1-[2-(3-aminophenyl)acetyl]-4-hydroxypyrrolidine-2-carboxylic acid

C13H16N2O4 — CID 65349873

IUPAC1-[2-(3-aminophenyl)acetyl]-4-hydroxypyrrolidine-2-carboxylic acid
SMILESNc1cccc(CC(=O)N2CC(O)CC2C(=O)O)c1
InChIInChI=1S/C13H16N2O4/c14-9-3-1-2-8(4-9)5-12(17)15-7-10(16)6-11(15)13(18)19/h1-4,10-11,16H,5-7,14H2,(H,18,19)
InChIKeyCULBZVKEJXENLE-UHFFFAOYSA-N
MW264.28 g/mol
LogP-0.14
Rot. Bonds3

About 1-[2-(3-aminophenyl)acetyl]-4-hydroxypyrrolidine-2-carboxylic acid

1-[2-(3-aminophenyl)acetyl]-4-hydroxypyrrolidine-2-carboxylic acid (PubChem CID 65349873) has the molecular formula C13H16N2O4 and a molecular weight of 264.28 g/mol. Its IUPAC name is 1-[2-(3-aminophenyl)acetyl]-4-hydroxypyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[2-(3-aminophenyl)acetyl]-4-hydroxypyrrolidine-2-carboxylic acid
PubChem CID65349873
Molecular FormulaC13H16N2O4
Molecular Weight264.28 g/mol
Exact Mass264.11
IUPAC Name1-[2-(3-aminophenyl)acetyl]-4-hydroxypyrrolidine-2-carboxylic acid
SMILESNc1cccc(CC(=O)N2CC(O)CC2C(=O)O)c1
InChIInChI=1S/C13H16N2O4/c14-9-3-1-2-8(4-9)5-12(17)15-7-10(16)6-11(15)13(18)19/h1-4,10-11,16H,5-7,14H2,(H,18,19)
InChIKeyCULBZVKEJXENLE-UHFFFAOYSA-N
XLogP-0.14
TPSA103.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 5-0.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

(2R,4R)-4-hydroxy-1-[2-(3-methylphenyl)acetyl]pyrrolidine-2-carboxylic acid
CID 79000861
(2R,4R)-1-[2-(3-chlorophenyl)acetyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 79000883
(2S)-4-hydroxy-1-[2-(3-methylphenyl)acetyl]pyrrolidine-2-carboxylic acid
CID 62390121
4-hydroxy-1-[2-(3-nitrophenyl)acetyl]pyrrolidine-2-carboxylic acid
CID 104540959
(2S,4R)-1-[2-(2,3-dihydro-1H-inden-5-yl)acetyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 63844015
(2S)-4-hydroxy-1-[2-(4-hydroxyphenyl)acetyl]pyrrolidine-2-carboxylic acid
CID 61151655
(2S,4S)-1-[2-(4-bromophenyl)acetyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 30120664
(2S,4R)-4-hydroxy-1-(2-thiophen-3-ylacetyl)pyrrolidine-2-carboxylic acid
CID 28778404
(2S,4R)-4-hydroxy-1-(2-thiophen-2-ylacetyl)pyrrolidine-2-carboxylic acid
CID 30118146
2-(3-aminophenyl)-1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]ethanone
CID 28689676
2-(3-aminophenyl)-1-(3-hydroxypiperidin-1-yl)ethanone
CID 62499989
(2S,4S)-1-[2-(2-chloro-6-fluorophenyl)acetyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 64713503

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-aminophenyl)acetyl]-4-hydroxypyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[2-(3-aminophenyl)acetyl]-4-hydroxypyrrolidine-2-carboxylic acid (CID 65349873) is 1-[2-(3-aminophenyl)acetyl]-4-hydroxypyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[2-(3-aminophenyl)acetyl]-4-hydroxypyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[2-(3-aminophenyl)acetyl]-4-hydroxypyrrolidine-2-carboxylic acid is Nc1cccc(CC(=O)N2CC(O)CC2C(=O)O)c1.
What is the InChIKey of 1-[2-(3-aminophenyl)acetyl]-4-hydroxypyrrolidine-2-carboxylic acid?
The InChIKey is CULBZVKEJXENLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O4/c14-9-3-1-2-8(4-9)5-12(17)15-7-10(16)6-11(15)13(18)19/h1-4,10-11,16H,5-7,14H2,(H,18,19).
What are the key properties of 1-[2-(3-aminophenyl)acetyl]-4-hydroxypyrrolidine-2-carboxylic acid?
1-[2-(3-aminophenyl)acetyl]-4-hydroxypyrrolidine-2-carboxylic acid has a molecular weight of 264.28 g/mol, XLogP of -0.14, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-aminophenyl)acetyl]-4-hydroxypyrrolidine-2-carboxylic acid is sourced from PubChem (CID 65349873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).