1-[5-[4-(2-carboxy-2-oxoethyl)phenoxy]-2-nitrophenyl]piperidine-4-carboxylic acid

C21H20N2O8 — CID 141094694

IUPAC1-[5-[4-(2-carboxy-2-oxoethyl)phenoxy]-2-nitrophenyl]piperidine-4-carboxylic acid
SMILESO=C(O)C(=O)Cc1ccc(Oc2ccc([N+](=O)[O-])c(N3CCC(C(=O)O)CC3)c2)cc1
InChIInChI=1S/C21H20N2O8/c24-19(21(27)28)11-13-1-3-15(4-2-13)31-16-5-6-17(23(29)30)18(12-16)22-9-7-14(8-10-22)20(25)26/h1-6,12,14H,7-11H2,(H,25,26)(H,27,28)
InChIKeyYXIPEURVYVKHSO-UHFFFAOYSA-N
MW428.40 g/mol
LogP2.88
Rot. Bonds8

About 1-[5-[4-(2-carboxy-2-oxoethyl)phenoxy]-2-nitrophenyl]piperidine-4-carboxylic acid

1-[5-[4-(2-carboxy-2-oxoethyl)phenoxy]-2-nitrophenyl]piperidine-4-carboxylic acid (PubChem CID 141094694) has the molecular formula C21H20N2O8 and a molecular weight of 428.40 g/mol. Its IUPAC name is 1-[5-[4-(2-carboxy-2-oxoethyl)phenoxy]-2-nitrophenyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[5-[4-(2-carboxy-2-oxoethyl)phenoxy]-2-nitrophenyl]piperidine-4-carboxylic acid
PubChem CID141094694
Molecular FormulaC21H20N2O8
Molecular Weight428.40 g/mol
Exact Mass428.12
IUPAC Name1-[5-[4-(2-carboxy-2-oxoethyl)phenoxy]-2-nitrophenyl]piperidine-4-carboxylic acid
SMILESO=C(O)C(=O)Cc1ccc(Oc2ccc([N+](=O)[O-])c(N3CCC(C(=O)O)CC3)c2)cc1
InChIInChI=1S/C21H20N2O8/c24-19(21(27)28)11-13-1-3-15(4-2-13)31-16-5-6-17(23(29)30)18(12-16)22-9-7-14(8-10-22)20(25)26/h1-6,12,14H,7-11H2,(H,25,26)(H,27,28)
InChIKeyYXIPEURVYVKHSO-UHFFFAOYSA-N
XLogP2.88
TPSA147.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.40
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-(5-amino-2-nitrophenyl)piperidine-4-carboxylic acid
CID 120963881
1-[4-[3-[4-(methoxymethyl)piperidin-1-yl]-4-nitrophenoxy]phenyl]ethanone
CID 10362590
methyl 1-(5-methoxy-2-nitrophenyl)pyrrolidine-3-carboxylate
CID 79033589
1-[4-[4-nitro-3-(4-propylpiperidin-1-yl)phenoxy]phenyl]hexan-1-one
CID 10003258
1-(4-chloro-2-nitrophenyl)piperidine-4-carboxylic acid
CID 19624576
1-(2-nitro-4-phenoxyphenyl)pyrrolidine
CID 168515577
1-(5-chloro-2-nitrophenyl)piperidine-4-carboxamide
CID 3890485
1-[(5-fluoro-2-nitrophenyl)methyl]piperidine-4-carboxylic acid;hydrochloride
CID 119906828
1-[(4-phenoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 3912866
methyl (3S)-1-[5-(hydroxymethyl)-2-nitrophenyl]piperidine-3-carboxylate
CID 133438070
[3-(4-ethenylpiperidin-1-yl)-4-nitrophenyl]methanol
CID 133437724
3-(4-ethylazepan-1-yl)-4-nitrobenzoic acid
CID 82768863

Frequently Asked Questions

What is the IUPAC name of 1-[5-[4-(2-carboxy-2-oxoethyl)phenoxy]-2-nitrophenyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[5-[4-(2-carboxy-2-oxoethyl)phenoxy]-2-nitrophenyl]piperidine-4-carboxylic acid (CID 141094694) is 1-[5-[4-(2-carboxy-2-oxoethyl)phenoxy]-2-nitrophenyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[5-[4-(2-carboxy-2-oxoethyl)phenoxy]-2-nitrophenyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[5-[4-(2-carboxy-2-oxoethyl)phenoxy]-2-nitrophenyl]piperidine-4-carboxylic acid is O=C(O)C(=O)Cc1ccc(Oc2ccc([N+](=O)[O-])c(N3CCC(C(=O)O)CC3)c2)cc1.
What is the InChIKey of 1-[5-[4-(2-carboxy-2-oxoethyl)phenoxy]-2-nitrophenyl]piperidine-4-carboxylic acid?
The InChIKey is YXIPEURVYVKHSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O8/c24-19(21(27)28)11-13-1-3-15(4-2-13)31-16-5-6-17(23(29)30)18(12-16)22-9-7-14(8-10-22)20(25)26/h1-6,12,14H,7-11H2,(H,25,26)(H,27,28).
What are the key properties of 1-[5-[4-(2-carboxy-2-oxoethyl)phenoxy]-2-nitrophenyl]piperidine-4-carboxylic acid?
1-[5-[4-(2-carboxy-2-oxoethyl)phenoxy]-2-nitrophenyl]piperidine-4-carboxylic acid has a molecular weight of 428.40 g/mol, XLogP of 2.88, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[4-(2-carboxy-2-oxoethyl)phenoxy]-2-nitrophenyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 141094694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).