[3-[(3-fluorophenoxy)methyl]phenyl]-[2-(hydroxymethyl)-2-methylpyrrolidin-1-yl]methanone

C20H22FNO3 — CID 136530957

IUPAC[3-[(3-fluorophenoxy)methyl]phenyl]-[2-(hydroxymethyl)-2-methylpyrrolidin-1-yl]methanone
SMILESCC1(CO)CCCN1C(=O)c1cccc(COc2cccc(F)c2)c1
InChIInChI=1S/C20H22FNO3/c1-20(14-23)9-4-10-22(20)19(24)16-6-2-5-15(11-16)13-25-18-8-3-7-17(21)12-18/h2-3,5-8,11-12,23H,4,9-10,13-14H2,1H3
InChIKeyNIWFJIVIGBNSIO-UHFFFAOYSA-N
MW343.40 g/mol
LogP3.39
Rot. Bonds5

About [3-[(3-fluorophenoxy)methyl]phenyl]-[2-(hydroxymethyl)-2-methylpyrrolidin-1-yl]methanone

[3-[(3-fluorophenoxy)methyl]phenyl]-[2-(hydroxymethyl)-2-methylpyrrolidin-1-yl]methanone (PubChem CID 136530957) has the molecular formula C20H22FNO3 and a molecular weight of 343.40 g/mol. Its IUPAC name is [3-[(3-fluorophenoxy)methyl]phenyl]-[2-(hydroxymethyl)-2-methylpyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[3-[(3-fluorophenoxy)methyl]phenyl]-[2-(hydroxymethyl)-2-methylpyrrolidin-1-yl]methanone
PubChem CID136530957
Molecular FormulaC20H22FNO3
Molecular Weight343.40 g/mol
Exact Mass343.16
IUPAC Name[3-[(3-fluorophenoxy)methyl]phenyl]-[2-(hydroxymethyl)-2-methylpyrrolidin-1-yl]methanone
SMILESCC1(CO)CCCN1C(=O)c1cccc(COc2cccc(F)c2)c1
InChIInChI=1S/C20H22FNO3/c1-20(14-23)9-4-10-22(20)19(24)16-6-2-5-15(11-16)13-25-18-8-3-7-17(21)12-18/h2-3,5-8,11-12,23H,4,9-10,13-14H2,1H3
InChIKeyNIWFJIVIGBNSIO-UHFFFAOYSA-N
XLogP3.39
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.40
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-1-[3-[(3-fluorophenoxy)methyl]benzoyl]pyrrolidine-2-carboxylic acid
CID 119365906
[3-[(3-fluorophenoxy)methyl]phenyl]-piperazin-1-ylmethanone;hydrochloride
CID 119401906
3-[(3-fluorophenyl)methoxy]benzoic acid
CID 6463764
[(3R)-3-aminopiperidin-1-yl]-[3-[(3-fluorophenoxy)methyl]phenyl]methanone
CID 124593731
[3-[(3-fluorophenoxy)methyl]phenyl]-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 119650326
[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-[3-[(3-fluorophenoxy)methyl]phenyl]methanone
CID 124611616
3-[(3-fluorophenoxy)methyl]benzohydrazide
CID 63576868
(3,3-dimethylazetidin-1-yl)-(3-phenylmethoxyphenyl)methanone
CID 155462351
2-[4-[3-[(3-fluorophenoxy)methyl]benzoyl]thiomorpholin-3-yl]acetic acid
CID 119210179
[3-[(3-fluorophenoxy)methyl]phenyl]-(6-methoxy-2,3-dihydro-1,4-benzoxazin-4-yl)methanone
CID 122143075
[4-(3-aminopropoxy)piperidin-1-yl]-[3-[(3-fluorophenoxy)methyl]phenyl]methanone;hydrochloride
CID 119663088
(3,3-difluoroazetidin-1-yl)-(3-phenylmethoxyphenyl)methanone
CID 155462347

Frequently Asked Questions

What is the IUPAC name of [3-[(3-fluorophenoxy)methyl]phenyl]-[2-(hydroxymethyl)-2-methylpyrrolidin-1-yl]methanone?
The IUPAC name of [3-[(3-fluorophenoxy)methyl]phenyl]-[2-(hydroxymethyl)-2-methylpyrrolidin-1-yl]methanone (CID 136530957) is [3-[(3-fluorophenoxy)methyl]phenyl]-[2-(hydroxymethyl)-2-methylpyrrolidin-1-yl]methanone.
What is the SMILES notation for [3-[(3-fluorophenoxy)methyl]phenyl]-[2-(hydroxymethyl)-2-methylpyrrolidin-1-yl]methanone?
The canonical SMILES for [3-[(3-fluorophenoxy)methyl]phenyl]-[2-(hydroxymethyl)-2-methylpyrrolidin-1-yl]methanone is CC1(CO)CCCN1C(=O)c1cccc(COc2cccc(F)c2)c1.
What is the InChIKey of [3-[(3-fluorophenoxy)methyl]phenyl]-[2-(hydroxymethyl)-2-methylpyrrolidin-1-yl]methanone?
The InChIKey is NIWFJIVIGBNSIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FNO3/c1-20(14-23)9-4-10-22(20)19(24)16-6-2-5-15(11-16)13-25-18-8-3-7-17(21)12-18/h2-3,5-8,11-12,23H,4,9-10,13-14H2,1H3.
What are the key properties of [3-[(3-fluorophenoxy)methyl]phenyl]-[2-(hydroxymethyl)-2-methylpyrrolidin-1-yl]methanone?
[3-[(3-fluorophenoxy)methyl]phenyl]-[2-(hydroxymethyl)-2-methylpyrrolidin-1-yl]methanone has a molecular weight of 343.40 g/mol, XLogP of 3.39, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(3-fluorophenoxy)methyl]phenyl]-[2-(hydroxymethyl)-2-methylpyrrolidin-1-yl]methanone is sourced from PubChem (CID 136530957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).