1-[4-nitro-3-(pyrrolidine-1-carbonyl)phenyl]pyrrolidine-3-carboxylic acid

C16H19N3O5 — CID 122048607

IUPAC1-[4-nitro-3-(pyrrolidine-1-carbonyl)phenyl]pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CCN(c2ccc([N+](=O)[O-])c(C(=O)N3CCCC3)c2)C1
InChIInChI=1S/C16H19N3O5/c20-15(17-6-1-2-7-17)13-9-12(3-4-14(13)19(23)24)18-8-5-11(10-18)16(21)22/h3-4,9,11H,1-2,5-8,10H2,(H,21,22)
InChIKeyVLZOXJPVEGLDKQ-UHFFFAOYSA-N
MW333.34 g/mol
LogP1.74
Rot. Bonds4

About 1-[4-nitro-3-(pyrrolidine-1-carbonyl)phenyl]pyrrolidine-3-carboxylic acid

1-[4-nitro-3-(pyrrolidine-1-carbonyl)phenyl]pyrrolidine-3-carboxylic acid (PubChem CID 122048607) has the molecular formula C16H19N3O5 and a molecular weight of 333.34 g/mol. Its IUPAC name is 1-[4-nitro-3-(pyrrolidine-1-carbonyl)phenyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[4-nitro-3-(pyrrolidine-1-carbonyl)phenyl]pyrrolidine-3-carboxylic acid
PubChem CID122048607
Molecular FormulaC16H19N3O5
Molecular Weight333.34 g/mol
Exact Mass333.13
IUPAC Name1-[4-nitro-3-(pyrrolidine-1-carbonyl)phenyl]pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CCN(c2ccc([N+](=O)[O-])c(C(=O)N3CCCC3)c2)C1
InChIInChI=1S/C16H19N3O5/c20-15(17-6-1-2-7-17)13-9-12(3-4-14(13)19(23)24)18-8-5-11(10-18)16(21)22/h3-4,9,11H,1-2,5-8,10H2,(H,21,22)
InChIKeyVLZOXJPVEGLDKQ-UHFFFAOYSA-N
XLogP1.74
TPSA103.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.34
LogP ≤ 51.74
H-Bond Donors ≤ 51
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

5-(3-carbamoylpiperidin-1-yl)-2-nitrobenzoic acid
CID 43176699
4-[4-[4-nitro-3-(pyrrolidine-1-carbonyl)phenyl]piperazin-1-yl]benzamide
CID 133307626
[5-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-2-nitrophenyl]-pyrrolidin-1-ylmethanone
CID 87023526
(3R)-1-(3-methyl-4-nitrophenyl)piperidine-3-carboxylic acid
CID 26597625
1-(3-acetyl-4-nitrophenyl)piperidine-3-carboxamide
CID 104613470
1-(4-nitrophenyl)pyrrolidine-3-carboxylic acid
CID 63032721
[2-nitro-5-(4-pyridin-2-ylpiperazin-1-yl)phenyl]-pyrrolidin-1-ylmethanone
CID 52694230
[5-(2-benzylpyrrolidin-1-yl)-2-nitrophenyl]-pyrrolidin-1-ylmethanone
CID 133334064
azepan-1-yl-(5-hydroxy-2-nitrophenyl)methanone
CID 102740374
(5-methyl-2-nitrophenyl)-pyrrolidin-1-ylmethanone
CID 65463039
5-[3-(aminomethyl)pyrrolidin-1-yl]-2-nitrobenzoic acid
CID 62062751
(5-hydrazinyl-2-nitrophenyl)-pyrrolidin-1-ylmethanone
CID 62236403

Frequently Asked Questions

What is the IUPAC name of 1-[4-nitro-3-(pyrrolidine-1-carbonyl)phenyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[4-nitro-3-(pyrrolidine-1-carbonyl)phenyl]pyrrolidine-3-carboxylic acid (CID 122048607) is 1-[4-nitro-3-(pyrrolidine-1-carbonyl)phenyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[4-nitro-3-(pyrrolidine-1-carbonyl)phenyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[4-nitro-3-(pyrrolidine-1-carbonyl)phenyl]pyrrolidine-3-carboxylic acid is O=C(O)C1CCN(c2ccc([N+](=O)[O-])c(C(=O)N3CCCC3)c2)C1.
What is the InChIKey of 1-[4-nitro-3-(pyrrolidine-1-carbonyl)phenyl]pyrrolidine-3-carboxylic acid?
The InChIKey is VLZOXJPVEGLDKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O5/c20-15(17-6-1-2-7-17)13-9-12(3-4-14(13)19(23)24)18-8-5-11(10-18)16(21)22/h3-4,9,11H,1-2,5-8,10H2,(H,21,22).
What are the key properties of 1-[4-nitro-3-(pyrrolidine-1-carbonyl)phenyl]pyrrolidine-3-carboxylic acid?
1-[4-nitro-3-(pyrrolidine-1-carbonyl)phenyl]pyrrolidine-3-carboxylic acid has a molecular weight of 333.34 g/mol, XLogP of 1.74, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-nitro-3-(pyrrolidine-1-carbonyl)phenyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122048607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).