-5-11(18-2)12(10)9-6-8(7-14-9)13(15)16/h3-5,8-9,14H,6-7H2,1-2H3,(H,15,16)
InChIKeyWIXIVPOWSSHZNR-UHFFFAOYSA-N
MW267.35 g/mol
LogP2.15
Rot. Bonds4

About 5-(2-methoxy-6-methylsulfanylphenyl)pyrrolidine-3-carboxylic acid

5-(2-methoxy-6-methylsulfanylphenyl)pyrrolidine-3-carboxylic acid (PubChem CID 117421837) has the molecular formula C13H17NO3S and a molecular weight of 267.35 g/mol. Its IUPAC name is 5-(2-methoxy-6-methylsulfanylphenyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name5-(2-methoxy-6-methylsulfanylphenyl)pyrrolidine-3-carboxylic acid
PubChem CID117421837
Molecular FormulaC13H17NO3S
Molecular Weight267.35 g/mol
Exact Mass267.09
IUPAC Name5-(2-methoxy-6-methylsulfanylphenyl)pyrrolidine-3-carboxylic acid
SMILESCOc1cccc(SC)c1C1CC(C(=O)O)CN1
InChIInChI=1S/C13H17NO3S/c1-17-10-4-3-5-11(18-2)12(10)9-6-8(7-14-9)13(15)16/h3-5,8-9,14H,6-7H2,1-2H3,(H,15,16)
InChIKeyWIXIVPOWSSHZNR-UHFFFAOYSA-N
XLogP2.15
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-(2-methoxy-6-methylsulfonylphenyl)pyrrolidine-3-carboxylic acid
CID 117482240
5-[2-(1,1-difluoroethyl)-6-methoxyphenyl]pyrrolidine-3-carboxylic acid
CID 117459325
5-[2,3-bis(methylsulfanyl)phenyl]pyrrolidine-3-carboxylic acid
CID 117455786
5-(2,6-difluorophenyl)pyrrolidine-3-carboxylic acid
CID 117326291
5-(2-methoxy-3,6-dimethylphenyl)pyrrolidine-3-carboxylic acid
CID 117376089
5-(4,5-dimethyl-2-methylsulfanylphenyl)pyrrolidine-3-carboxylic acid
CID 117417962
5-(2,4,5-trimethoxyphenyl)pyrrolidine-3-carboxylic acid
CID 117451340
5-(4-methyl-3-methylsulfanylphenyl)pyrrolidine-3-carboxylic acid
CID 117381968
5-(3-hydroxy-2-methylsulfanylphenyl)pyrrolidine-3-carboxylic acid
CID 117386436
5-(6-fluoro-2-methoxy-3-methylphenyl)pyrrolidine-3-carboxylic acid
CID 117385648
5-(3-methoxy-4-propan-2-ylphenyl)pyrrolidine-3-carboxylic acid
CID 117412803
5-(2-hydroxy-4,5-dimethoxyphenyl)pyrrolidine-3-carboxylic acid
CID 117421330

Frequently Asked Questions

What is the IUPAC name of 5-(2-methoxy-6-methylsulfanylphenyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 5-(2-methoxy-6-methylsulfanylphenyl)pyrrolidine-3-carboxylic acid (CID 117421837) is 5-(2-methoxy-6-methylsulfanylphenyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 5-(2-methoxy-6-methylsulfanylphenyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 5-(2-methoxy-6-methylsulfanylphenyl)pyrrolidine-3-carboxylic acid is COc1cccc(SC)c1C1CC(C(=O)O)CN1.
What is the InChIKey of 5-(2-methoxy-6-methylsulfanylphenyl)pyrrolidine-3-carboxylic acid?
The InChIKey is WIXIVPOWSSHZNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3S/c1-17-10-4-3-5-11(18-2)12(10)9-6-8(7-14-9)13(15)16/h3-5,8-9,14H,6-7H2,1-2H3,(H,15,16).
What are the key properties of 5-(2-methoxy-6-methylsulfanylphenyl)pyrrolidine-3-carboxylic acid?
5-(2-methoxy-6-methylsulfanylphenyl)pyrrolidine-3-carboxylic acid has a molecular weight of 267.35 g/mol, XLogP of 2.15, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-methoxy-6-methylsulfanylphenyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 117421837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).