3-amino-1-(2-hydroxy-4-methoxybenzoyl)pyrrolidine-3-carboxylic acid

C13H16N2O5 — CID 107323662

IUPAC3-amino-1-(2-hydroxy-4-methoxybenzoyl)pyrrolidine-3-carboxylic acid
SMILESCOc1ccc(C(=O)N2CCC(N)(C(=O)O)C2)c(O)c1
InChIInChI=1S/C13H16N2O5/c1-20-8-2-3-9(10(16)6-8)11(17)15-5-4-13(14,7-15)12(18)19/h2-3,6,16H,4-5,7,14H2,1H3,(H,18,19)
InChIKeyZPVYQKGNQXNSBQ-UHFFFAOYSA-N
MW280.28 g/mol
LogP0.03
Rot. Bonds3

About 3-amino-1-(2-hydroxy-4-methoxybenzoyl)pyrrolidine-3-carboxylic acid

3-amino-1-(2-hydroxy-4-methoxybenzoyl)pyrrolidine-3-carboxylic acid (PubChem CID 107323662) has the molecular formula C13H16N2O5 and a molecular weight of 280.28 g/mol. Its IUPAC name is 3-amino-1-(2-hydroxy-4-methoxybenzoyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name3-amino-1-(2-hydroxy-4-methoxybenzoyl)pyrrolidine-3-carboxylic acid
PubChem CID107323662
Molecular FormulaC13H16N2O5
Molecular Weight280.28 g/mol
Exact Mass280.11
IUPAC Name3-amino-1-(2-hydroxy-4-methoxybenzoyl)pyrrolidine-3-carboxylic acid
SMILESCOc1ccc(C(=O)N2CCC(N)(C(=O)O)C2)c(O)c1
InChIInChI=1S/C13H16N2O5/c1-20-8-2-3-9(10(16)6-8)11(17)15-5-4-13(14,7-15)12(18)19/h2-3,6,16H,4-5,7,14H2,1H3,(H,18,19)
InChIKeyZPVYQKGNQXNSBQ-UHFFFAOYSA-N
XLogP0.03
TPSA113.09 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 50.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2-hydroxy-4-methoxybenzoyl)-3-methylpyrrolidine-3-carboxylic acid
CID 63146777
8-(2-hydroxy-4-methoxybenzoyl)-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 56913895
(2-hydroxy-4-methoxyphenyl)-(3,3,4-trimethylpiperazin-1-yl)methanone
CID 63619887
(4-ethyl-4-methylpiperidin-1-yl)-(2-hydroxy-4-methoxyphenyl)methanone
CID 62728608
(2-hydroxy-4-methoxyphenyl)-(4-hydroxy-4-methylazepan-1-yl)methanone
CID 107404889
3-amino-1-(3-methoxypyridine-4-carbonyl)pyrrolidine-3-carboxylic acid
CID 107323207
3-amino-1-[(2-hydroxy-4-methoxyphenyl)methyl]pyrrolidine-3-carboxylic acid
CID 107321335
3-amino-1-(4-fluoro-2-methylbenzoyl)pyrrolidine-3-carboxylic acid
CID 107323009
3-amino-1-[(4-methoxyphenyl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 107323777
1-(2-amino-5-methoxybenzoyl)-3-methylpyrrolidine-3-carboxylic acid
CID 115413223
3-amino-1-(2-chloro-4-fluorobenzoyl)pyrrolidine-3-carboxylic acid
CID 107323260
N'-hydroxy-1-(2-hydroxy-4-methoxybenzoyl)piperidine-4-carboximidamide
CID 77038522

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-(2-hydroxy-4-methoxybenzoyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 3-amino-1-(2-hydroxy-4-methoxybenzoyl)pyrrolidine-3-carboxylic acid (CID 107323662) is 3-amino-1-(2-hydroxy-4-methoxybenzoyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 3-amino-1-(2-hydroxy-4-methoxybenzoyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 3-amino-1-(2-hydroxy-4-methoxybenzoyl)pyrrolidine-3-carboxylic acid is COc1ccc(C(=O)N2CCC(N)(C(=O)O)C2)c(O)c1.
What is the InChIKey of 3-amino-1-(2-hydroxy-4-methoxybenzoyl)pyrrolidine-3-carboxylic acid?
The InChIKey is ZPVYQKGNQXNSBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O5/c1-20-8-2-3-9(10(16)6-8)11(17)15-5-4-13(14,7-15)12(18)19/h2-3,6,16H,4-5,7,14H2,1H3,(H,18,19).
What are the key properties of 3-amino-1-(2-hydroxy-4-methoxybenzoyl)pyrrolidine-3-carboxylic acid?
3-amino-1-(2-hydroxy-4-methoxybenzoyl)pyrrolidine-3-carboxylic acid has a molecular weight of 280.28 g/mol, XLogP of 0.03, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-(2-hydroxy-4-methoxybenzoyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 107323662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).