(3S,4R)-1-[(2-fluoro-3-methoxyphenyl)methyl]pyrrolidine-3,4-diol

C12H16FNO3 — CID 104794531

IUPAC(3S,4R)-1-[(2-fluoro-3-methoxyphenyl)methyl]pyrrolidine-3,4-diol
SMILESCOc1cccc(CN2C[C@@H](O)[C@@H](O)C2)c1F
InChIInChI=1S/C12H16FNO3/c1-17-11-4-2-3-8(12(11)13)5-14-6-9(15)10(16)7-14/h2-4,9-10,15-16H,5-7H2,1H3/t9-,10+
InChIKeyHAINEVCJLWZXPW-AOOOYVTPSA-N
MW241.26 g/mol
LogP0.37
Rot. Bonds3

About (3S,4R)-1-[(2-fluoro-3-methoxyphenyl)methyl]pyrrolidine-3,4-diol

(3S,4R)-1-[(2-fluoro-3-methoxyphenyl)methyl]pyrrolidine-3,4-diol (PubChem CID 104794531) has the molecular formula C12H16FNO3 and a molecular weight of 241.26 g/mol. Its IUPAC name is (3S,4R)-1-[(2-fluoro-3-methoxyphenyl)methyl]pyrrolidine-3,4-diol.

Molecular Properties

Compound Name(3S,4R)-1-[(2-fluoro-3-methoxyphenyl)methyl]pyrrolidine-3,4-diol
PubChem CID104794531
Molecular FormulaC12H16FNO3
Molecular Weight241.26 g/mol
Exact Mass241.11
IUPAC Name(3S,4R)-1-[(2-fluoro-3-methoxyphenyl)methyl]pyrrolidine-3,4-diol
SMILESCOc1cccc(CN2C[C@@H](O)[C@@H](O)C2)c1F
InChIInChI=1S/C12H16FNO3/c1-17-11-4-2-3-8(12(11)13)5-14-6-9(15)10(16)7-14/h2-4,9-10,15-16H,5-7H2,1H3/t9-,10+
InChIKeyHAINEVCJLWZXPW-AOOOYVTPSA-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

1-[(2-fluoro-3-methoxyphenyl)methyl]azetidin-3-amine
CID 104792857
1-[(3R,4S)-1-[(2-fluoro-3-methoxyphenyl)methyl]-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide
CID 134699783
2-[1-[(2-fluoro-3-methoxyphenyl)methyl]azetidin-3-yl]propanoic acid
CID 116684119
4-chloro-1-[(2-fluoro-3-methoxyphenyl)methyl]piperidine
CID 104794846
1-[(2-fluoro-3-methoxyphenyl)methyl]-3-methylpiperazine
CID 83811098
3-(bromomethyl)-1-[(2-fluoro-3-methoxyphenyl)methyl]pyrrolidine
CID 104794921
1-[(2-fluoro-3-methoxyphenyl)methyl]-3-methyl-1,4-diazepane
CID 113453941
3-cyclopropyl-1-[(2-fluoro-3-methoxyphenyl)methyl]azetidin-3-amine
CID 113453904
2-[1-[(2-fluoro-3-methoxyphenyl)methyl]piperidin-4-yl]acetic acid
CID 104792774
3-ethyl-1-[(2-fluoro-3-methoxyphenyl)methyl]azetidin-3-amine
CID 113453903
1-[(2-fluoro-3-methoxyphenyl)methyl]piperidine-3-carbaldehyde
CID 104794777
1-[(2-fluoro-3-methoxyphenyl)methyl]-3-propylpiperazine
CID 104795217

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-[(2-fluoro-3-methoxyphenyl)methyl]pyrrolidine-3,4-diol?
The IUPAC name of (3S,4R)-1-[(2-fluoro-3-methoxyphenyl)methyl]pyrrolidine-3,4-diol (CID 104794531) is (3S,4R)-1-[(2-fluoro-3-methoxyphenyl)methyl]pyrrolidine-3,4-diol.
What is the SMILES notation for (3S,4R)-1-[(2-fluoro-3-methoxyphenyl)methyl]pyrrolidine-3,4-diol?
The canonical SMILES for (3S,4R)-1-[(2-fluoro-3-methoxyphenyl)methyl]pyrrolidine-3,4-diol is COc1cccc(CN2C[C@@H](O)[C@@H](O)C2)c1F.
What is the InChIKey of (3S,4R)-1-[(2-fluoro-3-methoxyphenyl)methyl]pyrrolidine-3,4-diol?
The InChIKey is HAINEVCJLWZXPW-AOOOYVTPSA-N. The full InChI is InChI=1S/C12H16FNO3/c1-17-11-4-2-3-8(12(11)13)5-14-6-9(15)10(16)7-14/h2-4,9-10,15-16H,5-7H2,1H3/t9-,10+.
What are the key properties of (3S,4R)-1-[(2-fluoro-3-methoxyphenyl)methyl]pyrrolidine-3,4-diol?
(3S,4R)-1-[(2-fluoro-3-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 (3S,4R)-1-[(2-fluoro-3-methoxyphenyl)methyl]pyrrolidine-3,4-diol is sourced from PubChem (CID 104794531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).