(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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Related Compounds

(3R,4R)-4-(2-cyclopropyloxy-5-methoxycarbonyl-4-nitrophenoxy)-3-fluoropiperidine-1-carboxylic acid
CID 170164257
[1-(5-nitro-1-benzofuran-7-yl)piperidin-4-yl]carbamic acid
CID 66892145
(3S,4R)-4-[(3-carbamoyl-6-chloro-2-pyridinyl)oxy]-3-fluoropiperidine-1-carboxylic acid
CID 118665612
7-bromo-5-nitro-1-benzofuran
CID 22144877
3-fluoro-4-[2-(7-pyridin-3-ylimidazo[1,2-a]pyridin-3-yl)quinolin-8-yl]oxypiperidine-1-carboxylic acid
CID 66782036
benzyl (3S,4R)-3-fluoro-4-(4-nitrobenzoyl)oxypiperidine-1-carboxylate
CID 129278094
(3R,4S)-4-[tert-butyl(diphenyl)silyl]oxy-3-fluoropiperidine-1-carboxylic acid
CID 175815286
(3S,4R)-4-[2-carbamoyl-4-(1-methylimidazol-4-yl)phenoxy]-3-fluoropiperidine-1-carboxylic acid
CID 118167851
(3S)-3-[(2-fluoro-4-nitrophenyl)carbamoyl]pyrrolidine-1-carboxylic acid
CID 174219788
(3S,4S)-3-fluoro-4-[5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxypiperidine-1-carboxylic acid
CID 71226914
4-amino-3-fluoropiperidine-1-carboxylic acid
CID 66782220
[3-(6-methoxypyrazin-2-yl)oxypyrrolidin-1-yl]-(4-nitrophenyl)methanone
CID 90637365

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).