3-amino-1-(3-fluoro-5-nitrobenzoyl)pyrrolidine-3-carboxylic acid

C12H12FN3O5 — CID 107323101

IUPAC3-amino-1-(3-fluoro-5-nitrobenzoyl)pyrrolidine-3-carboxylic acid
SMILESNC1(C(=O)O)CCN(C(=O)c2cc(F)cc([N+](=O)[O-])c2)C1
InChIInChI=1S/C12H12FN3O5/c13-8-3-7(4-9(5-8)16(20)21)10(17)15-2-1-12(14,6-15)11(18)19/h3-5H,1-2,6,14H2,(H,18,19)
InChIKeyQVIBCNPDRQDXLA-UHFFFAOYSA-N
MW297.24 g/mol
LogP0.36
Rot. Bonds3

About 3-amino-1-(3-fluoro-5-nitrobenzoyl)pyrrolidine-3-carboxylic acid

3-amino-1-(3-fluoro-5-nitrobenzoyl)pyrrolidine-3-carboxylic acid (PubChem CID 107323101) has the molecular formula C12H12FN3O5 and a molecular weight of 297.24 g/mol. Its IUPAC name is 3-amino-1-(3-fluoro-5-nitrobenzoyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name3-amino-1-(3-fluoro-5-nitrobenzoyl)pyrrolidine-3-carboxylic acid
PubChem CID107323101
Molecular FormulaC12H12FN3O5
Molecular Weight297.24 g/mol
Exact Mass297.08
IUPAC Name3-amino-1-(3-fluoro-5-nitrobenzoyl)pyrrolidine-3-carboxylic acid
SMILESNC1(C(=O)O)CCN(C(=O)c2cc(F)cc([N+](=O)[O-])c2)C1
InChIInChI=1S/C12H12FN3O5/c13-8-3-7(4-9(5-8)16(20)21)10(17)15-2-1-12(14,6-15)11(18)19/h3-5H,1-2,6,14H2,(H,18,19)
InChIKeyQVIBCNPDRQDXLA-UHFFFAOYSA-N
XLogP0.36
TPSA126.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.24
LogP ≤ 50.36
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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Frequently Asked Questions

What is the IUPAC name of 3-amino-1-(3-fluoro-5-nitrobenzoyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 3-amino-1-(3-fluoro-5-nitrobenzoyl)pyrrolidine-3-carboxylic acid (CID 107323101) is 3-amino-1-(3-fluoro-5-nitrobenzoyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 3-amino-1-(3-fluoro-5-nitrobenzoyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 3-amino-1-(3-fluoro-5-nitrobenzoyl)pyrrolidine-3-carboxylic acid is NC1(C(=O)O)CCN(C(=O)c2cc(F)cc([N+](=O)[O-])c2)C1.
What is the InChIKey of 3-amino-1-(3-fluoro-5-nitrobenzoyl)pyrrolidine-3-carboxylic acid?
The InChIKey is QVIBCNPDRQDXLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FN3O5/c13-8-3-7(4-9(5-8)16(20)21)10(17)15-2-1-12(14,6-15)11(18)19/h3-5H,1-2,6,14H2,(H,18,19).
What are the key properties of 3-amino-1-(3-fluoro-5-nitrobenzoyl)pyrrolidine-3-carboxylic acid?
3-amino-1-(3-fluoro-5-nitrobenzoyl)pyrrolidine-3-carboxylic acid has a molecular weight of 297.24 g/mol, XLogP of 0.36, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-(3-fluoro-5-nitrobenzoyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 107323101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).