4-(5,6-difluoro-3-nitro-2-pyridinyl)piperidine-1-carboxylic acid

C11H11F2N3O4 — CID 67135803

IUPAC4-(5,6-difluoro-3-nitro-2-pyridinyl)piperidine-1-carboxylic acid
SMILESO=C(O)N1CCC(c2nc(F)c(F)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C11H11F2N3O4/c12-7-5-8(16(19)20)9(14-10(7)13)6-1-3-15(4-2-6)11(17)18/h5-6H,1-4H2,(H,17,18)
InChIKeyBUOIGBTYXXQIAA-UHFFFAOYSA-N
MW287.22 g/mol
LogP2.13
Rot. Bonds2

About 4-(5,6-difluoro-3-nitro-2-pyridinyl)piperidine-1-carboxylic acid

4-(5,6-difluoro-3-nitro-2-pyridinyl)piperidine-1-carboxylic acid (PubChem CID 67135803) has the molecular formula C11H11F2N3O4 and a molecular weight of 287.22 g/mol. Its IUPAC name is 4-(5,6-difluoro-3-nitro-2-pyridinyl)piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-(5,6-difluoro-3-nitro-2-pyridinyl)piperidine-1-carboxylic acid
PubChem CID67135803
Molecular FormulaC11H11F2N3O4
Molecular Weight287.22 g/mol
Exact Mass287.07
IUPAC Name4-(5,6-difluoro-3-nitro-2-pyridinyl)piperidine-1-carboxylic acid
SMILESO=C(O)N1CCC(c2nc(F)c(F)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C11H11F2N3O4/c12-7-5-8(16(19)20)9(14-10(7)13)6-1-3-15(4-2-6)11(17)18/h5-6H,1-4H2,(H,17,18)
InChIKeyBUOIGBTYXXQIAA-UHFFFAOYSA-N
XLogP2.13
TPSA96.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.22
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[6-chloro-3-nitro-5-(trifluoromethyl)-2-pyridinyl]piperidine-1-carboxylic acid
CID 154170609
4-(3-fluoropyrazin-2-yl)piperidine-1-carboxylic acid
CID 66986290
4-[(3-fluoro-4-nitrophenyl)methylidene]piperidine-1-carboxylic acid
CID 67190864
(3S)-3-(5-bromo-4-fluoro-2-nitroanilino)pyrrolidine-1-carboxylic acid
CID 155341692
4-(4-amino-2,6-difluorophenyl)piperidine-1-carboxylic acid
CID 18359197
4-[[3-fluoro-4-(2-methoxy-2-oxoethoxy)-5-nitrophenyl]methyl]piperidine-1-carboxylic acid
CID 22326668
(4,5-difluoro-2-nitrophenyl)-(3-hydroxypyrrolidin-1-yl)methanone
CID 62916950
4-[[2-fluoro-4-(2-methoxy-2-oxoethoxy)-5-nitrophenyl]methyl]piperidine-1-carboxylic acid
CID 22326645
(3-bromopyrrolidin-1-yl)-(4,5-difluoro-2-nitrophenyl)methanone
CID 80677792
4-(4-ethoxycarbonyl-2-nitrophenyl)piperidine-1-carboxylic acid
CID 123545705
4-[(5-bromo-3-nitro-2-pyridinyl)amino]piperidine-1-carboxylic acid
CID 68730858
(2,5-difluoro-4-nitrophenyl)-(3,4-dimethylpiperidin-1-yl)methanone
CID 115874347

Frequently Asked Questions

What is the IUPAC name of 4-(5,6-difluoro-3-nitro-2-pyridinyl)piperidine-1-carboxylic acid?
The IUPAC name of 4-(5,6-difluoro-3-nitro-2-pyridinyl)piperidine-1-carboxylic acid (CID 67135803) is 4-(5,6-difluoro-3-nitro-2-pyridinyl)piperidine-1-carboxylic acid.
What is the SMILES notation for 4-(5,6-difluoro-3-nitro-2-pyridinyl)piperidine-1-carboxylic acid?
The canonical SMILES for 4-(5,6-difluoro-3-nitro-2-pyridinyl)piperidine-1-carboxylic acid is O=C(O)N1CCC(c2nc(F)c(F)cc2[N+](=O)[O-])CC1.
What is the InChIKey of 4-(5,6-difluoro-3-nitro-2-pyridinyl)piperidine-1-carboxylic acid?
The InChIKey is BUOIGBTYXXQIAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F2N3O4/c12-7-5-8(16(19)20)9(14-10(7)13)6-1-3-15(4-2-6)11(17)18/h5-6H,1-4H2,(H,17,18).
What are the key properties of 4-(5,6-difluoro-3-nitro-2-pyridinyl)piperidine-1-carboxylic acid?
4-(5,6-difluoro-3-nitro-2-pyridinyl)piperidine-1-carboxylic acid has a molecular weight of 287.22 g/mol, XLogP of 2.13, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5,6-difluoro-3-nitro-2-pyridinyl)piperidine-1-carboxylic acid is sourced from PubChem (CID 67135803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).