1-[(3R)-1-(4-nitrophenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-4-carboxylic acid

C16H17N3O6 — CID 27518764

IUPAC1-[(3R)-1-(4-nitrophenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN([C@@H]2CC(=O)N(c3ccc([N+](=O)[O-])cc3)C2=O)CC1
InChIInChI=1S/C16H17N3O6/c20-14-9-13(17-7-5-10(6-8-17)16(22)23)15(21)18(14)11-1-3-12(4-2-11)19(24)25/h1-4,10,13H,5-9H2,(H,22,23)/t13-/m1/s1
InChIKeyRGLSRKLIOJDDCB-CYBMUJFWSA-N
MW347.33 g/mol
LogP1.02
Rot. Bonds4

About 1-[(3R)-1-(4-nitrophenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-4-carboxylic acid

1-[(3R)-1-(4-nitrophenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-4-carboxylic acid (PubChem CID 27518764) has the molecular formula C16H17N3O6 and a molecular weight of 347.33 g/mol. Its IUPAC name is 1-[(3R)-1-(4-nitrophenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[(3R)-1-(4-nitrophenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-4-carboxylic acid
PubChem CID27518764
Molecular FormulaC16H17N3O6
Molecular Weight347.33 g/mol
Exact Mass347.11
IUPAC Name1-[(3R)-1-(4-nitrophenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN([C@@H]2CC(=O)N(c3ccc([N+](=O)[O-])cc3)C2=O)CC1
InChIInChI=1S/C16H17N3O6/c20-14-9-13(17-7-5-10(6-8-17)16(22)23)15(21)18(14)11-1-3-12(4-2-11)19(24)25/h1-4,10,13H,5-9H2,(H,22,23)/t13-/m1/s1
InChIKeyRGLSRKLIOJDDCB-CYBMUJFWSA-N
XLogP1.02
TPSA121.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.33
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(3R)-1-(4-nitrophenyl)-3-piperidin-1-ylpyrrolidine-2,5-dione
CID 7310610
1-[(3R)-1-(4-carboxyphenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-4-carboxylic acid
CID 871176
1-[1-(2-methyl-5-nitrophenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-4-carboxylic acid
CID 16961379
1-[1-(4-ethylphenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-4-carboxylic acid;hydrochloride
CID 163326031
1-[1-(3,4-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-4-carboxylic acid
CID 5184417
(3R)-3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-1-(4-nitrophenyl)pyrrolidine-2,5-dione
CID 41474906
1-[(3R)-1-(3,5-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-4-carboxylic acid
CID 41281887
(3S)-1-(3,5-dichlorophenyl)-3-[4-(4-nitrophenyl)piperazin-1-yl]pyrrolidine-2,5-dione
CID 7083208
3-[4-(benzenesulfonyl)piperazin-1-yl]-1-(4-nitrophenyl)pyrrolidine-2,5-dione
CID 6610561
1-[(3S)-1-(3-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-4-carboxylic acid
CID 2059465
1-[1-(3-bromophenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-4-carboxylic acid
CID 2858496
1-[(3R)-1-(3-bromophenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-4-carboxylic acid
CID 1041753

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-1-(4-nitrophenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[(3R)-1-(4-nitrophenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-4-carboxylic acid (CID 27518764) is 1-[(3R)-1-(4-nitrophenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[(3R)-1-(4-nitrophenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[(3R)-1-(4-nitrophenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-4-carboxylic acid is O=C(O)C1CCN([C@@H]2CC(=O)N(c3ccc([N+](=O)[O-])cc3)C2=O)CC1.
What is the InChIKey of 1-[(3R)-1-(4-nitrophenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-4-carboxylic acid?
The InChIKey is RGLSRKLIOJDDCB-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H17N3O6/c20-14-9-13(17-7-5-10(6-8-17)16(22)23)15(21)18(14)11-1-3-12(4-2-11)19(24)25/h1-4,10,13H,5-9H2,(H,22,23)/t13-/m1/s1.
What are the key properties of 1-[(3R)-1-(4-nitrophenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-4-carboxylic acid?
1-[(3R)-1-(4-nitrophenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-4-carboxylic acid has a molecular weight of 347.33 g/mol, XLogP of 1.02, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-1-(4-nitrophenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-4-carboxylic acid is sourced from PubChem (CID 27518764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).