(4-fluoro-3-methylphenyl)-[(2R)-2-[(3S,4R)-4-hydroxyoxan-3-yl]pyrrolidin-1-yl]methanone

C17H22FNO3 — CID 129447494

IUPAC(4-fluoro-3-methylphenyl)-[(2R)-2-[(3S,4R)-4-hydroxyoxan-3-yl]pyrrolidin-1-yl]methanone
SMILESCc1cc(C(=O)N2CCC[C@@H]2[C@H]2COCC[C@H]2O)ccc1F
InChIInChI=1S/C17H22FNO3/c1-11-9-12(4-5-14(11)18)17(21)19-7-2-3-15(19)13-10-22-8-6-16(13)20/h4-5,9,13,15-16,20H,2-3,6-8,10H2,1H3/t13-,15-,16-/m1/s1
InChIKeyOSFLDMYIDVCRSL-FVQBIDKESA-N
MW307.37 g/mol
LogP2.14
Rot. Bonds2

About (4-fluoro-3-methylphenyl)-[(2R)-2-[(3S,4R)-4-hydroxyoxan-3-yl]pyrrolidin-1-yl]methanone

(4-fluoro-3-methylphenyl)-[(2R)-2-[(3S,4R)-4-hydroxyoxan-3-yl]pyrrolidin-1-yl]methanone (PubChem CID 129447494) has the molecular formula C17H22FNO3 and a molecular weight of 307.37 g/mol. Its IUPAC name is (4-fluoro-3-methylphenyl)-[(2R)-2-[(3S,4R)-4-hydroxyoxan-3-yl]pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(4-fluoro-3-methylphenyl)-[(2R)-2-[(3S,4R)-4-hydroxyoxan-3-yl]pyrrolidin-1-yl]methanone
PubChem CID129447494
Molecular FormulaC17H22FNO3
Molecular Weight307.37 g/mol
Exact Mass307.16
IUPAC Name(4-fluoro-3-methylphenyl)-[(2R)-2-[(3S,4R)-4-hydroxyoxan-3-yl]pyrrolidin-1-yl]methanone
SMILESCc1cc(C(=O)N2CCC[C@@H]2[C@H]2COCC[C@H]2O)ccc1F
InChIInChI=1S/C17H22FNO3/c1-11-9-12(4-5-14(11)18)17(21)19-7-2-3-15(19)13-10-22-8-6-16(13)20/h4-5,9,13,15-16,20H,2-3,6-8,10H2,1H3/t13-,15-,16-/m1/s1
InChIKeyOSFLDMYIDVCRSL-FVQBIDKESA-N
XLogP2.14
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.37
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4-fluoro-3-methylphenyl)-[(2R)-2-[(3S,4R)-4-hydroxyoxan-3-yl]pyrrolidin-1-yl]methanone?
The IUPAC name of (4-fluoro-3-methylphenyl)-[(2R)-2-[(3S,4R)-4-hydroxyoxan-3-yl]pyrrolidin-1-yl]methanone (CID 129447494) is (4-fluoro-3-methylphenyl)-[(2R)-2-[(3S,4R)-4-hydroxyoxan-3-yl]pyrrolidin-1-yl]methanone.
What is the SMILES notation for (4-fluoro-3-methylphenyl)-[(2R)-2-[(3S,4R)-4-hydroxyoxan-3-yl]pyrrolidin-1-yl]methanone?
The canonical SMILES for (4-fluoro-3-methylphenyl)-[(2R)-2-[(3S,4R)-4-hydroxyoxan-3-yl]pyrrolidin-1-yl]methanone is Cc1cc(C(=O)N2CCC[C@@H]2[C@H]2COCC[C@H]2O)ccc1F.
What is the InChIKey of (4-fluoro-3-methylphenyl)-[(2R)-2-[(3S,4R)-4-hydroxyoxan-3-yl]pyrrolidin-1-yl]methanone?
The InChIKey is OSFLDMYIDVCRSL-FVQBIDKESA-N. The full InChI is InChI=1S/C17H22FNO3/c1-11-9-12(4-5-14(11)18)17(21)19-7-2-3-15(19)13-10-22-8-6-16(13)20/h4-5,9,13,15-16,20H,2-3,6-8,10H2,1H3/t13-,15-,16-/m1/s1.
What are the key properties of (4-fluoro-3-methylphenyl)-[(2R)-2-[(3S,4R)-4-hydroxyoxan-3-yl]pyrrolidin-1-yl]methanone?
(4-fluoro-3-methylphenyl)-[(2R)-2-[(3S,4R)-4-hydroxyoxan-3-yl]pyrrolidin-1-yl]methanone has a molecular weight of 307.37 g/mol, XLogP of 2.14, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluoro-3-methylphenyl)-[(2R)-2-[(3S,4R)-4-hydroxyoxan-3-yl]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 129447494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).