(2S,4S)-4-hydroxy-1-(2-hydroxy-5-methoxybenzoyl)pyrrolidine-2-carboxylic acid

C13H15NO6 — CID 64713874

IUPAC(2S,4S)-4-hydroxy-1-(2-hydroxy-5-methoxybenzoyl)pyrrolidine-2-carboxylic acid
SMILESCOc1ccc(O)c(C(=O)N2C[C@@H](O)C[C@H]2C(=O)O)c1
InChIInChI=1S/C13H15NO6/c1-20-8-2-3-11(16)9(5-8)12(17)14-6-7(15)4-10(14)13(18)19/h2-3,5,7,10,15-16H,4,6H2,1H3,(H,18,19)/t7-,10-/m0/s1
InChIKeySNJJWTHUQVGNPX-XVKPBYJWSA-N
MW281.26 g/mol
LogP0.06
Rot. Bonds3

About (2S,4S)-4-hydroxy-1-(2-hydroxy-5-methoxybenzoyl)pyrrolidine-2-carboxylic acid

(2S,4S)-4-hydroxy-1-(2-hydroxy-5-methoxybenzoyl)pyrrolidine-2-carboxylic acid (PubChem CID 64713874) has the molecular formula C13H15NO6 and a molecular weight of 281.26 g/mol. Its IUPAC name is (2S,4S)-4-hydroxy-1-(2-hydroxy-5-methoxybenzoyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4S)-4-hydroxy-1-(2-hydroxy-5-methoxybenzoyl)pyrrolidine-2-carboxylic acid
PubChem CID64713874
Molecular FormulaC13H15NO6
Molecular Weight281.26 g/mol
Exact Mass281.09
IUPAC Name(2S,4S)-4-hydroxy-1-(2-hydroxy-5-methoxybenzoyl)pyrrolidine-2-carboxylic acid
SMILESCOc1ccc(O)c(C(=O)N2C[C@@H](O)C[C@H]2C(=O)O)c1
InChIInChI=1S/C13H15NO6/c1-20-8-2-3-11(16)9(5-8)12(17)14-6-7(15)4-10(14)13(18)19/h2-3,5,7,10,15-16H,4,6H2,1H3,(H,18,19)/t7-,10-/m0/s1
InChIKeySNJJWTHUQVGNPX-XVKPBYJWSA-N
XLogP0.06
TPSA107.30 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.26
LogP ≤ 50.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2R,4R)-1-(3,5-dimethoxybenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 30045466
4-hydroxy-1-(2-hydroxy-3-methoxybenzoyl)pyrrolidine-2-carboxylic acid
CID 24695969
methyl 4-hydroxy-1-(2-hydroxy-5-iodobenzoyl)pyrrolidine-2-carboxylate
CID 107732268
1-(4-chloro-2-hydroxybenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 24709404
(3,5-dimethylpiperidin-1-yl)-(2-hydroxy-5-methoxyphenyl)methanone
CID 42940425
(2S,4S)-1-(3,4-dimethoxybenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 30073924
(2S,4R)-4-hydroxy-1-(2-methoxypyridine-3-carbonyl)pyrrolidine-2-carboxylic acid
CID 55259968
4-hydroxy-1-[(E)-3-(3-methoxyphenyl)prop-2-enoyl]pyrrolidine-2-carboxylic acid
CID 43356958
(2S)-4-hydroxy-1-(3-hydroxypyridine-4-carbonyl)pyrrolidine-2-carboxylic acid
CID 81445364
1-(2-hydroxy-5-methoxybenzoyl)piperidine-3-carboxylic acid
CID 43355913
(2R,4R)-4-hydroxy-1-(2-methylfuran-3-carbonyl)pyrrolidine-2-carboxylic acid
CID 30055184
(2R,4R)-1-(5-chloro-2-methylbenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 82883948

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-hydroxy-1-(2-hydroxy-5-methoxybenzoyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4S)-4-hydroxy-1-(2-hydroxy-5-methoxybenzoyl)pyrrolidine-2-carboxylic acid (CID 64713874) is (2S,4S)-4-hydroxy-1-(2-hydroxy-5-methoxybenzoyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4S)-4-hydroxy-1-(2-hydroxy-5-methoxybenzoyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4S)-4-hydroxy-1-(2-hydroxy-5-methoxybenzoyl)pyrrolidine-2-carboxylic acid is COc1ccc(O)c(C(=O)N2C[C@@H](O)C[C@H]2C(=O)O)c1.
What is the InChIKey of (2S,4S)-4-hydroxy-1-(2-hydroxy-5-methoxybenzoyl)pyrrolidine-2-carboxylic acid?
The InChIKey is SNJJWTHUQVGNPX-XVKPBYJWSA-N. The full InChI is InChI=1S/C13H15NO6/c1-20-8-2-3-11(16)9(5-8)12(17)14-6-7(15)4-10(14)13(18)19/h2-3,5,7,10,15-16H,4,6H2,1H3,(H,18,19)/t7-,10-/m0/s1.
What are the key properties of (2S,4S)-4-hydroxy-1-(2-hydroxy-5-methoxybenzoyl)pyrrolidine-2-carboxylic acid?
(2S,4S)-4-hydroxy-1-(2-hydroxy-5-methoxybenzoyl)pyrrolidine-2-carboxylic acid has a molecular weight of 281.26 g/mol, XLogP of 0.06, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-4-hydroxy-1-(2-hydroxy-5-methoxybenzoyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 64713874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).