(2R)-1-(2,3-dihydroxybenzoyl)pyrrolidine-2-carboxylic acid

C12H13NO5 — CID 104894003

IUPAC(2R)-1-(2,3-dihydroxybenzoyl)pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@H]1CCCN1C(=O)c1cccc(O)c1O
InChIInChI=1S/C12H13NO5/c14-9-5-1-3-7(10(9)15)11(16)13-6-2-4-8(13)12(17)18/h1,3,5,8,14-15H,2,4,6H2,(H,17,18)/t8-/m1/s1
InChIKeySZIXXBPCHUOKDH-MRVPVSSYSA-N
MW251.24 g/mol
LogP0.79
Rot. Bonds2

About (2R)-1-(2,3-dihydroxybenzoyl)pyrrolidine-2-carboxylic acid

(2R)-1-(2,3-dihydroxybenzoyl)pyrrolidine-2-carboxylic acid (PubChem CID 104894003) has the molecular formula C12H13NO5 and a molecular weight of 251.24 g/mol. Its IUPAC name is (2R)-1-(2,3-dihydroxybenzoyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2R)-1-(2,3-dihydroxybenzoyl)pyrrolidine-2-carboxylic acid
PubChem CID104894003
Molecular FormulaC12H13NO5
Molecular Weight251.24 g/mol
Exact Mass251.08
IUPAC Name(2R)-1-(2,3-dihydroxybenzoyl)pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@H]1CCCN1C(=O)c1cccc(O)c1O
InChIInChI=1S/C12H13NO5/c14-9-5-1-3-7(10(9)15)11(16)13-6-2-4-8(13)12(17)18/h1,3,5,8,14-15H,2,4,6H2,(H,17,18)/t8-/m1/s1
InChIKeySZIXXBPCHUOKDH-MRVPVSSYSA-N
XLogP0.79
TPSA98.07 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.24
LogP ≤ 50.79
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-(2,3-dihydroxybenzoyl)-N'-hydroxypyrrolidine-2-carboximidamide
CID 114345186
1-(2-hydroxy-3-methoxybenzoyl)piperidine-2-carboxylic acid
CID 24689574
(2R)-1-(2-aminobenzoyl)pyrrolidine-2-carboxylic acid
CID 78923013
(2S)-1-[3-[(2S)-2-carboxypyrrolidine-1-carbonyl]benzoyl]pyrrolidine-2-carboxylic acid
CID 11142918
(2S)-1-(3-hydroxypyridine-4-carbonyl)pyrrolidine-2-carboxylic acid
CID 81446552
1-(2,3-dimethylbenzoyl)piperidine-2-carboxylic acid
CID 16790921
(2S)-1-(3-chloro-2-methylbenzoyl)piperidine-2-carboxylic acid
CID 107095991
1-(2,3-dimethoxybenzoyl)pyrrolidine-2-carboxylic acid
CID 24699096
1-(2,3-dihydro-1,4-benzodioxine-5-carbonyl)pyrrolidine-2-carboxylic acid
CID 43614573
1-(2-methylbenzoyl)azepane-2-carboxylic acid
CID 64559546
1-(2-sulfanylbenzoyl)piperidine-2-carboxylic acid
CID 10422982
2-[1-(2,3-dihydroxybenzoyl)pyrrolidin-2-yl]cyclopentan-1-one
CID 114343667

Frequently Asked Questions

What is the IUPAC name of (2R)-1-(2,3-dihydroxybenzoyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of (2R)-1-(2,3-dihydroxybenzoyl)pyrrolidine-2-carboxylic acid (CID 104894003) is (2R)-1-(2,3-dihydroxybenzoyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2R)-1-(2,3-dihydroxybenzoyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2R)-1-(2,3-dihydroxybenzoyl)pyrrolidine-2-carboxylic acid is O=C(O)[C@H]1CCCN1C(=O)c1cccc(O)c1O.
What is the InChIKey of (2R)-1-(2,3-dihydroxybenzoyl)pyrrolidine-2-carboxylic acid?
The InChIKey is SZIXXBPCHUOKDH-MRVPVSSYSA-N. The full InChI is InChI=1S/C12H13NO5/c14-9-5-1-3-7(10(9)15)11(16)13-6-2-4-8(13)12(17)18/h1,3,5,8,14-15H,2,4,6H2,(H,17,18)/t8-/m1/s1.
What are the key properties of (2R)-1-(2,3-dihydroxybenzoyl)pyrrolidine-2-carboxylic acid?
(2R)-1-(2,3-dihydroxybenzoyl)pyrrolidine-2-carboxylic acid has a molecular weight of 251.24 g/mol, XLogP of 0.79, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(2,3-dihydroxybenzoyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 104894003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).