1-[1-(2,5-dihydroxyphenyl)ethyl]-3-methylpyrrolidine-2-carboxylic acid

C14H19NO4 — CID 102787115

IUPAC1-[1-(2,5-dihydroxyphenyl)ethyl]-3-methylpyrrolidine-2-carboxylic acid
SMILESCC1CCN(C(C)c2cc(O)ccc2O)C1C(=O)O
InChIInChI=1S/C14H19NO4/c1-8-5-6-15(13(8)14(18)19)9(2)11-7-10(16)3-4-12(11)17/h3-4,7-9,13,16-17H,5-6H2,1-2H3,(H,18,19)
InChIKeyRRCTWHHMDQRPLO-UHFFFAOYSA-N
MW265.31 g/mol
LogP1.95
Rot. Bonds3

About 1-[1-(2,5-dihydroxyphenyl)ethyl]-3-methylpyrrolidine-2-carboxylic acid

1-[1-(2,5-dihydroxyphenyl)ethyl]-3-methylpyrrolidine-2-carboxylic acid (PubChem CID 102787115) has the molecular formula C14H19NO4 and a molecular weight of 265.31 g/mol. Its IUPAC name is 1-[1-(2,5-dihydroxyphenyl)ethyl]-3-methylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[1-(2,5-dihydroxyphenyl)ethyl]-3-methylpyrrolidine-2-carboxylic acid
PubChem CID102787115
Molecular FormulaC14H19NO4
Molecular Weight265.31 g/mol
Exact Mass265.13
IUPAC Name1-[1-(2,5-dihydroxyphenyl)ethyl]-3-methylpyrrolidine-2-carboxylic acid
SMILESCC1CCN(C(C)c2cc(O)ccc2O)C1C(=O)O
InChIInChI=1S/C14H19NO4/c1-8-5-6-15(13(8)14(18)19)9(2)11-7-10(16)3-4-12(11)17/h3-4,7-9,13,16-17H,5-6H2,1-2H3,(H,18,19)
InChIKeyRRCTWHHMDQRPLO-UHFFFAOYSA-N
XLogP1.95
TPSA81.00 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 51.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[1-(4-chlorophenyl)ethyl]-3-methylpyrrolidine-2-carboxylic acid
CID 102786963
1-[1-(4-bromophenyl)ethyl]-3-methylpyrrolidine-2-carboxylic acid
CID 102786474
1-[1-(2,6-difluorophenyl)ethyl]-3-methylpyrrolidine-2-carboxylic acid
CID 102786586
1-[1-(3-fluoro-4-methoxyphenyl)ethyl]-3-methylpyrrolidine-2-carboxylic acid
CID 102786589
3-methyl-1-[1-(1-methylpyrazol-4-yl)ethyl]pyrrolidine-2-carboxylic acid
CID 102787172
3-[1-[1-(2,5-dihydroxyphenyl)ethyl]piperidin-4-yl]propanoic acid
CID 65062883
2-[1-(4-aminopiperidin-1-yl)ethyl]benzene-1,4-diol
CID 43130831
3-methyl-1-[1-(2-methylcyclopropyl)ethyl]pyrrolidine-2-carboxylic acid
CID 130646219
1-(1-cyclopentylethyl)-3-methylpyrrolidine-2-carboxylic acid
CID 102787164
3-methyl-1-(4-methylpentan-2-yl)pyrrolidine-2-carboxylic acid
CID 102787242
1-[1-(2-hydroxy-5-methoxyphenyl)ethyl]piperidine-2-carboxylic acid
CID 65054114
3-methyl-1-pentan-2-ylpyrrolidine-2-carboxylic acid
CID 102787447

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2,5-dihydroxyphenyl)ethyl]-3-methylpyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[1-(2,5-dihydroxyphenyl)ethyl]-3-methylpyrrolidine-2-carboxylic acid (CID 102787115) is 1-[1-(2,5-dihydroxyphenyl)ethyl]-3-methylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[1-(2,5-dihydroxyphenyl)ethyl]-3-methylpyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[1-(2,5-dihydroxyphenyl)ethyl]-3-methylpyrrolidine-2-carboxylic acid is CC1CCN(C(C)c2cc(O)ccc2O)C1C(=O)O.
What is the InChIKey of 1-[1-(2,5-dihydroxyphenyl)ethyl]-3-methylpyrrolidine-2-carboxylic acid?
The InChIKey is RRCTWHHMDQRPLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO4/c1-8-5-6-15(13(8)14(18)19)9(2)11-7-10(16)3-4-12(11)17/h3-4,7-9,13,16-17H,5-6H2,1-2H3,(H,18,19).
What are the key properties of 1-[1-(2,5-dihydroxyphenyl)ethyl]-3-methylpyrrolidine-2-carboxylic acid?
1-[1-(2,5-dihydroxyphenyl)ethyl]-3-methylpyrrolidine-2-carboxylic acid has a molecular weight of 265.31 g/mol, XLogP of 1.95, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2,5-dihydroxyphenyl)ethyl]-3-methylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 102787115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).