2-(3-fluorophenoxy)-1-[(3R,5S)-3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone

C19H27FN2O3 — CID 133138823

IUPAC2-(3-fluorophenoxy)-1-[(3R,5S)-3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone
SMILESO=C(COc1cccc(F)c1)N1C[C@H](CO)C[C@@H](CN2CCCC2)C1
InChIInChI=1S/C19H27FN2O3/c20-17-4-3-5-18(9-17)25-14-19(24)22-11-15(8-16(12-22)13-23)10-21-6-1-2-7-21/h3-5,9,15-16,23H,1-2,6-8,10-14H2/t15-,16+/m0/s1
InChIKeyGAHAEUDOXIKVHT-JKSUJKDBSA-N
MW350.43 g/mol
LogP1.76
Rot. Bonds6

About 2-(3-fluorophenoxy)-1-[(3R,5S)-3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone

2-(3-fluorophenoxy)-1-[(3R,5S)-3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone (PubChem CID 133138823) has the molecular formula C19H27FN2O3 and a molecular weight of 350.43 g/mol. Its IUPAC name is 2-(3-fluorophenoxy)-1-[(3R,5S)-3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(3-fluorophenoxy)-1-[(3R,5S)-3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone
PubChem CID133138823
Molecular FormulaC19H27FN2O3
Molecular Weight350.43 g/mol
Exact Mass350.20
IUPAC Name2-(3-fluorophenoxy)-1-[(3R,5S)-3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone
SMILESO=C(COc1cccc(F)c1)N1C[C@H](CO)C[C@@H](CN2CCCC2)C1
InChIInChI=1S/C19H27FN2O3/c20-17-4-3-5-18(9-17)25-14-19(24)22-11-15(8-16(12-22)13-23)10-21-6-1-2-7-21/h3-5,9,15-16,23H,1-2,6-8,10-14H2/t15-,16+/m0/s1
InChIKeyGAHAEUDOXIKVHT-JKSUJKDBSA-N
XLogP1.76
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.43
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-(3-fluorophenoxy)-1-[(3R,5S)-3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2-(3-fluorophenoxy)-1-[(3R,5S)-3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone?
The IUPAC name of 2-(3-fluorophenoxy)-1-[(3R,5S)-3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone (CID 133138823) is 2-(3-fluorophenoxy)-1-[(3R,5S)-3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone.
What is the SMILES notation for 2-(3-fluorophenoxy)-1-[(3R,5S)-3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone?
The canonical SMILES for 2-(3-fluorophenoxy)-1-[(3R,5S)-3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone is O=C(COc1cccc(F)c1)N1C[C@H](CO)C[C@@H](CN2CCCC2)C1.
What is the InChIKey of 2-(3-fluorophenoxy)-1-[(3R,5S)-3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone?
The InChIKey is GAHAEUDOXIKVHT-JKSUJKDBSA-N. The full InChI is InChI=1S/C19H27FN2O3/c20-17-4-3-5-18(9-17)25-14-19(24)22-11-15(8-16(12-22)13-23)10-21-6-1-2-7-21/h3-5,9,15-16,23H,1-2,6-8,10-14H2/t15-,16+/m0/s1.
What are the key properties of 2-(3-fluorophenoxy)-1-[(3R,5S)-3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone?
2-(3-fluorophenoxy)-1-[(3R,5S)-3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone has a molecular weight of 350.43 g/mol, XLogP of 1.76, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluorophenoxy)-1-[(3R,5S)-3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone is sourced from PubChem (CID 133138823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).