1-[(3-fluoro-4-methoxyphenyl)methyl]pyrrolidine-3,4-diol

C12H16FNO3 — CID 106672792

IUPAC1-[(3-fluoro-4-methoxyphenyl)methyl]pyrrolidine-3,4-diol
SMILESCOc1ccc(CN2CC(O)C(O)C2)cc1F
InChIInChI=1S/C12H16FNO3/c1-17-12-3-2-8(4-9(12)13)5-14-6-10(15)11(16)7-14/h2-4,10-11,15-16H,5-7H2,1H3
InChIKeyYBKHBVXMOBPOAE-UHFFFAOYSA-N
MW241.26 g/mol
LogP0.37
Rot. Bonds3

About 1-[(3-fluoro-4-methoxyphenyl)methyl]pyrrolidine-3,4-diol

1-[(3-fluoro-4-methoxyphenyl)methyl]pyrrolidine-3,4-diol (PubChem CID 106672792) has the molecular formula C12H16FNO3 and a molecular weight of 241.26 g/mol. Its IUPAC name is 1-[(3-fluoro-4-methoxyphenyl)methyl]pyrrolidine-3,4-diol.

Molecular Properties

Compound Name1-[(3-fluoro-4-methoxyphenyl)methyl]pyrrolidine-3,4-diol
PubChem CID106672792
Molecular FormulaC12H16FNO3
Molecular Weight241.26 g/mol
Exact Mass241.11
IUPAC Name1-[(3-fluoro-4-methoxyphenyl)methyl]pyrrolidine-3,4-diol
SMILESCOc1ccc(CN2CC(O)C(O)C2)cc1F
InChIInChI=1S/C12H16FNO3/c1-17-12-3-2-8(4-9(12)13)5-14-6-10(15)11(16)7-14/h2-4,10-11,15-16H,5-7H2,1H3
InChIKeyYBKHBVXMOBPOAE-UHFFFAOYSA-N
XLogP0.37
TPSA52.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.26
LogP ≤ 50.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-[(3-fluoro-4-methoxyphenyl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 60916050
(2R,6R)-4-[(3-fluoro-4-methoxyphenyl)methyl]-2,6-dimethylmorpholine
CID 94825759
1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-3-ol
CID 24904753
1-[(3R,4S)-1-[(3-fluoro-4-methoxyphenyl)methyl]-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide
CID 134700176
(3R,4R)-1-[(3-fluoro-4-methoxyphenyl)methyl]-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-3-ol
CID 134700612
3-chloro-1-[(3-fluoro-4-methoxyphenyl)methyl]pyrrolidine
CID 63388157
1-[(3-fluoro-4-methoxyphenyl)methyl]-3-methylpiperazine
CID 64834581
2-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]cyclohexan-1-ol
CID 110883553
cyclopropyl-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]methanone
CID 110399346
1-[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]piperidin-4-ol
CID 70765614
4-[(3-fluoro-4-methoxyphenyl)methyl]-2-methylmorpholine
CID 51074764
1-[[4-(aminomethyl)-3-methoxyphenyl]methyl]pyrrolidine-3,4-diol
CID 106785777

Frequently Asked Questions

What is the IUPAC name of 1-[(3-fluoro-4-methoxyphenyl)methyl]pyrrolidine-3,4-diol?
The IUPAC name of 1-[(3-fluoro-4-methoxyphenyl)methyl]pyrrolidine-3,4-diol (CID 106672792) is 1-[(3-fluoro-4-methoxyphenyl)methyl]pyrrolidine-3,4-diol.
What is the SMILES notation for 1-[(3-fluoro-4-methoxyphenyl)methyl]pyrrolidine-3,4-diol?
The canonical SMILES for 1-[(3-fluoro-4-methoxyphenyl)methyl]pyrrolidine-3,4-diol is COc1ccc(CN2CC(O)C(O)C2)cc1F.
What is the InChIKey of 1-[(3-fluoro-4-methoxyphenyl)methyl]pyrrolidine-3,4-diol?
The InChIKey is YBKHBVXMOBPOAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FNO3/c1-17-12-3-2-8(4-9(12)13)5-14-6-10(15)11(16)7-14/h2-4,10-11,15-16H,5-7H2,1H3.
What are the key properties of 1-[(3-fluoro-4-methoxyphenyl)methyl]pyrrolidine-3,4-diol?
1-[(3-fluoro-4-methoxyphenyl)methyl]pyrrolidine-3,4-diol has a molecular weight of 241.26 g/mol, XLogP of 0.37, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-fluoro-4-methoxyphenyl)methyl]pyrrolidine-3,4-diol is sourced from PubChem (CID 106672792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).