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

C12H16FNO2 — CID 103887198

IUPAC(3R,4S)-1-[(4-fluoro-2-methylphenyl)methyl]pyrrolidine-3,4-diol
SMILESCc1cc(F)ccc1CN1C[C@@H](O)[C@@H](O)C1
InChIInChI=1S/C12H16FNO2/c1-8-4-10(13)3-2-9(8)5-14-6-11(15)12(16)7-14/h2-4,11-12,15-16H,5-7H2,1H3/t11-,12+
InChIKeyGFRKOXZCHZGHRI-TXEJJXNPSA-N
MW225.26 g/mol
LogP0.67
Rot. Bonds2

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

(3R,4S)-1-[(4-fluoro-2-methylphenyl)methyl]pyrrolidine-3,4-diol (PubChem CID 103887198) has the molecular formula C12H16FNO2 and a molecular weight of 225.26 g/mol. Its IUPAC name is (3R,4S)-1-[(4-fluoro-2-methylphenyl)methyl]pyrrolidine-3,4-diol.

Molecular Properties

Compound Name(3R,4S)-1-[(4-fluoro-2-methylphenyl)methyl]pyrrolidine-3,4-diol
PubChem CID103887198
Molecular FormulaC12H16FNO2
Molecular Weight225.26 g/mol
Exact Mass225.12
IUPAC Name(3R,4S)-1-[(4-fluoro-2-methylphenyl)methyl]pyrrolidine-3,4-diol
SMILESCc1cc(F)ccc1CN1C[C@@H](O)[C@@H](O)C1
InChIInChI=1S/C12H16FNO2/c1-8-4-10(13)3-2-9(8)5-14-6-11(15)12(16)7-14/h2-4,11-12,15-16H,5-7H2,1H3/t11-,12+
InChIKeyGFRKOXZCHZGHRI-TXEJJXNPSA-N
XLogP0.67
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.26
LogP ≤ 50.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(4-fluoro-2-methylphenyl)methyl]-4-methylpyrrolidin-3-amine;hydrochloride
CID 120908869
[(3R,4R)-4-[(dimethylamino)methyl]-1-[(4-fluoro-2-methylphenyl)methyl]pyrrolidin-3-yl]methanol
CID 70741382
4-chloro-1-[(4-fluoro-2-methylphenyl)methyl]piperidine
CID 114349079
methyl 1-[(4-fluoro-2-methylphenyl)methyl]-4-methylpyrrolidine-3-carboxylate
CID 113346201
[1-[(4-fluoro-2-methylphenyl)methyl]pyrrolidin-3-yl]methanamine
CID 62134988
(3S)-1-[(4-fluoro-2-methylphenyl)methyl]piperidin-3-amine
CID 24904859
[4-[(4-fluoro-2-methylphenyl)methyl]-6,6-dimethylmorpholin-2-yl]methanol
CID 114779732
(4aS,7aS)-6-[(4-fluoro-2-methylphenyl)methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 113346131
methyl 1-[(4-fluoro-2-methylphenyl)methyl]piperidine-3-carboxylate
CID 113345079
methyl 4-[(4-fluoro-2-methylphenyl)methyl]morpholine-2-carboxylate
CID 115882746
ethyl (3R)-1-[(4-fluoro-2-methylphenyl)methyl]piperidine-3-carboxylate
CID 103885835
1-[1-[(4-fluoro-2-methylphenyl)methyl]piperidin-4-yl]-N-methylethanamine
CID 114345610

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-1-[(4-fluoro-2-methylphenyl)methyl]pyrrolidine-3,4-diol?
The IUPAC name of (3R,4S)-1-[(4-fluoro-2-methylphenyl)methyl]pyrrolidine-3,4-diol (CID 103887198) is (3R,4S)-1-[(4-fluoro-2-methylphenyl)methyl]pyrrolidine-3,4-diol.
What is the SMILES notation for (3R,4S)-1-[(4-fluoro-2-methylphenyl)methyl]pyrrolidine-3,4-diol?
The canonical SMILES for (3R,4S)-1-[(4-fluoro-2-methylphenyl)methyl]pyrrolidine-3,4-diol is Cc1cc(F)ccc1CN1C[C@@H](O)[C@@H](O)C1.
What is the InChIKey of (3R,4S)-1-[(4-fluoro-2-methylphenyl)methyl]pyrrolidine-3,4-diol?
The InChIKey is GFRKOXZCHZGHRI-TXEJJXNPSA-N. The full InChI is InChI=1S/C12H16FNO2/c1-8-4-10(13)3-2-9(8)5-14-6-11(15)12(16)7-14/h2-4,11-12,15-16H,5-7H2,1H3/t11-,12+.
What are the key properties of (3R,4S)-1-[(4-fluoro-2-methylphenyl)methyl]pyrrolidine-3,4-diol?
(3R,4S)-1-[(4-fluoro-2-methylphenyl)methyl]pyrrolidine-3,4-diol has a molecular weight of 225.26 g/mol, XLogP of 0.67, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-1-[(4-fluoro-2-methylphenyl)methyl]pyrrolidine-3,4-diol is sourced from PubChem (CID 103887198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).