(2R)-1-[6-(4-fluorophenyl)-5-nitro-2-pyridinyl]pyrrolidine-2-carboxylic acid

C16H14FN3O4 — CID 122051682

IUPAC(2R)-1-[6-(4-fluorophenyl)-5-nitro-2-pyridinyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@H]1CCCN1c1ccc([N+](=O)[O-])c(-c2ccc(F)cc2)n1
InChIInChI=1S/C16H14FN3O4/c17-11-5-3-10(4-6-11)15-12(20(23)24)7-8-14(18-15)19-9-1-2-13(19)16(21)22/h3-8,13H,1-2,9H2,(H,21,22)/t13-/m1/s1
InChIKeyKWSZTQWQYQPYDW-CYBMUJFWSA-N
MW331.30 g/mol
LogP2.85
Rot. Bonds4

About (2R)-1-[6-(4-fluorophenyl)-5-nitro-2-pyridinyl]pyrrolidine-2-carboxylic acid

(2R)-1-[6-(4-fluorophenyl)-5-nitro-2-pyridinyl]pyrrolidine-2-carboxylic acid (PubChem CID 122051682) has the molecular formula C16H14FN3O4 and a molecular weight of 331.30 g/mol. Its IUPAC name is (2R)-1-[6-(4-fluorophenyl)-5-nitro-2-pyridinyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2R)-1-[6-(4-fluorophenyl)-5-nitro-2-pyridinyl]pyrrolidine-2-carboxylic acid
PubChem CID122051682
Molecular FormulaC16H14FN3O4
Molecular Weight331.30 g/mol
Exact Mass331.10
IUPAC Name(2R)-1-[6-(4-fluorophenyl)-5-nitro-2-pyridinyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@H]1CCCN1c1ccc([N+](=O)[O-])c(-c2ccc(F)cc2)n1
InChIInChI=1S/C16H14FN3O4/c17-11-5-3-10(4-6-11)15-12(20(23)24)7-8-14(18-15)19-9-1-2-13(19)16(21)22/h3-8,13H,1-2,9H2,(H,21,22)/t13-/m1/s1
InChIKeyKWSZTQWQYQPYDW-CYBMUJFWSA-N
XLogP2.85
TPSA96.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.30
LogP ≤ 52.85
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

1-(6-amino-5-nitro-2-pyridinyl)azepane-2-carboxylic acid
CID 79828132
1-[6-(4-fluorophenyl)-5-nitro-2-pyridinyl]-5-methylpiperidine-3-carboxylic acid
CID 122106489
1-[6-[(1-carboxy-2-methylpropyl)amino]-5-nitro-2-pyridinyl]pyrrolidine-2-carboxylic acid
CID 3801188
(2R)-1-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]pyrrolidine-2-carboxylic acid
CID 120965088
1-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]pyrrolidine-2-carboxylic acid
CID 122058968
(2S)-1-(4-methyl-5-nitro-2-pyridinyl)pyrrolidine-2-carboxylic acid
CID 120964915
1-(5-chloro-2-nitrophenyl)pyrrolidine-2-carboxylic acid
CID 113315902
1-(3-nitro-4-pyridinyl)pyrrolidine-2-carboxylic acid
CID 43114072
1-(2-chloro-5-nitropyrimidin-4-yl)pyrrolidine-2-carboxylic acid
CID 123766281
1-(3-nitro-4-pyridinyl)piperidine-2-carboxylic acid
CID 43114074
1-[(5-fluoro-2-nitrophenyl)methyl]piperidine-2-carboxylic acid
CID 43443753
1-methyl-4-(5-nitro-6-phenyl-2-pyridinyl)piperazine
CID 133407191

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[6-(4-fluorophenyl)-5-nitro-2-pyridinyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2R)-1-[6-(4-fluorophenyl)-5-nitro-2-pyridinyl]pyrrolidine-2-carboxylic acid (CID 122051682) is (2R)-1-[6-(4-fluorophenyl)-5-nitro-2-pyridinyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2R)-1-[6-(4-fluorophenyl)-5-nitro-2-pyridinyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2R)-1-[6-(4-fluorophenyl)-5-nitro-2-pyridinyl]pyrrolidine-2-carboxylic acid is O=C(O)[C@H]1CCCN1c1ccc([N+](=O)[O-])c(-c2ccc(F)cc2)n1.
What is the InChIKey of (2R)-1-[6-(4-fluorophenyl)-5-nitro-2-pyridinyl]pyrrolidine-2-carboxylic acid?
The InChIKey is KWSZTQWQYQPYDW-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H14FN3O4/c17-11-5-3-10(4-6-11)15-12(20(23)24)7-8-14(18-15)19-9-1-2-13(19)16(21)22/h3-8,13H,1-2,9H2,(H,21,22)/t13-/m1/s1.
What are the key properties of (2R)-1-[6-(4-fluorophenyl)-5-nitro-2-pyridinyl]pyrrolidine-2-carboxylic acid?
(2R)-1-[6-(4-fluorophenyl)-5-nitro-2-pyridinyl]pyrrolidine-2-carboxylic acid has a molecular weight of 331.30 g/mol, XLogP of 2.85, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[6-(4-fluorophenyl)-5-nitro-2-pyridinyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 122051682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).