1-(2,3-dihydroxybenzoyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid

C15H19NO5 — CID 106982809

IUPAC1-(2,3-dihydroxybenzoyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid
SMILESCC(C)C1(C(=O)O)CCN(C(=O)c2cccc(O)c2O)C1
InChIInChI=1S/C15H19NO5/c1-9(2)15(14(20)21)6-7-16(8-15)13(19)10-4-3-5-11(17)12(10)18/h3-5,9,17-18H,6-8H2,1-2H3,(H,20,21)
InChIKeyBTGBPXYNBAWMHW-UHFFFAOYSA-N
MW293.32 g/mol
LogP1.67
Rot. Bonds3

About 1-(2,3-dihydroxybenzoyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid

1-(2,3-dihydroxybenzoyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid (PubChem CID 106982809) has the molecular formula C15H19NO5 and a molecular weight of 293.32 g/mol. Its IUPAC name is 1-(2,3-dihydroxybenzoyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(2,3-dihydroxybenzoyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid
PubChem CID106982809
Molecular FormulaC15H19NO5
Molecular Weight293.32 g/mol
Exact Mass293.13
IUPAC Name1-(2,3-dihydroxybenzoyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid
SMILESCC(C)C1(C(=O)O)CCN(C(=O)c2cccc(O)c2O)C1
InChIInChI=1S/C15H19NO5/c1-9(2)15(14(20)21)6-7-16(8-15)13(19)10-4-3-5-11(17)12(10)18/h3-5,9,17-18H,6-8H2,1-2H3,(H,20,21)
InChIKeyBTGBPXYNBAWMHW-UHFFFAOYSA-N
XLogP1.67
TPSA98.07 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.32
LogP ≤ 51.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

1-(2-ethylbenzoyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid
CID 106982531
1-(4-bromobenzoyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid
CID 106982637
1-(4-methoxybenzoyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid
CID 106982451
1-(3-methylthiophene-2-carbonyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid
CID 106982644
1-(3-ethyl-1-methylpyrazole-4-carbonyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid
CID 106982482
1-(6-bromopyridine-3-carbonyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid
CID 106982519
1-[(3-methylphenyl)carbamoyl]-3-propan-2-ylpyrrolidine-3-carboxylic acid
CID 106982829
1-(4-amino-3-bromobenzoyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid
CID 106981601
1-(4-amino-3-fluorobenzoyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid
CID 106981522
(2,3-dihydroxyphenyl)-[4-(2-methylpropyl)piperazin-1-yl]methanone
CID 114344301
(4-butan-2-ylpiperazin-1-yl)-(2,3-dihydroxyphenyl)methanone
CID 114344300
[4-(1-aminoethyl)piperidin-1-yl]-(2,3-dihydroxyphenyl)methanone
CID 114345026

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydroxybenzoyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(2,3-dihydroxybenzoyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid (CID 106982809) is 1-(2,3-dihydroxybenzoyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(2,3-dihydroxybenzoyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(2,3-dihydroxybenzoyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid is CC(C)C1(C(=O)O)CCN(C(=O)c2cccc(O)c2O)C1.
What is the InChIKey of 1-(2,3-dihydroxybenzoyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid?
The InChIKey is BTGBPXYNBAWMHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO5/c1-9(2)15(14(20)21)6-7-16(8-15)13(19)10-4-3-5-11(17)12(10)18/h3-5,9,17-18H,6-8H2,1-2H3,(H,20,21).
What are the key properties of 1-(2,3-dihydroxybenzoyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid?
1-(2,3-dihydroxybenzoyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid has a molecular weight of 293.32 g/mol, XLogP of 1.67, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydroxybenzoyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 106982809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).