3-(2-chloro-4-fluorophenoxy)-1-[(3S,5R)-3,4,5-trihydroxypiperidin-1-yl]propan-1-one

C14H17ClFNO5 — CID 166254986

IUPAC3-(2-chloro-4-fluorophenoxy)-1-[(3S,5R)-3,4,5-trihydroxypiperidin-1-yl]propan-1-one
SMILESO=C(CCOc1ccc(F)cc1Cl)N1C[C@@H](O)C(O)[C@@H](O)C1
InChIInChI=1S/C14H17ClFNO5/c15-9-5-8(16)1-2-12(9)22-4-3-13(20)17-6-10(18)14(21)11(19)7-17/h1-2,5,10-11,14,18-19,21H,3-4,6-7H2/t10-,11+,14?
InChIKeyHZWKTBIVFWRQGZ-BVUQATHDSA-N
MW333.74 g/mol
LogP0.17
Rot. Bonds4

About 3-(2-chloro-4-fluorophenoxy)-1-[(3S,5R)-3,4,5-trihydroxypiperidin-1-yl]propan-1-one

3-(2-chloro-4-fluorophenoxy)-1-[(3S,5R)-3,4,5-trihydroxypiperidin-1-yl]propan-1-one (PubChem CID 166254986) has the molecular formula C14H17ClFNO5 and a molecular weight of 333.74 g/mol. Its IUPAC name is 3-(2-chloro-4-fluorophenoxy)-1-[(3S,5R)-3,4,5-trihydroxypiperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(2-chloro-4-fluorophenoxy)-1-[(3S,5R)-3,4,5-trihydroxypiperidin-1-yl]propan-1-one
PubChem CID166254986
Molecular FormulaC14H17ClFNO5
Molecular Weight333.74 g/mol
Exact Mass333.08
IUPAC Name3-(2-chloro-4-fluorophenoxy)-1-[(3S,5R)-3,4,5-trihydroxypiperidin-1-yl]propan-1-one
SMILESO=C(CCOc1ccc(F)cc1Cl)N1C[C@@H](O)C(O)[C@@H](O)C1
InChIInChI=1S/C14H17ClFNO5/c15-9-5-8(16)1-2-12(9)22-4-3-13(20)17-6-10(18)14(21)11(19)7-17/h1-2,5,10-11,14,18-19,21H,3-4,6-7H2/t10-,11+,14?
InChIKeyHZWKTBIVFWRQGZ-BVUQATHDSA-N
XLogP0.17
TPSA90.23 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.74
LogP ≤ 50.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 3-(2-chloro-4-fluorophenoxy)-1-[(3S,5R)-3,4,5-trihydroxypiperidin-1-yl]propan-1-one with MolForge

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Related Compounds

3-(2-chloro-4-fluorophenoxy)-1-[4-(2-cyclopentylacetyl)piperazin-1-yl]propan-1-one
CID 55774343
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3-(2-chloro-4-fluorophenoxy)propanoic acid
CID 16778332
3-(2-chloro-4-fluorophenoxy)-1-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]propan-1-one
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CID 55772570
2-(2-chloro-4-fluorophenoxy)-1-(4-hydroxypiperidin-1-yl)ethanone
CID 39389860
1-[2-(2-chloro-4-fluorophenoxy)acetyl]-4-methylpyrrolidine-3-carboxylic acid
CID 63721887
2-(2-chloro-4-fluorophenoxy)ethanethiol
CID 79019887
3-(2-chloro-4-fluorophenoxy)-1-[2-(1-methylimidazol-2-yl)piperazin-1-yl]propan-1-one
CID 120880856
2-(2-chloro-4-fluorophenoxy)-1-morpholin-4-ylethanone
CID 17190853
3-(2-chloro-4-fluorophenoxy)-N-methyl-N-[(3R)-pyrrolidin-3-yl]propanamide
CID 124613703
1-[2-(2-chloro-4-fluorophenoxy)acetyl]piperidine-4-carboxamide
CID 30504708

Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-4-fluorophenoxy)-1-[(3S,5R)-3,4,5-trihydroxypiperidin-1-yl]propan-1-one?
The IUPAC name of 3-(2-chloro-4-fluorophenoxy)-1-[(3S,5R)-3,4,5-trihydroxypiperidin-1-yl]propan-1-one (CID 166254986) is 3-(2-chloro-4-fluorophenoxy)-1-[(3S,5R)-3,4,5-trihydroxypiperidin-1-yl]propan-1-one.
What is the SMILES notation for 3-(2-chloro-4-fluorophenoxy)-1-[(3S,5R)-3,4,5-trihydroxypiperidin-1-yl]propan-1-one?
The canonical SMILES for 3-(2-chloro-4-fluorophenoxy)-1-[(3S,5R)-3,4,5-trihydroxypiperidin-1-yl]propan-1-one is O=C(CCOc1ccc(F)cc1Cl)N1C[C@@H](O)C(O)[C@@H](O)C1.
What is the InChIKey of 3-(2-chloro-4-fluorophenoxy)-1-[(3S,5R)-3,4,5-trihydroxypiperidin-1-yl]propan-1-one?
The InChIKey is HZWKTBIVFWRQGZ-BVUQATHDSA-N. The full InChI is InChI=1S/C14H17ClFNO5/c15-9-5-8(16)1-2-12(9)22-4-3-13(20)17-6-10(18)14(21)11(19)7-17/h1-2,5,10-11,14,18-19,21H,3-4,6-7H2/t10-,11+,14?.
What are the key properties of 3-(2-chloro-4-fluorophenoxy)-1-[(3S,5R)-3,4,5-trihydroxypiperidin-1-yl]propan-1-one?
3-(2-chloro-4-fluorophenoxy)-1-[(3S,5R)-3,4,5-trihydroxypiperidin-1-yl]propan-1-one has a molecular weight of 333.74 g/mol, XLogP of 0.17, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-4-fluorophenoxy)-1-[(3S,5R)-3,4,5-trihydroxypiperidin-1-yl]propan-1-one is sourced from PubChem (CID 166254986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).