5-(3-chloro-2-methoxy-4,6-dimethylphenyl)pyrrolidine-3-carboxylic acid

C14H18ClNO3 — CID 117456035

IUPAC5-(3-chloro-2-methoxy-4,6-dimethylphenyl)pyrrolidine-3-carboxylic acid
SMILESCOc1c(Cl)c(C)cc(C)c1C1CC(C(=O)O)CN1
InChIInChI=1S/C14H18ClNO3/c1-7-4-8(2)12(15)13(19-3)11(7)10-5-9(6-16-10)14(17)18/h4,9-10,16H,5-6H2,1-3H3,(H,17,18)
InChIKeyDAWWVWSMPMNPGG-UHFFFAOYSA-N
MW283.75 g/mol
LogP2.70
Rot. Bonds3

About 5-(3-chloro-2-methoxy-4,6-dimethylphenyl)pyrrolidine-3-carboxylic acid

5-(3-chloro-2-methoxy-4,6-dimethylphenyl)pyrrolidine-3-carboxylic acid (PubChem CID 117456035) has the molecular formula C14H18ClNO3 and a molecular weight of 283.75 g/mol. Its IUPAC name is 5-(3-chloro-2-methoxy-4,6-dimethylphenyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name5-(3-chloro-2-methoxy-4,6-dimethylphenyl)pyrrolidine-3-carboxylic acid
PubChem CID117456035
Molecular FormulaC14H18ClNO3
Molecular Weight283.75 g/mol
Exact Mass283.10
IUPAC Name5-(3-chloro-2-methoxy-4,6-dimethylphenyl)pyrrolidine-3-carboxylic acid
SMILESCOc1c(Cl)c(C)cc(C)c1C1CC(C(=O)O)CN1
InChIInChI=1S/C14H18ClNO3/c1-7-4-8(2)12(15)13(19-3)11(7)10-5-9(6-16-10)14(17)18/h4,9-10,16H,5-6H2,1-3H3,(H,17,18)
InChIKeyDAWWVWSMPMNPGG-UHFFFAOYSA-N
XLogP2.70
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.75
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-(2-chloro-3-fluoro-6-methoxy-5-methylphenyl)pyrrolidine-3-carboxylic acid
CID 117464368
5-(2-methoxy-3,6-dimethylphenyl)pyrrolidine-3-carboxylic acid
CID 117376089
5-(5-chloro-2-methoxy-3,4,6-trimethylphenyl)pyrrolidine-3-carboxylic acid
CID 117117034
5-(3-chloro-2,5-difluoro-6-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 117471128
5-(2,3,5-trifluoro-6-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 117439774
5-(6-fluoro-2-methoxy-3-methylphenyl)pyrrolidine-3-carboxylic acid
CID 117385648
5-(2-hydroxy-3,4,6-trimethylphenyl)pyrrolidine-3-carboxylic acid
CID 117117029
5-(3-methoxy-1,4-dimethyl-5,6,7,8-tetrahydronaphthalen-2-yl)pyrrolidine-3-carboxylic acid
CID 117488531
5-(7-chloro-6-methoxy-2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidine-3-carboxylic acid
CID 117498894
5-(5-chloro-2-hydroxy-3,6-dimethylphenyl)pyrrolidine-3-carboxylic acid
CID 117427410
5-(2,5-dichloro-3-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 117468457
5-(5-fluoro-3,4-dimethoxy-2-methylphenyl)pyrrolidine-3-carboxylic acid
CID 117455307

Frequently Asked Questions

What is the IUPAC name of 5-(3-chloro-2-methoxy-4,6-dimethylphenyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 5-(3-chloro-2-methoxy-4,6-dimethylphenyl)pyrrolidine-3-carboxylic acid (CID 117456035) is 5-(3-chloro-2-methoxy-4,6-dimethylphenyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 5-(3-chloro-2-methoxy-4,6-dimethylphenyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 5-(3-chloro-2-methoxy-4,6-dimethylphenyl)pyrrolidine-3-carboxylic acid is COc1c(Cl)c(C)cc(C)c1C1CC(C(=O)O)CN1.
What is the InChIKey of 5-(3-chloro-2-methoxy-4,6-dimethylphenyl)pyrrolidine-3-carboxylic acid?
The InChIKey is DAWWVWSMPMNPGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNO3/c1-7-4-8(2)12(15)13(19-3)11(7)10-5-9(6-16-10)14(17)18/h4,9-10,16H,5-6H2,1-3H3,(H,17,18).
What are the key properties of 5-(3-chloro-2-methoxy-4,6-dimethylphenyl)pyrrolidine-3-carboxylic acid?
5-(3-chloro-2-methoxy-4,6-dimethylphenyl)pyrrolidine-3-carboxylic acid has a molecular weight of 283.75 g/mol, XLogP of 2.70, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-chloro-2-methoxy-4,6-dimethylphenyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 117456035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).