[2-[(3-fluoro-4-methylphenyl)methyl]phenyl]-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone

C20H22FNO2 — CID 119064578

IUPAC[2-[(3-fluoro-4-methylphenyl)methyl]phenyl]-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
SMILESCc1ccc(Cc2ccccc2C(=O)N2CCC[C@H]2CO)cc1F
InChIInChI=1S/C20H22FNO2/c1-14-8-9-15(12-19(14)21)11-16-5-2-3-7-18(16)20(24)22-10-4-6-17(22)13-23/h2-3,5,7-9,12,17,23H,4,6,10-11,13H2,1H3/t17-/m0/s1
InChIKeyZVKCXOSBNUQXTJ-KRWDZBQOSA-N
MW327.40 g/mol
LogP3.32
Rot. Bonds4

About [2-[(3-fluoro-4-methylphenyl)methyl]phenyl]-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone

[2-[(3-fluoro-4-methylphenyl)methyl]phenyl]-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone (PubChem CID 119064578) has the molecular formula C20H22FNO2 and a molecular weight of 327.40 g/mol. Its IUPAC name is [2-[(3-fluoro-4-methylphenyl)methyl]phenyl]-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[2-[(3-fluoro-4-methylphenyl)methyl]phenyl]-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
PubChem CID119064578
Molecular FormulaC20H22FNO2
Molecular Weight327.40 g/mol
Exact Mass327.16
IUPAC Name[2-[(3-fluoro-4-methylphenyl)methyl]phenyl]-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
SMILESCc1ccc(Cc2ccccc2C(=O)N2CCC[C@H]2CO)cc1F
InChIInChI=1S/C20H22FNO2/c1-14-8-9-15(12-19(14)21)11-16-5-2-3-7-18(16)20(24)22-10-4-6-17(22)13-23/h2-3,5,7-9,12,17,23H,4,6,10-11,13H2,1H3/t17-/m0/s1
InChIKeyZVKCXOSBNUQXTJ-KRWDZBQOSA-N
XLogP3.32
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.40
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [2-[(3-fluoro-4-methylphenyl)methyl]phenyl]-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone?
The IUPAC name of [2-[(3-fluoro-4-methylphenyl)methyl]phenyl]-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone (CID 119064578) is [2-[(3-fluoro-4-methylphenyl)methyl]phenyl]-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for [2-[(3-fluoro-4-methylphenyl)methyl]phenyl]-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for [2-[(3-fluoro-4-methylphenyl)methyl]phenyl]-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone is Cc1ccc(Cc2ccccc2C(=O)N2CCC[C@H]2CO)cc1F.
What is the InChIKey of [2-[(3-fluoro-4-methylphenyl)methyl]phenyl]-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone?
The InChIKey is ZVKCXOSBNUQXTJ-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H22FNO2/c1-14-8-9-15(12-19(14)21)11-16-5-2-3-7-18(16)20(24)22-10-4-6-17(22)13-23/h2-3,5,7-9,12,17,23H,4,6,10-11,13H2,1H3/t17-/m0/s1.
What are the key properties of [2-[(3-fluoro-4-methylphenyl)methyl]phenyl]-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone?
[2-[(3-fluoro-4-methylphenyl)methyl]phenyl]-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone has a molecular weight of 327.40 g/mol, XLogP of 3.32, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-fluoro-4-methylphenyl)methyl]phenyl]-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 119064578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).