1-[(3-fluoro-5-nitrophenyl)methyl]-5-oxopiperazine-2-carboxylic acid

C12H12FN3O5 — CID 107440023

IUPAC1-[(3-fluoro-5-nitrophenyl)methyl]-5-oxopiperazine-2-carboxylic acid
SMILESO=C1CN(Cc2cc(F)cc([N+](=O)[O-])c2)C(C(=O)O)CN1
InChIInChI=1S/C12H12FN3O5/c13-8-1-7(2-9(3-8)16(20)21)5-15-6-11(17)14-4-10(15)12(18)19/h1-3,10H,4-6H2,(H,14,17)(H,18,19)
InChIKeyXMMLTOGRCUURBL-UHFFFAOYSA-N
MW297.24 g/mol
LogP0.12
Rot. Bonds4

About 1-[(3-fluoro-5-nitrophenyl)methyl]-5-oxopiperazine-2-carboxylic acid

1-[(3-fluoro-5-nitrophenyl)methyl]-5-oxopiperazine-2-carboxylic acid (PubChem CID 107440023) has the molecular formula C12H12FN3O5 and a molecular weight of 297.24 g/mol. Its IUPAC name is 1-[(3-fluoro-5-nitrophenyl)methyl]-5-oxopiperazine-2-carboxylic acid.

Molecular Properties

Compound Name1-[(3-fluoro-5-nitrophenyl)methyl]-5-oxopiperazine-2-carboxylic acid
PubChem CID107440023
Molecular FormulaC12H12FN3O5
Molecular Weight297.24 g/mol
Exact Mass297.08
IUPAC Name1-[(3-fluoro-5-nitrophenyl)methyl]-5-oxopiperazine-2-carboxylic acid
SMILESO=C1CN(Cc2cc(F)cc([N+](=O)[O-])c2)C(C(=O)O)CN1
InChIInChI=1S/C12H12FN3O5/c13-8-1-7(2-9(3-8)16(20)21)5-15-6-11(17)14-4-10(15)12(18)19/h1-3,10H,4-6H2,(H,14,17)(H,18,19)
InChIKeyXMMLTOGRCUURBL-UHFFFAOYSA-N
XLogP0.12
TPSA112.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.24
LogP ≤ 50.12
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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Related Compounds

1-[(3-fluoro-5-nitrophenyl)methyl]pyrrolidine-2-carboxylic acid
CID 112648136
1-[(4-fluoro-2-methylphenyl)methyl]-5-oxopiperazine-2-carboxylic acid
CID 107440024
1-[(3-fluoro-5-nitrophenyl)methyl]-3-methylpiperidine-2-carboxylic acid
CID 107072256
1-[(2-methyl-3-nitrophenyl)methyl]-5-oxopiperazine-2-carboxylic acid
CID 107439741
1-[(3-fluoro-5-nitrophenyl)methyl]-6-oxopiperidine-3-carboxylic acid
CID 115980744
2-[4-[(3-fluoro-5-nitrophenyl)methyl]thiomorpholin-3-yl]acetic acid
CID 115980899
[1-[(3-fluoro-5-nitrophenyl)methyl]pyrrolidin-3-yl]methanol
CID 112649123
1-(4-nitro-1H-pyrrole-2-carbonyl)-5-oxopiperazine-2-carboxylic acid
CID 107432849
1-[(3-fluoro-5-nitrophenyl)methyl]-6-oxopyridine-3-carboxylic acid
CID 115980740
3-[1-[(3-fluoro-5-nitrophenyl)methyl]pyrrolidin-3-yl]propanoic acid
CID 115980913
1-[(3-fluoro-5-nitrophenyl)methyl]-3-methylpyrrolidine-3-carboxylic acid
CID 115980885
1-[2-(4-nitropyrazol-1-yl)acetyl]-5-oxopiperazine-2-carboxylic acid
CID 107432947

Frequently Asked Questions

What is the IUPAC name of 1-[(3-fluoro-5-nitrophenyl)methyl]-5-oxopiperazine-2-carboxylic acid?
The IUPAC name of 1-[(3-fluoro-5-nitrophenyl)methyl]-5-oxopiperazine-2-carboxylic acid (CID 107440023) is 1-[(3-fluoro-5-nitrophenyl)methyl]-5-oxopiperazine-2-carboxylic acid.
What is the SMILES notation for 1-[(3-fluoro-5-nitrophenyl)methyl]-5-oxopiperazine-2-carboxylic acid?
The canonical SMILES for 1-[(3-fluoro-5-nitrophenyl)methyl]-5-oxopiperazine-2-carboxylic acid is O=C1CN(Cc2cc(F)cc([N+](=O)[O-])c2)C(C(=O)O)CN1.
What is the InChIKey of 1-[(3-fluoro-5-nitrophenyl)methyl]-5-oxopiperazine-2-carboxylic acid?
The InChIKey is XMMLTOGRCUURBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FN3O5/c13-8-1-7(2-9(3-8)16(20)21)5-15-6-11(17)14-4-10(15)12(18)19/h1-3,10H,4-6H2,(H,14,17)(H,18,19).
What are the key properties of 1-[(3-fluoro-5-nitrophenyl)methyl]-5-oxopiperazine-2-carboxylic acid?
1-[(3-fluoro-5-nitrophenyl)methyl]-5-oxopiperazine-2-carboxylic acid has a molecular weight of 297.24 g/mol, XLogP of 0.12, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-fluoro-5-nitrophenyl)methyl]-5-oxopiperazine-2-carboxylic acid is sourced from PubChem (CID 107440023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).