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

C13H14N2O6 — CID 104540959

IUPAC4-hydroxy-1-[2-(3-nitrophenyl)acetyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)C1CC(O)CN1C(=O)Cc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C13H14N2O6/c16-10-6-11(13(18)19)14(7-10)12(17)5-8-2-1-3-9(4-8)15(20)21/h1-4,10-11,16H,5-7H2,(H,18,19)
InChIKeyDRNZNOKUHVLOLN-UHFFFAOYSA-N
MW294.26 g/mol
LogP0.18
Rot. Bonds4

About 4-hydroxy-1-[2-(3-nitrophenyl)acetyl]pyrrolidine-2-carboxylic acid

4-hydroxy-1-[2-(3-nitrophenyl)acetyl]pyrrolidine-2-carboxylic acid (PubChem CID 104540959) has the molecular formula C13H14N2O6 and a molecular weight of 294.26 g/mol. Its IUPAC name is 4-hydroxy-1-[2-(3-nitrophenyl)acetyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name4-hydroxy-1-[2-(3-nitrophenyl)acetyl]pyrrolidine-2-carboxylic acid
PubChem CID104540959
Molecular FormulaC13H14N2O6
Molecular Weight294.26 g/mol
Exact Mass294.09
IUPAC Name4-hydroxy-1-[2-(3-nitrophenyl)acetyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)C1CC(O)CN1C(=O)Cc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C13H14N2O6/c16-10-6-11(13(18)19)14(7-10)12(17)5-8-2-1-3-9(4-8)15(20)21/h1-4,10-11,16H,5-7H2,(H,18,19)
InChIKeyDRNZNOKUHVLOLN-UHFFFAOYSA-N
XLogP0.18
TPSA120.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.26
LogP ≤ 50.18
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

(2R,4R)-4-hydroxy-1-[2-(3-methylphenyl)acetyl]pyrrolidine-2-carboxylic acid
CID 79000861
1-[2-(3-aminophenyl)acetyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 65349873
(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
1-[2-(3-nitrophenyl)acetyl]piperazine-2-carboxylic acid
CID 104541085
4-hydroxy-1-(3-nitrophenyl)pyrrolidine-2-carboxylic acid
CID 43461643
(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
sodium 2-(3-nitrophenyl)acetate
CID 20571503
(2S,4R)-1-(2-chloro-5-nitrobenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 63841965
1-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-2-(3-nitrophenyl)ethanone
CID 104541093

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-1-[2-(3-nitrophenyl)acetyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 4-hydroxy-1-[2-(3-nitrophenyl)acetyl]pyrrolidine-2-carboxylic acid (CID 104540959) is 4-hydroxy-1-[2-(3-nitrophenyl)acetyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 4-hydroxy-1-[2-(3-nitrophenyl)acetyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 4-hydroxy-1-[2-(3-nitrophenyl)acetyl]pyrrolidine-2-carboxylic acid is O=C(O)C1CC(O)CN1C(=O)Cc1cccc([N+](=O)[O-])c1.
What is the InChIKey of 4-hydroxy-1-[2-(3-nitrophenyl)acetyl]pyrrolidine-2-carboxylic acid?
The InChIKey is DRNZNOKUHVLOLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O6/c16-10-6-11(13(18)19)14(7-10)12(17)5-8-2-1-3-9(4-8)15(20)21/h1-4,10-11,16H,5-7H2,(H,18,19).
What are the key properties of 4-hydroxy-1-[2-(3-nitrophenyl)acetyl]pyrrolidine-2-carboxylic acid?
4-hydroxy-1-[2-(3-nitrophenyl)acetyl]pyrrolidine-2-carboxylic acid has a molecular weight of 294.26 g/mol, XLogP of 0.18, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-1-[2-(3-nitrophenyl)acetyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 104540959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).