(3S,4R)-4-[(3-carbamoyl-6-chloro-2-pyridinyl)oxy]-3-fluoropiperidine-1-carboxylic acid

C12H13ClFN3O4 — CID 118665612

IUPAC(3S,4R)-4-[(3-carbamoyl-6-chloro-2-pyridinyl)oxy]-3-fluoropiperidine-1-carboxylic acid
SMILESNC(=O)c1ccc(Cl)nc1O[C@@H]1CCN(C(=O)O)C[C@@H]1F
InChIInChI=1S/C12H13ClFN3O4/c13-9-2-1-6(10(15)18)11(16-9)21-8-3-4-17(12(19)20)5-7(8)14/h1-2,7-8H,3-5H2,(H2,15,18)(H,19,20)/t7-,8+/m0/s1
InChIKeyBNHXKGOLVVBXEU-JGVFFNPUSA-N
MW317.70 g/mol
LogP1.30
Rot. Bonds3

About (3S,4R)-4-[(3-carbamoyl-6-chloro-2-pyridinyl)oxy]-3-fluoropiperidine-1-carboxylic acid

(3S,4R)-4-[(3-carbamoyl-6-chloro-2-pyridinyl)oxy]-3-fluoropiperidine-1-carboxylic acid (PubChem CID 118665612) has the molecular formula C12H13ClFN3O4 and a molecular weight of 317.70 g/mol. Its IUPAC name is (3S,4R)-4-[(3-carbamoyl-6-chloro-2-pyridinyl)oxy]-3-fluoropiperidine-1-carboxylic acid.

Molecular Properties

Compound Name(3S,4R)-4-[(3-carbamoyl-6-chloro-2-pyridinyl)oxy]-3-fluoropiperidine-1-carboxylic acid
PubChem CID118665612
Molecular FormulaC12H13ClFN3O4
Molecular Weight317.70 g/mol
Exact Mass317.06
IUPAC Name(3S,4R)-4-[(3-carbamoyl-6-chloro-2-pyridinyl)oxy]-3-fluoropiperidine-1-carboxylic acid
SMILESNC(=O)c1ccc(Cl)nc1O[C@@H]1CCN(C(=O)O)C[C@@H]1F
InChIInChI=1S/C12H13ClFN3O4/c13-9-2-1-6(10(15)18)11(16-9)21-8-3-4-17(12(19)20)5-7(8)14/h1-2,7-8H,3-5H2,(H2,15,18)(H,19,20)/t7-,8+/m0/s1
InChIKeyBNHXKGOLVVBXEU-JGVFFNPUSA-N
XLogP1.30
TPSA105.75 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.70
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3S,4R)-4-[[3-carbamoyl-5-(1-methyltriazol-4-yl)-2-pyridinyl]oxy]-3-fluoropiperidine-1-carboxylic acid
CID 118167688
(3S,4R)-4-[2-carbamoyl-4-(1-methylimidazol-4-yl)phenoxy]-3-fluoropiperidine-1-carboxylic acid
CID 118167851
(3S,4S)-3-fluoro-4-[5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxypiperidine-1-carboxylic acid
CID 71226914
4-[6-(2,3-dihydroimidazo[1,2-b]pyrazol-1-yl)-5-methylpyrimidin-4-yl]oxy-3-fluoropiperidine-1-carboxylic acid
CID 67154099
(3R,4S)-4-[tert-butyl(diphenyl)silyl]oxy-3-fluoropiperidine-1-carboxylic acid
CID 175815286
4-[(6-chloro-2-pyridinyl)oxy]piperidine-1-carboxylic acid
CID 87802411
6-chloro-2-(4-phenoxyphenoxy)pyridine-3-carboxamide
CID 118038351
2-[(3R,4S)-3-fluoro-1-[2-(4-methylphenyl)acetyl]piperidin-4-yl]oxy-5-(3H-pyrrol-5-yl)pyridine-3-carboxamide
CID 160901595
6-chloro-3-[(3S,4S)-3-fluoropiperidin-4-yl]oxypyridazine-4-carboxamide
CID 118167833
[1-(3-carbamoyl-6-chloro-2-pyridinyl)piperidin-4-yl] carbamate
CID 175516266
(3S,4R)-3-fluoro-4-[(5-nitro-1-benzofuran-7-yl)oxy]piperidine-1-carboxylic acid
CID 66893557
4-amino-3-fluoropiperidine-1-carboxylic acid
CID 66782220

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-[(3-carbamoyl-6-chloro-2-pyridinyl)oxy]-3-fluoropiperidine-1-carboxylic acid?
The IUPAC name of (3S,4R)-4-[(3-carbamoyl-6-chloro-2-pyridinyl)oxy]-3-fluoropiperidine-1-carboxylic acid (CID 118665612) is (3S,4R)-4-[(3-carbamoyl-6-chloro-2-pyridinyl)oxy]-3-fluoropiperidine-1-carboxylic acid.
What is the SMILES notation for (3S,4R)-4-[(3-carbamoyl-6-chloro-2-pyridinyl)oxy]-3-fluoropiperidine-1-carboxylic acid?
The canonical SMILES for (3S,4R)-4-[(3-carbamoyl-6-chloro-2-pyridinyl)oxy]-3-fluoropiperidine-1-carboxylic acid is NC(=O)c1ccc(Cl)nc1O[C@@H]1CCN(C(=O)O)C[C@@H]1F.
What is the InChIKey of (3S,4R)-4-[(3-carbamoyl-6-chloro-2-pyridinyl)oxy]-3-fluoropiperidine-1-carboxylic acid?
The InChIKey is BNHXKGOLVVBXEU-JGVFFNPUSA-N. The full InChI is InChI=1S/C12H13ClFN3O4/c13-9-2-1-6(10(15)18)11(16-9)21-8-3-4-17(12(19)20)5-7(8)14/h1-2,7-8H,3-5H2,(H2,15,18)(H,19,20)/t7-,8+/m0/s1.
What are the key properties of (3S,4R)-4-[(3-carbamoyl-6-chloro-2-pyridinyl)oxy]-3-fluoropiperidine-1-carboxylic acid?
(3S,4R)-4-[(3-carbamoyl-6-chloro-2-pyridinyl)oxy]-3-fluoropiperidine-1-carboxylic acid has a molecular weight of 317.70 g/mol, XLogP of 1.30, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-[(3-carbamoyl-6-chloro-2-pyridinyl)oxy]-3-fluoropiperidine-1-carboxylic acid is sourced from PubChem (CID 118665612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).