(3S)-1-(3-nitro-4-pyrrolidin-1-ylphenyl)-5-oxopyrrolidine-3-carboxylic acid

C15H17N3O5 — CID 25470839

IUPAC(3S)-1-(3-nitro-4-pyrrolidin-1-ylphenyl)-5-oxopyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@H]1CC(=O)N(c2ccc(N3CCCC3)c([N+](=O)[O-])c2)C1
InChIInChI=1S/C15H17N3O5/c19-14-7-10(15(20)21)9-17(14)11-3-4-12(13(8-11)18(22)23)16-5-1-2-6-16/h3-4,8,10H,1-2,5-7,9H2,(H,20,21)/t10-/m0/s1
InChIKeyIHOMIOLKZPOBBF-JTQLQIEISA-N
MW319.32 g/mol
LogP1.63
Rot. Bonds4

About (3S)-1-(3-nitro-4-pyrrolidin-1-ylphenyl)-5-oxopyrrolidine-3-carboxylic acid

(3S)-1-(3-nitro-4-pyrrolidin-1-ylphenyl)-5-oxopyrrolidine-3-carboxylic acid (PubChem CID 25470839) has the molecular formula C15H17N3O5 and a molecular weight of 319.32 g/mol. Its IUPAC name is (3S)-1-(3-nitro-4-pyrrolidin-1-ylphenyl)-5-oxopyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-(3-nitro-4-pyrrolidin-1-ylphenyl)-5-oxopyrrolidine-3-carboxylic acid
PubChem CID25470839
Molecular FormulaC15H17N3O5
Molecular Weight319.32 g/mol
Exact Mass319.12
IUPAC Name(3S)-1-(3-nitro-4-pyrrolidin-1-ylphenyl)-5-oxopyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@H]1CC(=O)N(c2ccc(N3CCCC3)c([N+](=O)[O-])c2)C1
InChIInChI=1S/C15H17N3O5/c19-14-7-10(15(20)21)9-17(14)11-3-4-12(13(8-11)18(22)23)16-5-1-2-6-16/h3-4,8,10H,1-2,5-7,9H2,(H,20,21)/t10-/m0/s1
InChIKeyIHOMIOLKZPOBBF-JTQLQIEISA-N
XLogP1.63
TPSA103.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.32
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', '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-(4-hydroxy-3-nitrophenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 168691750
1-(3-bromo-4-nitrophenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 168691717
(3R)-1-(4-nitrophenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 7144527
(3R)-1-(4-methyl-3-nitrophenyl)-5-oxopyrrolidine-3-carboxamide
CID 94076167
1-(4-fluoro-3-nitrophenyl)-5-oxopyrrolidine-3-carboxamide
CID 168697806
1-(2,3-dihydro-1H-inden-5-yl)-4-[4-(2-nitrophenyl)piperazine-1-carbonyl]pyrrolidin-2-one
CID 46597619
2,5-dimethyl-1-(3-nitro-4-pyrrolidin-1-ylphenyl)pyrrole
CID 5013770
(3S)-1-[4-[(4-fluoro-3-nitrophenyl)sulfamoyl]phenyl]-5-oxopyrrolidine-3-carboxylic acid
CID 39324428
methyl 1-(4-hydroxy-3-nitrophenyl)-5-oxopyrrolidine-3-carboxylate
CID 168694693
1-(2,5-dimethyl-4-nitrophenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 103144824
4-(6-chloro-3,4-dihydro-2H-quinoline-1-carbonyl)-1-(4-fluoro-3-nitrophenyl)pyrrolidin-2-one
CID 166199165
1-(2-carboxy-5-nitrophenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 168691696

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(3-nitro-4-pyrrolidin-1-ylphenyl)-5-oxopyrrolidine-3-carboxylic acid?
The IUPAC name of (3S)-1-(3-nitro-4-pyrrolidin-1-ylphenyl)-5-oxopyrrolidine-3-carboxylic acid (CID 25470839) is (3S)-1-(3-nitro-4-pyrrolidin-1-ylphenyl)-5-oxopyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S)-1-(3-nitro-4-pyrrolidin-1-ylphenyl)-5-oxopyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S)-1-(3-nitro-4-pyrrolidin-1-ylphenyl)-5-oxopyrrolidine-3-carboxylic acid is O=C(O)[C@H]1CC(=O)N(c2ccc(N3CCCC3)c([N+](=O)[O-])c2)C1.
What is the InChIKey of (3S)-1-(3-nitro-4-pyrrolidin-1-ylphenyl)-5-oxopyrrolidine-3-carboxylic acid?
The InChIKey is IHOMIOLKZPOBBF-JTQLQIEISA-N. The full InChI is InChI=1S/C15H17N3O5/c19-14-7-10(15(20)21)9-17(14)11-3-4-12(13(8-11)18(22)23)16-5-1-2-6-16/h3-4,8,10H,1-2,5-7,9H2,(H,20,21)/t10-/m0/s1.
What are the key properties of (3S)-1-(3-nitro-4-pyrrolidin-1-ylphenyl)-5-oxopyrrolidine-3-carboxylic acid?
(3S)-1-(3-nitro-4-pyrrolidin-1-ylphenyl)-5-oxopyrrolidine-3-carboxylic acid has a molecular weight of 319.32 g/mol, XLogP of 1.63, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(3-nitro-4-pyrrolidin-1-ylphenyl)-5-oxopyrrolidine-3-carboxylic acid is sourced from PubChem (CID 25470839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).