(3S)-1-[(2-fluoro-4-methoxyphenyl)methyl]pyrrolidin-3-ol

C12H16FNO2 — CID 102878603

IUPAC(3S)-1-[(2-fluoro-4-methoxyphenyl)methyl]pyrrolidin-3-ol
SMILESCOc1ccc(CN2CC[C@H](O)C2)c(F)c1
InChIInChI=1S/C12H16FNO2/c1-16-11-3-2-9(12(13)6-11)7-14-5-4-10(15)8-14/h2-3,6,10,15H,4-5,7-8H2,1H3/t10-/m0/s1
InChIKeyUSSPYYGKCUPUII-JTQLQIEISA-N
MW225.26 g/mol
LogP1.40
Rot. Bonds3

About (3S)-1-[(2-fluoro-4-methoxyphenyl)methyl]pyrrolidin-3-ol

(3S)-1-[(2-fluoro-4-methoxyphenyl)methyl]pyrrolidin-3-ol (PubChem CID 102878603) has the molecular formula C12H16FNO2 and a molecular weight of 225.26 g/mol. Its IUPAC name is (3S)-1-[(2-fluoro-4-methoxyphenyl)methyl]pyrrolidin-3-ol.

Molecular Properties

Compound Name(3S)-1-[(2-fluoro-4-methoxyphenyl)methyl]pyrrolidin-3-ol
PubChem CID102878603
Molecular FormulaC12H16FNO2
Molecular Weight225.26 g/mol
Exact Mass225.12
IUPAC Name(3S)-1-[(2-fluoro-4-methoxyphenyl)methyl]pyrrolidin-3-ol
SMILESCOc1ccc(CN2CC[C@H](O)C2)c(F)c1
InChIInChI=1S/C12H16FNO2/c1-16-11-3-2-9(12(13)6-11)7-14-5-4-10(15)8-14/h2-3,6,10,15H,4-5,7-8H2,1H3/t10-/m0/s1
InChIKeyUSSPYYGKCUPUII-JTQLQIEISA-N
XLogP1.40
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.26
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-1-[(2-hydroxy-4-methoxyphenyl)methyl]pyrrolidin-3-ol
CID 103882000
(3R,4R)-4-(azepan-1-yl)-1-[(2-fluoro-4-methoxyphenyl)methyl]piperidin-3-ol
CID 26317541
methyl 1-[(2-fluoro-4-methoxyphenyl)methyl]pyrrolidine-3-carboxylate
CID 102878542
1-[(2-hydroxy-4-methoxyphenyl)methyl]piperidin-4-ol
CID 2845869
4-ethoxy-1-[(2-fluoro-4-methoxyphenyl)methyl]piperidine
CID 77089960
(3S)-1-[(2,4-dimethoxyphenyl)methyl]piperidin-3-ol
CID 754063
3-ethyl-1-[(2-fluoro-4-methoxyphenyl)methyl]-N-methylpiperidin-4-amine
CID 102875920
1-[(5-fluoro-2-methoxyphenyl)methyl]pyrrolidin-3-ol
CID 62917327
(3R)-1-[(3-methoxyphenyl)methyl]pyrrolidin-3-ol
CID 63365148
1-[(2-fluoro-4-methoxyphenyl)methyl]-3,5-dimethylpiperazine
CID 102877748
3-fluoro-4-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]benzamide
CID 79031716
1-[(2-fluoro-4-methoxyphenyl)methyl]-N-propylpiperidin-4-amine
CID 102875898

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(2-fluoro-4-methoxyphenyl)methyl]pyrrolidin-3-ol?
The IUPAC name of (3S)-1-[(2-fluoro-4-methoxyphenyl)methyl]pyrrolidin-3-ol (CID 102878603) is (3S)-1-[(2-fluoro-4-methoxyphenyl)methyl]pyrrolidin-3-ol.
What is the SMILES notation for (3S)-1-[(2-fluoro-4-methoxyphenyl)methyl]pyrrolidin-3-ol?
The canonical SMILES for (3S)-1-[(2-fluoro-4-methoxyphenyl)methyl]pyrrolidin-3-ol is COc1ccc(CN2CC[C@H](O)C2)c(F)c1.
What is the InChIKey of (3S)-1-[(2-fluoro-4-methoxyphenyl)methyl]pyrrolidin-3-ol?
The InChIKey is USSPYYGKCUPUII-JTQLQIEISA-N. The full InChI is InChI=1S/C12H16FNO2/c1-16-11-3-2-9(12(13)6-11)7-14-5-4-10(15)8-14/h2-3,6,10,15H,4-5,7-8H2,1H3/t10-/m0/s1.
What are the key properties of (3S)-1-[(2-fluoro-4-methoxyphenyl)methyl]pyrrolidin-3-ol?
(3S)-1-[(2-fluoro-4-methoxyphenyl)methyl]pyrrolidin-3-ol has a molecular weight of 225.26 g/mol, XLogP of 1.40, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[(2-fluoro-4-methoxyphenyl)methyl]pyrrolidin-3-ol is sourced from PubChem (CID 102878603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).