[(3R,4R)-4-[(dimethylamino)methyl]-1-[(4-fluoro-2-methylphenyl)methyl]pyrrolidin-3-yl]methanol

C16H25FN2O — CID 70741382

IUPAC[(3R,4R)-4-[(dimethylamino)methyl]-1-[(4-fluoro-2-methylphenyl)methyl]pyrrolidin-3-yl]methanol
SMILESCc1cc(F)ccc1CN1C[C@@H](CN(C)C)[C@@H](CO)C1
InChIInChI=1S/C16H25FN2O/c1-12-6-16(17)5-4-13(12)8-19-9-14(7-18(2)3)15(10-19)11-20/h4-6,14-15,20H,7-11H2,1-3H3/t14-,15-/m1/s1
InChIKeyCWNGEOVUHGJSSH-HUUCEWRRSA-N
MW280.39 g/mol
LogP1.74
Rot. Bonds5

About [(3R,4R)-4-[(dimethylamino)methyl]-1-[(4-fluoro-2-methylphenyl)methyl]pyrrolidin-3-yl]methanol

[(3R,4R)-4-[(dimethylamino)methyl]-1-[(4-fluoro-2-methylphenyl)methyl]pyrrolidin-3-yl]methanol (PubChem CID 70741382) has the molecular formula C16H25FN2O and a molecular weight of 280.39 g/mol. Its IUPAC name is [(3R,4R)-4-[(dimethylamino)methyl]-1-[(4-fluoro-2-methylphenyl)methyl]pyrrolidin-3-yl]methanol.

Molecular Properties

Compound Name[(3R,4R)-4-[(dimethylamino)methyl]-1-[(4-fluoro-2-methylphenyl)methyl]pyrrolidin-3-yl]methanol
PubChem CID70741382
Molecular FormulaC16H25FN2O
Molecular Weight280.39 g/mol
Exact Mass280.20
IUPAC Name[(3R,4R)-4-[(dimethylamino)methyl]-1-[(4-fluoro-2-methylphenyl)methyl]pyrrolidin-3-yl]methanol
SMILESCc1cc(F)ccc1CN1C[C@@H](CN(C)C)[C@@H](CO)C1
InChIInChI=1S/C16H25FN2O/c1-12-6-16(17)5-4-13(12)8-19-9-14(7-18(2)3)15(10-19)11-20/h4-6,14-15,20H,7-11H2,1-3H3/t14-,15-/m1/s1
InChIKeyCWNGEOVUHGJSSH-HUUCEWRRSA-N
XLogP1.74
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.39
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(3R,4R)-4-[(dimethylamino)methyl]-1-[(4-methoxy-2-methylphenyl)methyl]pyrrolidin-3-yl]methanol
CID 70737753
[(3R,4R)-4-[(dimethylamino)methyl]-1-[(2-fluorophenyl)methyl]pyrrolidin-3-yl]methanol
CID 70704457
(3R,4S)-1-[(4-fluoro-2-methylphenyl)methyl]pyrrolidine-3,4-diol
CID 103887198
[(3R,4R)-4-[(dimethylamino)methyl]-1-[(3-methylphenyl)methyl]pyrrolidin-3-yl]methanol
CID 70785359
1-[(4-fluoro-2-methylphenyl)methyl]-4-methylpyrrolidin-3-amine;hydrochloride
CID 120908869
[4-[(4-fluoro-2-methylphenyl)methyl]-6,6-dimethylmorpholin-2-yl]methanol
CID 114779732
[(3R,4R)-4-[[ethyl(methyl)amino]methyl]-1-[(2,3,4-trifluorophenyl)methyl]pyrrolidin-3-yl]methanol
CID 70736956
[(3R,4R)-1-[(4-chloro-2-fluorophenyl)methyl]-4-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidin-3-yl]methanol
CID 70748852
4-chloro-1-[(4-fluoro-2-methylphenyl)methyl]piperidine
CID 114349079
methyl 1-[(4-fluoro-2-methylphenyl)methyl]-4-methylpyrrolidine-3-carboxylate
CID 113346201
2-[[(3R,4R)-1-[(2,4-dichlorophenyl)methyl]-4-(hydroxymethyl)pyrrolidin-3-yl]methyl-methylamino]ethanol
CID 70766428
[1-[(4-fluoro-2-methylphenyl)methyl]pyrrolidin-3-yl]methanamine
CID 62134988

Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-4-[(dimethylamino)methyl]-1-[(4-fluoro-2-methylphenyl)methyl]pyrrolidin-3-yl]methanol?
The IUPAC name of [(3R,4R)-4-[(dimethylamino)methyl]-1-[(4-fluoro-2-methylphenyl)methyl]pyrrolidin-3-yl]methanol (CID 70741382) is [(3R,4R)-4-[(dimethylamino)methyl]-1-[(4-fluoro-2-methylphenyl)methyl]pyrrolidin-3-yl]methanol.
What is the SMILES notation for [(3R,4R)-4-[(dimethylamino)methyl]-1-[(4-fluoro-2-methylphenyl)methyl]pyrrolidin-3-yl]methanol?
The canonical SMILES for [(3R,4R)-4-[(dimethylamino)methyl]-1-[(4-fluoro-2-methylphenyl)methyl]pyrrolidin-3-yl]methanol is Cc1cc(F)ccc1CN1C[C@@H](CN(C)C)[C@@H](CO)C1.
What is the InChIKey of [(3R,4R)-4-[(dimethylamino)methyl]-1-[(4-fluoro-2-methylphenyl)methyl]pyrrolidin-3-yl]methanol?
The InChIKey is CWNGEOVUHGJSSH-HUUCEWRRSA-N. The full InChI is InChI=1S/C16H25FN2O/c1-12-6-16(17)5-4-13(12)8-19-9-14(7-18(2)3)15(10-19)11-20/h4-6,14-15,20H,7-11H2,1-3H3/t14-,15-/m1/s1.
What are the key properties of [(3R,4R)-4-[(dimethylamino)methyl]-1-[(4-fluoro-2-methylphenyl)methyl]pyrrolidin-3-yl]methanol?
[(3R,4R)-4-[(dimethylamino)methyl]-1-[(4-fluoro-2-methylphenyl)methyl]pyrrolidin-3-yl]methanol has a molecular weight of 280.39 g/mol, XLogP of 1.74, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R)-4-[(dimethylamino)methyl]-1-[(4-fluoro-2-methylphenyl)methyl]pyrrolidin-3-yl]methanol is sourced from PubChem (CID 70741382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).