5-(5-chloro-3-methoxy-2-propan-2-yloxyphenyl)pyrrolidine-3-carboxylic acid

C15H20ClNO4 — CID 117498911

IUPAC5-(5-chloro-3-methoxy-2-propan-2-yloxyphenyl)pyrrolidine-3-carboxylic acid
SMILESCOc1cc(Cl)cc(C2CC(C(=O)O)CN2)c1OC(C)C
InChIInChI=1S/C15H20ClNO4/c1-8(2)21-14-11(5-10(16)6-13(14)20-3)12-4-9(7-17-12)15(18)19/h5-6,8-9,12,17H,4,7H2,1-3H3,(H,18,19)
InChIKeyWAWHREJCRSBNIJ-UHFFFAOYSA-N
MW313.78 g/mol
LogP2.87
Rot. Bonds5

About 5-(5-chloro-3-methoxy-2-propan-2-yloxyphenyl)pyrrolidine-3-carboxylic acid

5-(5-chloro-3-methoxy-2-propan-2-yloxyphenyl)pyrrolidine-3-carboxylic acid (PubChem CID 117498911) has the molecular formula C15H20ClNO4 and a molecular weight of 313.78 g/mol. Its IUPAC name is 5-(5-chloro-3-methoxy-2-propan-2-yloxyphenyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name5-(5-chloro-3-methoxy-2-propan-2-yloxyphenyl)pyrrolidine-3-carboxylic acid
PubChem CID117498911
Molecular FormulaC15H20ClNO4
Molecular Weight313.78 g/mol
Exact Mass313.11
IUPAC Name5-(5-chloro-3-methoxy-2-propan-2-yloxyphenyl)pyrrolidine-3-carboxylic acid
SMILESCOc1cc(Cl)cc(C2CC(C(=O)O)CN2)c1OC(C)C
InChIInChI=1S/C15H20ClNO4/c1-8(2)21-14-11(5-10(16)6-13(14)20-3)12-4-9(7-17-12)15(18)19/h5-6,8-9,12,17H,4,7H2,1-3H3,(H,18,19)
InChIKeyWAWHREJCRSBNIJ-UHFFFAOYSA-N
XLogP2.87
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.78
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-(2,5-dichloro-3-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 117468457
5-(2,4,5-trimethoxyphenyl)pyrrolidine-3-carboxylic acid
CID 117451340
5-(2-hydroxy-4,5-dimethoxyphenyl)pyrrolidine-3-carboxylic acid
CID 117421330
5-(5-fluoro-3-methoxy-2-propan-2-ylphenyl)pyrrolidine-3-carboxylic acid
CID 117451422
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-(3-methoxy-4-propan-2-ylphenyl)pyrrolidine-3-carboxylic acid
CID 117412803
5-(2-hydroxy-4-methoxy-5-methoxycarbonylphenyl)pyrrolidine-3-carboxylic acid
CID 117475863
5-(5-chloro-2-hydroxy-4-propan-2-ylphenyl)pyrrolidine-3-carboxylic acid
CID 117456036
5-(2-ethyl-3,4-dimethoxyphenyl)pyrrolidine-3-carboxylic acid
CID 117447837

Frequently Asked Questions

What is the IUPAC name of 5-(5-chloro-3-methoxy-2-propan-2-yloxyphenyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 5-(5-chloro-3-methoxy-2-propan-2-yloxyphenyl)pyrrolidine-3-carboxylic acid (CID 117498911) is 5-(5-chloro-3-methoxy-2-propan-2-yloxyphenyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 5-(5-chloro-3-methoxy-2-propan-2-yloxyphenyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 5-(5-chloro-3-methoxy-2-propan-2-yloxyphenyl)pyrrolidine-3-carboxylic acid is COc1cc(Cl)cc(C2CC(C(=O)O)CN2)c1OC(C)C.
What is the InChIKey of 5-(5-chloro-3-methoxy-2-propan-2-yloxyphenyl)pyrrolidine-3-carboxylic acid?
The InChIKey is WAWHREJCRSBNIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClNO4/c1-8(2)21-14-11(5-10(16)6-13(14)20-3)12-4-9(7-17-12)15(18)19/h5-6,8-9,12,17H,4,7H2,1-3H3,(H,18,19).
What are the key properties of 5-(5-chloro-3-methoxy-2-propan-2-yloxyphenyl)pyrrolidine-3-carboxylic acid?
5-(5-chloro-3-methoxy-2-propan-2-yloxyphenyl)pyrrolidine-3-carboxylic acid has a molecular weight of 313.78 g/mol, XLogP of 2.87, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-chloro-3-methoxy-2-propan-2-yloxyphenyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 117498911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).