(3S,4R)-3-fluoro-4-[(5-nitro-1-benzofuran-7-yl)oxy]piperidine-1-carboxylic acid

C14H13FN2O6 — CID 66893557

IUPAC(3S,4R)-3-fluoro-4-[(5-nitro-1-benzofuran-7-yl)oxy]piperidine-1-carboxylic acid
SMILESO=C(O)N1CC[C@@H](Oc2cc([N+](=O)[O-])cc3ccoc23)[C@@H](F)C1
InChIInChI=1S/C14H13FN2O6/c15-10-7-16(14(18)19)3-1-11(10)23-12-6-9(17(20)21)5-8-2-4-22-13(8)12/h2,4-6,10-11H,1,3,7H2,(H,18,19)/t10-,11+/m0/s1
InChIKeyOIXZIQMGINBJRH-WDEREUQCSA-N
MW324.26 g/mol
LogP2.81
Rot. Bonds3

About (3S,4R)-3-fluoro-4-[(5-nitro-1-benzofuran-7-yl)oxy]piperidine-1-carboxylic acid

(3S,4R)-3-fluoro-4-[(5-nitro-1-benzofuran-7-yl)oxy]piperidine-1-carboxylic acid (PubChem CID 66893557) has the molecular formula C14H13FN2O6 and a molecular weight of 324.26 g/mol. Its IUPAC name is (3S,4R)-3-fluoro-4-[(5-nitro-1-benzofuran-7-yl)oxy]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name(3S,4R)-3-fluoro-4-[(5-nitro-1-benzofuran-7-yl)oxy]piperidine-1-carboxylic acid
PubChem CID66893557
Molecular FormulaC14H13FN2O6
Molecular Weight324.26 g/mol
Exact Mass324.08
IUPAC Name(3S,4R)-3-fluoro-4-[(5-nitro-1-benzofuran-7-yl)oxy]piperidine-1-carboxylic acid
SMILESO=C(O)N1CC[C@@H](Oc2cc([N+](=O)[O-])cc3ccoc23)[C@@H](F)C1
InChIInChI=1S/C14H13FN2O6/c15-10-7-16(14(18)19)3-1-11(10)23-12-6-9(17(20)21)5-8-2-4-22-13(8)12/h2,4-6,10-11H,1,3,7H2,(H,18,19)/t10-,11+/m0/s1
InChIKeyOIXZIQMGINBJRH-WDEREUQCSA-N
XLogP2.81
TPSA106.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.26
LogP ≤ 52.81
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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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-3-fluoro-4-[(5-nitro-1-benzofuran-7-yl)oxy]piperidine-1-carboxylic acid?
The IUPAC name of (3S,4R)-3-fluoro-4-[(5-nitro-1-benzofuran-7-yl)oxy]piperidine-1-carboxylic acid (CID 66893557) is (3S,4R)-3-fluoro-4-[(5-nitro-1-benzofuran-7-yl)oxy]piperidine-1-carboxylic acid.
What is the SMILES notation for (3S,4R)-3-fluoro-4-[(5-nitro-1-benzofuran-7-yl)oxy]piperidine-1-carboxylic acid?
The canonical SMILES for (3S,4R)-3-fluoro-4-[(5-nitro-1-benzofuran-7-yl)oxy]piperidine-1-carboxylic acid is O=C(O)N1CC[C@@H](Oc2cc([N+](=O)[O-])cc3ccoc23)[C@@H](F)C1.
What is the InChIKey of (3S,4R)-3-fluoro-4-[(5-nitro-1-benzofuran-7-yl)oxy]piperidine-1-carboxylic acid?
The InChIKey is OIXZIQMGINBJRH-WDEREUQCSA-N. The full InChI is InChI=1S/C14H13FN2O6/c15-10-7-16(14(18)19)3-1-11(10)23-12-6-9(17(20)21)5-8-2-4-22-13(8)12/h2,4-6,10-11H,1,3,7H2,(H,18,19)/t10-,11+/m0/s1.
What are the key properties of (3S,4R)-3-fluoro-4-[(5-nitro-1-benzofuran-7-yl)oxy]piperidine-1-carboxylic acid?
(3S,4R)-3-fluoro-4-[(5-nitro-1-benzofuran-7-yl)oxy]piperidine-1-carboxylic acid has a molecular weight of 324.26 g/mol, XLogP of 2.81, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-3-fluoro-4-[(5-nitro-1-benzofuran-7-yl)oxy]piperidine-1-carboxylic acid is sourced from PubChem (CID 66893557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).