2-[4-[(2-fluoro-3-nitrophenyl)methyl]piperazin-1-yl]acetic acid

C13H16FN3O4 — CID 107350091

IUPAC2-[4-[(2-fluoro-3-nitrophenyl)methyl]piperazin-1-yl]acetic acid
SMILESO=C(O)CN1CCN(Cc2cccc([N+](=O)[O-])c2F)CC1
InChIInChI=1S/C13H16FN3O4/c14-13-10(2-1-3-11(13)17(20)21)8-15-4-6-16(7-5-15)9-12(18)19/h1-3H,4-9H2,(H,18,19)
InChIKeyABQPBZQJWLMUQT-UHFFFAOYSA-N
MW297.29 g/mol
LogP0.94
Rot. Bonds5

About 2-[4-[(2-fluoro-3-nitrophenyl)methyl]piperazin-1-yl]acetic acid

2-[4-[(2-fluoro-3-nitrophenyl)methyl]piperazin-1-yl]acetic acid (PubChem CID 107350091) has the molecular formula C13H16FN3O4 and a molecular weight of 297.29 g/mol. Its IUPAC name is 2-[4-[(2-fluoro-3-nitrophenyl)methyl]piperazin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[(2-fluoro-3-nitrophenyl)methyl]piperazin-1-yl]acetic acid
PubChem CID107350091
Molecular FormulaC13H16FN3O4
Molecular Weight297.29 g/mol
Exact Mass297.11
IUPAC Name2-[4-[(2-fluoro-3-nitrophenyl)methyl]piperazin-1-yl]acetic acid
SMILESO=C(O)CN1CCN(Cc2cccc([N+](=O)[O-])c2F)CC1
InChIInChI=1S/C13H16FN3O4/c14-13-10(2-1-3-11(13)17(20)21)8-15-4-6-16(7-5-15)9-12(18)19/h1-3H,4-9H2,(H,18,19)
InChIKeyABQPBZQJWLMUQT-UHFFFAOYSA-N
XLogP0.94
TPSA86.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.29
LogP ≤ 50.94
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

2-[4-[(2-nitrophenyl)methyl]-1,4-diazepan-1-yl]acetic acid
CID 62822748
1-[(2-fluoro-3-nitrophenyl)methyl]piperidine-4-carboxamide
CID 107348066
(3S,4R)-1-[(2-fluoro-3-nitrophenyl)methyl]pyrrolidine-3,4-diol
CID 107350606
2-[4-[(4-bromo-2-nitrophenyl)methyl]piperazin-1-yl]acetic acid
CID 114382038
1-[(2-fluoro-3-nitrophenyl)methyl]-3-methylpyrrolidine-3-carboxylic acid
CID 107350125
3-(2-fluoro-3-nitrophenyl)propanoic acid
CID 107350213
2-[(2-fluoro-3-nitrophenyl)methylamino]acetic acid
CID 107350087
1-[(2-fluoro-3-nitrophenyl)methyl]pyrazole-3-carboxylic acid
CID 107349890
1-[(2-fluoro-3-nitrophenyl)methyl]-2-methylpyrrolidine-2-carboxylic acid
CID 107350130
2-[1-[(2-fluoro-3-nitrophenyl)methyl]pyrrolidin-3-yl]ethanol
CID 107348429
1-[(2-fluoro-3-nitrophenyl)methyl]-3-methylpiperidin-3-ol
CID 107348421
N-[1-[(2-fluoro-3-nitrophenyl)methyl]pyrrolidin-3-yl]acetamide
CID 107348405

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2-fluoro-3-nitrophenyl)methyl]piperazin-1-yl]acetic acid?
The IUPAC name of 2-[4-[(2-fluoro-3-nitrophenyl)methyl]piperazin-1-yl]acetic acid (CID 107350091) is 2-[4-[(2-fluoro-3-nitrophenyl)methyl]piperazin-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[(2-fluoro-3-nitrophenyl)methyl]piperazin-1-yl]acetic acid?
The canonical SMILES for 2-[4-[(2-fluoro-3-nitrophenyl)methyl]piperazin-1-yl]acetic acid is O=C(O)CN1CCN(Cc2cccc([N+](=O)[O-])c2F)CC1.
What is the InChIKey of 2-[4-[(2-fluoro-3-nitrophenyl)methyl]piperazin-1-yl]acetic acid?
The InChIKey is ABQPBZQJWLMUQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FN3O4/c14-13-10(2-1-3-11(13)17(20)21)8-15-4-6-16(7-5-15)9-12(18)19/h1-3H,4-9H2,(H,18,19).
What are the key properties of 2-[4-[(2-fluoro-3-nitrophenyl)methyl]piperazin-1-yl]acetic acid?
2-[4-[(2-fluoro-3-nitrophenyl)methyl]piperazin-1-yl]acetic acid has a molecular weight of 297.29 g/mol, XLogP of 0.94, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2-fluoro-3-nitrophenyl)methyl]piperazin-1-yl]acetic acid is sourced from PubChem (CID 107350091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).