(3R,4R)-1-[1-(4-fluoro-2-methylphenyl)piperidin-4-yl]-3,4-dimethylpyrrolidin-3-ol

C18H27FN2O — CID 72923648

IUPAC(3R,4R)-1-[1-(4-fluoro-2-methylphenyl)piperidin-4-yl]-3,4-dimethylpyrrolidin-3-ol
SMILESCc1cc(F)ccc1N1CCC(N2C[C@@H](C)[C@@](C)(O)C2)CC1
InChIInChI=1S/C18H27FN2O/c1-13-10-15(19)4-5-17(13)20-8-6-16(7-9-20)21-11-14(2)18(3,22)12-21/h4-5,10,14,16,22H,6-9,11-12H2,1-3H3/t14-,18+/m1/s1
InChIKeyATYVHAROSMGTAD-KDOFPFPSSA-N
MW306.42 g/mol
LogP2.81
Rot. Bonds2

About (3R,4R)-1-[1-(4-fluoro-2-methylphenyl)piperidin-4-yl]-3,4-dimethylpyrrolidin-3-ol

(3R,4R)-1-[1-(4-fluoro-2-methylphenyl)piperidin-4-yl]-3,4-dimethylpyrrolidin-3-ol (PubChem CID 72923648) has the molecular formula C18H27FN2O and a molecular weight of 306.42 g/mol. Its IUPAC name is (3R,4R)-1-[1-(4-fluoro-2-methylphenyl)piperidin-4-yl]-3,4-dimethylpyrrolidin-3-ol.

Molecular Properties

Compound Name(3R,4R)-1-[1-(4-fluoro-2-methylphenyl)piperidin-4-yl]-3,4-dimethylpyrrolidin-3-ol
PubChem CID72923648
Molecular FormulaC18H27FN2O
Molecular Weight306.42 g/mol
Exact Mass306.21
IUPAC Name(3R,4R)-1-[1-(4-fluoro-2-methylphenyl)piperidin-4-yl]-3,4-dimethylpyrrolidin-3-ol
SMILESCc1cc(F)ccc1N1CCC(N2C[C@@H](C)[C@@](C)(O)C2)CC1
InChIInChI=1S/C18H27FN2O/c1-13-10-15(19)4-5-17(13)20-8-6-16(7-9-20)21-11-14(2)18(3,22)12-21/h4-5,10,14,16,22H,6-9,11-12H2,1-3H3/t14-,18+/m1/s1
InChIKeyATYVHAROSMGTAD-KDOFPFPSSA-N
XLogP2.81
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.42
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-fluoro-4-[(2S,3S)-3-hydroxy-2,3-dimethylpyrrolidin-1-yl]-3-methylbenzonitrile
CID 24986664
{(3R*,4R*)-4-[(dimethylamino)methyl]-1-[1-(4-fluoro-2-methylphenyl)piperidin-4-yl]pyrrolidin-3-yl}methanol
CID 70767794
1-[2-(1-Aminoethyl)-4-fluorophenyl]piperidin-4-ol
CID 43188858
3-{[4-(2,5-Dimethylphenyl)piperazin-1-YL]methyl}pyrrolidin-3-OL
CID 70711954
3-({[2-(3,4-dihydroquinolin-1(2H)-yl)ethyl]amino}methyl)pyrrolidin-3-ol
CID 70719541
{(3R*,4R*)-4-[(dimethylamino)methyl]-1-[1-(4-methylphenyl)piperidin-4-yl]pyrrolidin-3-yl}methanol
CID 70788709
(3R*,4S*)-1'-(2-fluorophenyl)-3,4-dimethyl-1,4'-bipiperidin-4-ol
CID 72858332
(3R*,4R*)-1-[1-(2-fluorophenyl)-4-piperidinyl]-3,4-dimethyl-3-pyrrolidinol
CID 72893871
4-Piperidinol, 3-[4-(2-fluorophenyl)-1-piperazinyl]-4-methyl-1-(phenylmethyl)-, (4S)-
CID 91733843
4-[(2S,3S)-3-ethyl-3-hydroxy-2-methylpyrrolidin-1-yl]-2,6-difluorobenzonitrile
CID 24808574
2-fluoro-4-[(2S,3S)-3-hydroxy-2,3-dimethylpyrrolidin-1-yl]benzonitrile
CID 24986663
4-[(2S,3R)-3-cyclopropyl-3-hydroxy-2-methylpyrrolidin-1-yl]-2-fluorobenzonitrile
CID 24986666

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-1-[1-(4-fluoro-2-methylphenyl)piperidin-4-yl]-3,4-dimethylpyrrolidin-3-ol?
The IUPAC name of (3R,4R)-1-[1-(4-fluoro-2-methylphenyl)piperidin-4-yl]-3,4-dimethylpyrrolidin-3-ol (CID 72923648) is (3R,4R)-1-[1-(4-fluoro-2-methylphenyl)piperidin-4-yl]-3,4-dimethylpyrrolidin-3-ol.
What is the SMILES notation for (3R,4R)-1-[1-(4-fluoro-2-methylphenyl)piperidin-4-yl]-3,4-dimethylpyrrolidin-3-ol?
The canonical SMILES for (3R,4R)-1-[1-(4-fluoro-2-methylphenyl)piperidin-4-yl]-3,4-dimethylpyrrolidin-3-ol is Cc1cc(F)ccc1N1CCC(N2C[C@@H](C)[C@@](C)(O)C2)CC1.
What is the InChIKey of (3R,4R)-1-[1-(4-fluoro-2-methylphenyl)piperidin-4-yl]-3,4-dimethylpyrrolidin-3-ol?
The InChIKey is ATYVHAROSMGTAD-KDOFPFPSSA-N. The full InChI is InChI=1S/C18H27FN2O/c1-13-10-15(19)4-5-17(13)20-8-6-16(7-9-20)21-11-14(2)18(3,22)12-21/h4-5,10,14,16,22H,6-9,11-12H2,1-3H3/t14-,18+/m1/s1.
What are the key properties of (3R,4R)-1-[1-(4-fluoro-2-methylphenyl)piperidin-4-yl]-3,4-dimethylpyrrolidin-3-ol?
(3R,4R)-1-[1-(4-fluoro-2-methylphenyl)piperidin-4-yl]-3,4-dimethylpyrrolidin-3-ol has a molecular weight of 306.42 g/mol, XLogP of 2.81, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-1-[1-(4-fluoro-2-methylphenyl)piperidin-4-yl]-3,4-dimethylpyrrolidin-3-ol is sourced from PubChem (CID 72923648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).