5-(2,5-dichloro-3-methoxyphenyl)pyrrolidine-3-carboxylic acid

C12H13Cl2NO3 — CID 117468457

IUPAC5-(2,5-dichloro-3-methoxyphenyl)pyrrolidine-3-carboxylic acid
SMILESCOc1cc(Cl)cc(C2CC(C(=O)O)CN2)c1Cl
InChIInChI=1S/C12H13Cl2NO3/c1-18-10-4-7(13)3-8(11(10)14)9-2-6(5-15-9)12(16)17/h3-4,6,9,15H,2,5H2,1H3,(H,16,17)
InChIKeyGMPZIOFIIRJYJP-UHFFFAOYSA-N
MW290.15 g/mol
LogP2.74
Rot. Bonds3

About 5-(2,5-dichloro-3-methoxyphenyl)pyrrolidine-3-carboxylic acid

5-(2,5-dichloro-3-methoxyphenyl)pyrrolidine-3-carboxylic acid (PubChem CID 117468457) has the molecular formula C12H13Cl2NO3 and a molecular weight of 290.15 g/mol. Its IUPAC name is 5-(2,5-dichloro-3-methoxyphenyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name5-(2,5-dichloro-3-methoxyphenyl)pyrrolidine-3-carboxylic acid
PubChem CID117468457
Molecular FormulaC12H13Cl2NO3
Molecular Weight290.15 g/mol
Exact Mass289.03
IUPAC Name5-(2,5-dichloro-3-methoxyphenyl)pyrrolidine-3-carboxylic acid
SMILESCOc1cc(Cl)cc(C2CC(C(=O)O)CN2)c1Cl
InChIInChI=1S/C12H13Cl2NO3/c1-18-10-4-7(13)3-8(11(10)14)9-2-6(5-15-9)12(16)17/h3-4,6,9,15H,2,5H2,1H3,(H,16,17)
InChIKeyGMPZIOFIIRJYJP-UHFFFAOYSA-N
XLogP2.74
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.15
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-(5-chloro-3-methoxy-2-propan-2-yloxyphenyl)pyrrolidine-3-carboxylic acid
CID 117498911
5-(2,4,5-trimethoxyphenyl)pyrrolidine-3-carboxylic acid
CID 117451340
5-(2-hydroxy-4,5-dimethoxyphenyl)pyrrolidine-3-carboxylic acid
CID 117421330
5-(3,5-dimethoxy-2-methylphenyl)pyrrolidine-3-carboxylic acid
CID 117416973
5-(2-chloro-5-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 117392324
5-(2-bromo-5-methoxy-4-methylphenyl)pyrrolidine-3-carboxylic acid
CID 117499266
5-(4-fluoro-5-hydroxy-2-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 117390670
5-[4-(dimethylamino)-2,5-dimethoxyphenyl]pyrrolidine-3-carboxylic acid
CID 117474882
5-(5-tert-butyl-2-hydroxy-3-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 117473426
5-(2-hydroxy-4-methoxy-5-methoxycarbonylphenyl)pyrrolidine-3-carboxylic acid
CID 117475863
5-(5-chloro-2-cyclobutyloxyphenyl)pyrrolidine-3-carboxylic acid
CID 117476462
5-(3-chloro-2-methoxy-4,6-dimethylphenyl)pyrrolidine-3-carboxylic acid
CID 117456035

Frequently Asked Questions

What is the IUPAC name of 5-(2,5-dichloro-3-methoxyphenyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 5-(2,5-dichloro-3-methoxyphenyl)pyrrolidine-3-carboxylic acid (CID 117468457) is 5-(2,5-dichloro-3-methoxyphenyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 5-(2,5-dichloro-3-methoxyphenyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 5-(2,5-dichloro-3-methoxyphenyl)pyrrolidine-3-carboxylic acid is COc1cc(Cl)cc(C2CC(C(=O)O)CN2)c1Cl.
What is the InChIKey of 5-(2,5-dichloro-3-methoxyphenyl)pyrrolidine-3-carboxylic acid?
The InChIKey is GMPZIOFIIRJYJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13Cl2NO3/c1-18-10-4-7(13)3-8(11(10)14)9-2-6(5-15-9)12(16)17/h3-4,6,9,15H,2,5H2,1H3,(H,16,17).
What are the key properties of 5-(2,5-dichloro-3-methoxyphenyl)pyrrolidine-3-carboxylic acid?
5-(2,5-dichloro-3-methoxyphenyl)pyrrolidine-3-carboxylic acid has a molecular weight of 290.15 g/mol, XLogP of 2.74, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,5-dichloro-3-methoxyphenyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 117468457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).