2-(2-fluorophenyl)-1-[(2R)-2-[(3S,4S)-4-hydroxyoxan-3-yl]pyrrolidin-1-yl]-2-methylpropan-1-one

C19H26FNO3 — CID 129447169

IUPAC2-(2-fluorophenyl)-1-[(2R)-2-[(3S,4S)-4-hydroxyoxan-3-yl]pyrrolidin-1-yl]-2-methylpropan-1-one
SMILESCC(C)(C(=O)N1CCC[C@@H]1[C@H]1COCC[C@@H]1O)c1ccccc1F
InChIInChI=1S/C19H26FNO3/c1-19(2,14-6-3-4-7-15(14)20)18(23)21-10-5-8-16(21)13-12-24-11-9-17(13)22/h3-4,6-7,13,16-17,22H,5,8-12H2,1-2H3/t13-,16-,17+/m1/s1
InChIKeyCMLNYUFDGPWDEN-XYPHTWIQSA-N
MW335.42 g/mol
LogP2.49
Rot. Bonds3

About 2-(2-fluorophenyl)-1-[(2R)-2-[(3S,4S)-4-hydroxyoxan-3-yl]pyrrolidin-1-yl]-2-methylpropan-1-one

2-(2-fluorophenyl)-1-[(2R)-2-[(3S,4S)-4-hydroxyoxan-3-yl]pyrrolidin-1-yl]-2-methylpropan-1-one (PubChem CID 129447169) has the molecular formula C19H26FNO3 and a molecular weight of 335.42 g/mol. Its IUPAC name is 2-(2-fluorophenyl)-1-[(2R)-2-[(3S,4S)-4-hydroxyoxan-3-yl]pyrrolidin-1-yl]-2-methylpropan-1-one.

Molecular Properties

Compound Name2-(2-fluorophenyl)-1-[(2R)-2-[(3S,4S)-4-hydroxyoxan-3-yl]pyrrolidin-1-yl]-2-methylpropan-1-one
PubChem CID129447169
Molecular FormulaC19H26FNO3
Molecular Weight335.42 g/mol
Exact Mass335.19
IUPAC Name2-(2-fluorophenyl)-1-[(2R)-2-[(3S,4S)-4-hydroxyoxan-3-yl]pyrrolidin-1-yl]-2-methylpropan-1-one
SMILESCC(C)(C(=O)N1CCC[C@@H]1[C@H]1COCC[C@@H]1O)c1ccccc1F
InChIInChI=1S/C19H26FNO3/c1-19(2,14-6-3-4-7-15(14)20)18(23)21-10-5-8-16(21)13-12-24-11-9-17(13)22/h3-4,6-7,13,16-17,22H,5,8-12H2,1-2H3/t13-,16-,17+/m1/s1
InChIKeyCMLNYUFDGPWDEN-XYPHTWIQSA-N
XLogP2.49
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.42
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2-fluorophenyl)-1-[(2R)-2-[(3S,4S)-4-hydroxyoxan-3-yl]pyrrolidin-1-yl]-2-methylpropan-1-one?
The IUPAC name of 2-(2-fluorophenyl)-1-[(2R)-2-[(3S,4S)-4-hydroxyoxan-3-yl]pyrrolidin-1-yl]-2-methylpropan-1-one (CID 129447169) is 2-(2-fluorophenyl)-1-[(2R)-2-[(3S,4S)-4-hydroxyoxan-3-yl]pyrrolidin-1-yl]-2-methylpropan-1-one.
What is the SMILES notation for 2-(2-fluorophenyl)-1-[(2R)-2-[(3S,4S)-4-hydroxyoxan-3-yl]pyrrolidin-1-yl]-2-methylpropan-1-one?
The canonical SMILES for 2-(2-fluorophenyl)-1-[(2R)-2-[(3S,4S)-4-hydroxyoxan-3-yl]pyrrolidin-1-yl]-2-methylpropan-1-one is CC(C)(C(=O)N1CCC[C@@H]1[C@H]1COCC[C@@H]1O)c1ccccc1F.
What is the InChIKey of 2-(2-fluorophenyl)-1-[(2R)-2-[(3S,4S)-4-hydroxyoxan-3-yl]pyrrolidin-1-yl]-2-methylpropan-1-one?
The InChIKey is CMLNYUFDGPWDEN-XYPHTWIQSA-N. The full InChI is InChI=1S/C19H26FNO3/c1-19(2,14-6-3-4-7-15(14)20)18(23)21-10-5-8-16(21)13-12-24-11-9-17(13)22/h3-4,6-7,13,16-17,22H,5,8-12H2,1-2H3/t13-,16-,17+/m1/s1.
What are the key properties of 2-(2-fluorophenyl)-1-[(2R)-2-[(3S,4S)-4-hydroxyoxan-3-yl]pyrrolidin-1-yl]-2-methylpropan-1-one?
2-(2-fluorophenyl)-1-[(2R)-2-[(3S,4S)-4-hydroxyoxan-3-yl]pyrrolidin-1-yl]-2-methylpropan-1-one has a molecular weight of 335.42 g/mol, XLogP of 2.49, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-fluorophenyl)-1-[(2R)-2-[(3S,4S)-4-hydroxyoxan-3-yl]pyrrolidin-1-yl]-2-methylpropan-1-one is sourced from PubChem (CID 129447169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).