1-[2-hydroxy-2-(3-nitrophenyl)ethyl]pyrrolidine-2-carboxylic acid

C13H16N2O5 — CID 82215983

IUPAC1-[2-hydroxy-2-(3-nitrophenyl)ethyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)C1CCCN1CC(O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C13H16N2O5/c16-12(8-14-6-2-5-11(14)13(17)18)9-3-1-4-10(7-9)15(19)20/h1,3-4,7,11-12,16H,2,5-6,8H2,(H,17,18)
InChIKeyMGSXWGDYHISMLO-UHFFFAOYSA-N
MW280.28 g/mol
LogP1.18
Rot. Bonds5

About 1-[2-hydroxy-2-(3-nitrophenyl)ethyl]pyrrolidine-2-carboxylic acid

1-[2-hydroxy-2-(3-nitrophenyl)ethyl]pyrrolidine-2-carboxylic acid (PubChem CID 82215983) has the molecular formula C13H16N2O5 and a molecular weight of 280.28 g/mol. Its IUPAC name is 1-[2-hydroxy-2-(3-nitrophenyl)ethyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[2-hydroxy-2-(3-nitrophenyl)ethyl]pyrrolidine-2-carboxylic acid
PubChem CID82215983
Molecular FormulaC13H16N2O5
Molecular Weight280.28 g/mol
Exact Mass280.11
IUPAC Name1-[2-hydroxy-2-(3-nitrophenyl)ethyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)C1CCCN1CC(O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C13H16N2O5/c16-12(8-14-6-2-5-11(14)13(17)18)9-3-1-4-10(7-9)15(19)20/h1,3-4,7,11-12,16H,2,5-6,8H2,(H,17,18)
InChIKeyMGSXWGDYHISMLO-UHFFFAOYSA-N
XLogP1.18
TPSA103.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[(2S)-2-hydroxy-2-(3-nitrophenyl)ethyl]piperidine-4-carboxamide
CID 34364427
1-[2-(4-fluoro-3-methylphenyl)-2-hydroxyethyl]pyrrolidine-2-carboxylic acid
CID 82216732
1-(3-nitrophenyl)-2-[2-[3-(3-piperidin-1-ylpropoxy)phenyl]pyrrolidin-1-yl]ethanol
CID 67542632
(2R)-1-[(2-chloro-4-nitrophenyl)methyl]pyrrolidine-2-carboxylic acid
CID 94333083
1-[3-(3-nitrophenyl)propanoyl]pyrrolidine-2-carboxylic acid
CID 119356438
[(2S)-2-[(2R)-2-hydroxy-2-phenylethyl]pyrrolidin-1-yl]-(3-nitrophenyl)methanone
CID 96517884
1-[2-hydroxy-2-[4-(2-methylprop-2-enoxy)phenyl]ethyl]pyrrolidine-2-carboxylic acid
CID 82216432
(2R)-1-[(3-nitrophenyl)methylcarbamoyl]pyrrolidine-2-carboxylic acid
CID 78923149
(1S)-2-amino-1-(3-nitrophenyl)ethanol
CID 55264567
(1R)-3,3,3-trifluoro-1-(3-nitrophenyl)propan-1-ol
CID 125489284
(2R)-1-[(2-nitrophenyl)methyl]pyrrolidine-2-carboxylic acid;hydrochloride
CID 163320874
(2S)-1-[(2-nitrophenyl)methyl]pyrrolidine-2-carboxylic acid;hydrochloride
CID 119910425

Frequently Asked Questions

What is the IUPAC name of 1-[2-hydroxy-2-(3-nitrophenyl)ethyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[2-hydroxy-2-(3-nitrophenyl)ethyl]pyrrolidine-2-carboxylic acid (CID 82215983) is 1-[2-hydroxy-2-(3-nitrophenyl)ethyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[2-hydroxy-2-(3-nitrophenyl)ethyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[2-hydroxy-2-(3-nitrophenyl)ethyl]pyrrolidine-2-carboxylic acid is O=C(O)C1CCCN1CC(O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 1-[2-hydroxy-2-(3-nitrophenyl)ethyl]pyrrolidine-2-carboxylic acid?
The InChIKey is MGSXWGDYHISMLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O5/c16-12(8-14-6-2-5-11(14)13(17)18)9-3-1-4-10(7-9)15(19)20/h1,3-4,7,11-12,16H,2,5-6,8H2,(H,17,18).
What are the key properties of 1-[2-hydroxy-2-(3-nitrophenyl)ethyl]pyrrolidine-2-carboxylic acid?
1-[2-hydroxy-2-(3-nitrophenyl)ethyl]pyrrolidine-2-carboxylic acid has a molecular weight of 280.28 g/mol, XLogP of 1.18, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-hydroxy-2-(3-nitrophenyl)ethyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 82215983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).