[(3R,4S)-3-fluoro-4-hydroxypiperidin-1-yl]-(1-methyltriazol-4-yl)methanone

C9H13FN4O2 — CID 129270615

IUPAC[(3R,4S)-3-fluoro-4-hydroxypiperidin-1-yl]-(1-methyltriazol-4-yl)methanone
SMILESCn1cc(C(=O)N2CC[C@H](O)[C@H](F)C2)nn1
InChIInChI=1S/C9H13FN4O2/c1-13-5-7(11-12-13)9(16)14-3-2-8(15)6(10)4-14/h5-6,8,15H,2-4H2,1H3/t6-,8+/m1/s1
InChIKeyHBHCENJKPHDIEE-SVRRBLITSA-N
MW228.23 g/mol
LogP-0.64
Rot. Bonds1

About [(3R,4S)-3-fluoro-4-hydroxypiperidin-1-yl]-(1-methyltriazol-4-yl)methanone

[(3R,4S)-3-fluoro-4-hydroxypiperidin-1-yl]-(1-methyltriazol-4-yl)methanone (PubChem CID 129270615) has the molecular formula C9H13FN4O2 and a molecular weight of 228.23 g/mol. Its IUPAC name is [(3R,4S)-3-fluoro-4-hydroxypiperidin-1-yl]-(1-methyltriazol-4-yl)methanone.

Molecular Properties

Compound Name[(3R,4S)-3-fluoro-4-hydroxypiperidin-1-yl]-(1-methyltriazol-4-yl)methanone
PubChem CID129270615
Molecular FormulaC9H13FN4O2
Molecular Weight228.23 g/mol
Exact Mass228.10
IUPAC Name[(3R,4S)-3-fluoro-4-hydroxypiperidin-1-yl]-(1-methyltriazol-4-yl)methanone
SMILESCn1cc(C(=O)N2CC[C@H](O)[C@H](F)C2)nn1
InChIInChI=1S/C9H13FN4O2/c1-13-5-7(11-12-13)9(16)14-3-2-8(15)6(10)4-14/h5-6,8,15H,2-4H2,1H3/t6-,8+/m1/s1
InChIKeyHBHCENJKPHDIEE-SVRRBLITSA-N
XLogP-0.64
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.23
LogP ≤ 5-0.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3-chloropyrrolidin-1-yl)-(1-methyltriazol-4-yl)methanone
CID 130521214
[3-(bromomethyl)pyrrolidin-1-yl]-(1-methyltriazol-4-yl)methanone
CID 130521226
(3-bromo-4-methylpiperidin-1-yl)-(1-methyltriazol-4-yl)methanone
CID 164663138
(1-methyltriazol-4-yl)-(3-morpholin-4-ylpyrrolidin-1-yl)methanone
CID 110471567
1-(1-methyltriazole-4-carbonyl)piperidine-4-carboxylic acid
CID 110461894
[4-(dimethylamino)piperidin-1-yl]-(1-methyltriazol-4-yl)methanone
CID 110471518
(3-aminopiperidin-1-yl)-(1-methyltriazol-4-yl)methanone
CID 121200479
(3,5-dimethylpiperidin-1-yl)-(1-methyltriazol-4-yl)methanone
CID 110436926
[4-(chloromethyl)piperidin-1-yl]-(1-methyltriazol-4-yl)methanone
CID 164663089
(1-methyltriazol-4-yl)-(3-phenylazepan-1-yl)methanone
CID 90608567
(1-methyltriazol-4-yl)-[3-(propylamino)piperidin-1-yl]methanone
CID 112735515
(1-methyltriazol-4-yl)-(7-phenyl-1,4-thiazepan-4-yl)methanone
CID 90629466

Frequently Asked Questions

What is the IUPAC name of [(3R,4S)-3-fluoro-4-hydroxypiperidin-1-yl]-(1-methyltriazol-4-yl)methanone?
The IUPAC name of [(3R,4S)-3-fluoro-4-hydroxypiperidin-1-yl]-(1-methyltriazol-4-yl)methanone (CID 129270615) is [(3R,4S)-3-fluoro-4-hydroxypiperidin-1-yl]-(1-methyltriazol-4-yl)methanone.
What is the SMILES notation for [(3R,4S)-3-fluoro-4-hydroxypiperidin-1-yl]-(1-methyltriazol-4-yl)methanone?
The canonical SMILES for [(3R,4S)-3-fluoro-4-hydroxypiperidin-1-yl]-(1-methyltriazol-4-yl)methanone is Cn1cc(C(=O)N2CC[C@H](O)[C@H](F)C2)nn1.
What is the InChIKey of [(3R,4S)-3-fluoro-4-hydroxypiperidin-1-yl]-(1-methyltriazol-4-yl)methanone?
The InChIKey is HBHCENJKPHDIEE-SVRRBLITSA-N. The full InChI is InChI=1S/C9H13FN4O2/c1-13-5-7(11-12-13)9(16)14-3-2-8(15)6(10)4-14/h5-6,8,15H,2-4H2,1H3/t6-,8+/m1/s1.
What are the key properties of [(3R,4S)-3-fluoro-4-hydroxypiperidin-1-yl]-(1-methyltriazol-4-yl)methanone?
[(3R,4S)-3-fluoro-4-hydroxypiperidin-1-yl]-(1-methyltriazol-4-yl)methanone has a molecular weight of 228.23 g/mol, XLogP of -0.64, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S)-3-fluoro-4-hydroxypiperidin-1-yl]-(1-methyltriazol-4-yl)methanone is sourced from PubChem (CID 129270615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).