5-(2-hydroxy-4-methoxy-5-methoxycarbonylphenyl)pyrrolidine-3-carboxylic acid

C14H17NO6 — CID 117475863

IUPAC5-(2-hydroxy-4-methoxy-5-methoxycarbonylphenyl)pyrrolidine-3-carboxylic acid
SMILESCOC(=O)c1cc(C2CC(C(=O)O)CN2)c(O)cc1OC
InChIInChI=1S/C14H17NO6/c1-20-12-5-11(16)8(4-9(12)14(19)21-2)10-3-7(6-15-10)13(17)18/h4-5,7,10,15-16H,3,6H2,1-2H3,(H,17,18)
InChIKeyIINHPOKDEARISL-UHFFFAOYSA-N
MW295.29 g/mol
LogP0.92
Rot. Bonds4

About 5-(2-hydroxy-4-methoxy-5-methoxycarbonylphenyl)pyrrolidine-3-carboxylic acid

5-(2-hydroxy-4-methoxy-5-methoxycarbonylphenyl)pyrrolidine-3-carboxylic acid (PubChem CID 117475863) has the molecular formula C14H17NO6 and a molecular weight of 295.29 g/mol. Its IUPAC name is 5-(2-hydroxy-4-methoxy-5-methoxycarbonylphenyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name5-(2-hydroxy-4-methoxy-5-methoxycarbonylphenyl)pyrrolidine-3-carboxylic acid
PubChem CID117475863
Molecular FormulaC14H17NO6
Molecular Weight295.29 g/mol
Exact Mass295.11
IUPAC Name5-(2-hydroxy-4-methoxy-5-methoxycarbonylphenyl)pyrrolidine-3-carboxylic acid
SMILESCOC(=O)c1cc(C2CC(C(=O)O)CN2)c(O)cc1OC
InChIInChI=1S/C14H17NO6/c1-20-12-5-11(16)8(4-9(12)14(19)21-2)10-3-7(6-15-10)13(17)18/h4-5,7,10,15-16H,3,6H2,1-2H3,(H,17,18)
InChIKeyIINHPOKDEARISL-UHFFFAOYSA-N
XLogP0.92
TPSA105.09 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.29
LogP ≤ 50.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

5-(2-hydroxy-4,5-dimethoxyphenyl)pyrrolidine-3-carboxylic acid
CID 117421330
5-(2-hydroxy-4,5-dimethylphenyl)pyrrolidine-3-carboxylic acid
CID 117342440
5-(2,4,5-trimethoxyphenyl)pyrrolidine-3-carboxylic acid
CID 117451340
5-(4-fluoro-5-hydroxy-2-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 117390670
5-(5-carboxy-2,4-dihydroxyphenyl)pyrrolidine-3-carboxylic acid
CID 117421187
5-(3,5-dimethoxy-2-methylphenyl)pyrrolidine-3-carboxylic acid
CID 117416973
5-(2,5-dihydroxy-4-methylphenyl)pyrrolidine-3-carboxylic acid
CID 117346419
5-(5-tert-butyl-2-hydroxy-3-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 117473426
5-(2-bromo-5-methoxy-4-methylphenyl)pyrrolidine-3-carboxylic acid
CID 117499266
5-(2,5-dichloro-3-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 117468457
5-[4-(dimethylamino)-2,5-dimethoxyphenyl]pyrrolidine-3-carboxylic acid
CID 117474882
5-(5-fluoro-3,4-dimethoxy-2-methylphenyl)pyrrolidine-3-carboxylic acid
CID 117455307

Frequently Asked Questions

What is the IUPAC name of 5-(2-hydroxy-4-methoxy-5-methoxycarbonylphenyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 5-(2-hydroxy-4-methoxy-5-methoxycarbonylphenyl)pyrrolidine-3-carboxylic acid (CID 117475863) is 5-(2-hydroxy-4-methoxy-5-methoxycarbonylphenyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 5-(2-hydroxy-4-methoxy-5-methoxycarbonylphenyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 5-(2-hydroxy-4-methoxy-5-methoxycarbonylphenyl)pyrrolidine-3-carboxylic acid is COC(=O)c1cc(C2CC(C(=O)O)CN2)c(O)cc1OC.
What is the InChIKey of 5-(2-hydroxy-4-methoxy-5-methoxycarbonylphenyl)pyrrolidine-3-carboxylic acid?
The InChIKey is IINHPOKDEARISL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO6/c1-20-12-5-11(16)8(4-9(12)14(19)21-2)10-3-7(6-15-10)13(17)18/h4-5,7,10,15-16H,3,6H2,1-2H3,(H,17,18).
What are the key properties of 5-(2-hydroxy-4-methoxy-5-methoxycarbonylphenyl)pyrrolidine-3-carboxylic acid?
5-(2-hydroxy-4-methoxy-5-methoxycarbonylphenyl)pyrrolidine-3-carboxylic acid has a molecular weight of 295.29 g/mol, XLogP of 0.92, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-hydroxy-4-methoxy-5-methoxycarbonylphenyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 117475863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).