[1-[[(3R,4R)-1-[(3-fluoro-5-methylphenyl)methyl]-4-(hydroxymethyl)pyrrolidin-3-yl]methyl]piperidin-4-yl]methanol

C20H31FN2O2 — CID 72878019

IUPAC[1-[[(3R,4R)-1-[(3-fluoro-5-methylphenyl)methyl]-4-(hydroxymethyl)pyrrolidin-3-yl]methyl]piperidin-4-yl]methanol
SMILESCc1cc(F)cc(CN2C[C@@H](CN3CCC(CO)CC3)[C@@H](CO)C2)c1
InChIInChI=1S/C20H31FN2O2/c1-15-6-17(8-20(21)7-15)9-23-11-18(19(12-23)14-25)10-22-4-2-16(13-24)3-5-22/h6-8,16,18-19,24-25H,2-5,9-14H2,1H3/t18-,19-/m1/s1
InChIKeyRNSMMCMQZHGMOH-RTBURBONSA-N
MW350.48 g/mol
LogP1.88
Rot. Bonds6

About [1-[[(3R,4R)-1-[(3-fluoro-5-methylphenyl)methyl]-4-(hydroxymethyl)pyrrolidin-3-yl]methyl]piperidin-4-yl]methanol

[1-[[(3R,4R)-1-[(3-fluoro-5-methylphenyl)methyl]-4-(hydroxymethyl)pyrrolidin-3-yl]methyl]piperidin-4-yl]methanol (PubChem CID 72878019) has the molecular formula C20H31FN2O2 and a molecular weight of 350.48 g/mol. Its IUPAC name is [1-[[(3R,4R)-1-[(3-fluoro-5-methylphenyl)methyl]-4-(hydroxymethyl)pyrrolidin-3-yl]methyl]piperidin-4-yl]methanol.

Molecular Properties

Compound Name[1-[[(3R,4R)-1-[(3-fluoro-5-methylphenyl)methyl]-4-(hydroxymethyl)pyrrolidin-3-yl]methyl]piperidin-4-yl]methanol
PubChem CID72878019
Molecular FormulaC20H31FN2O2
Molecular Weight350.48 g/mol
Exact Mass350.24
IUPAC Name[1-[[(3R,4R)-1-[(3-fluoro-5-methylphenyl)methyl]-4-(hydroxymethyl)pyrrolidin-3-yl]methyl]piperidin-4-yl]methanol
SMILESCc1cc(F)cc(CN2C[C@@H](CN3CCC(CO)CC3)[C@@H](CO)C2)c1
InChIInChI=1S/C20H31FN2O2/c1-15-6-17(8-20(21)7-15)9-23-11-18(19(12-23)14-25)10-22-4-2-16(13-24)3-5-22/h6-8,16,18-19,24-25H,2-5,9-14H2,1H3/t18-,19-/m1/s1
InChIKeyRNSMMCMQZHGMOH-RTBURBONSA-N
XLogP1.88
TPSA46.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.48
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[1-[[(3S,4S)-4-(hydroxymethyl)-1-[(3-methylsulfanylphenyl)methyl]pyrrolidin-3-yl]methyl]piperidin-4-yl]methanol
CID 133125853
[1-[[(3R,4R)-4-(hydroxymethyl)-1-[(2-methoxy-3,5-dimethylphenyl)methyl]pyrrolidin-3-yl]methyl]piperidin-4-yl]methanol
CID 72904268
(3R,4R)-1-[(3,5-difluorophenyl)methyl]-3-(hydroxymethyl)piperidin-4-ol
CID 134702526
1-[(3-fluoro-5-methylphenyl)methyl]piperidine-4-carboxylic acid
CID 4022885
[1-benzyl-4-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]pyrrolidin-3-yl]methanol
CID 18723469
1-[[(3R,4R)-1-(furan-3-ylmethyl)-4-(hydroxymethyl)pyrrolidin-3-yl]methyl]piperidin-4-ol
CID 72863464
3-(chloromethyl)-1-[(3,5-dimethylphenyl)methyl]pyrrolidine
CID 63388705
[1-[(3-fluoro-5-nitrophenyl)methyl]pyrrolidin-3-yl]methanol
CID 112649123
[1-[[1-(4-cyclobutyl-6-methylpyrimidin-2-yl)-4-(hydroxymethyl)pyrrolidin-3-yl]methyl]piperidin-4-yl]methanol
CID 156606235
[1-[[(3R,4R)-1-(4-cyclobutyl-6-methylpyrimidin-2-yl)-4-(hydroxymethyl)pyrrolidin-3-yl]methyl]piperidin-4-yl]methanol
CID 72925052
3-fluoro-5-[[3-(hydroxymethyl)pyrrolidin-1-yl]methyl]benzenecarboximidamide
CID 112625806
[1-[[3-[(dimethylamino)methyl]phenyl]methyl]-4-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]methanol
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Frequently Asked Questions

What is the IUPAC name of [1-[[(3R,4R)-1-[(3-fluoro-5-methylphenyl)methyl]-4-(hydroxymethyl)pyrrolidin-3-yl]methyl]piperidin-4-yl]methanol?
The IUPAC name of [1-[[(3R,4R)-1-[(3-fluoro-5-methylphenyl)methyl]-4-(hydroxymethyl)pyrrolidin-3-yl]methyl]piperidin-4-yl]methanol (CID 72878019) is [1-[[(3R,4R)-1-[(3-fluoro-5-methylphenyl)methyl]-4-(hydroxymethyl)pyrrolidin-3-yl]methyl]piperidin-4-yl]methanol.
What is the SMILES notation for [1-[[(3R,4R)-1-[(3-fluoro-5-methylphenyl)methyl]-4-(hydroxymethyl)pyrrolidin-3-yl]methyl]piperidin-4-yl]methanol?
The canonical SMILES for [1-[[(3R,4R)-1-[(3-fluoro-5-methylphenyl)methyl]-4-(hydroxymethyl)pyrrolidin-3-yl]methyl]piperidin-4-yl]methanol is Cc1cc(F)cc(CN2C[C@@H](CN3CCC(CO)CC3)[C@@H](CO)C2)c1.
What is the InChIKey of [1-[[(3R,4R)-1-[(3-fluoro-5-methylphenyl)methyl]-4-(hydroxymethyl)pyrrolidin-3-yl]methyl]piperidin-4-yl]methanol?
The InChIKey is RNSMMCMQZHGMOH-RTBURBONSA-N. The full InChI is InChI=1S/C20H31FN2O2/c1-15-6-17(8-20(21)7-15)9-23-11-18(19(12-23)14-25)10-22-4-2-16(13-24)3-5-22/h6-8,16,18-19,24-25H,2-5,9-14H2,1H3/t18-,19-/m1/s1.
What are the key properties of [1-[[(3R,4R)-1-[(3-fluoro-5-methylphenyl)methyl]-4-(hydroxymethyl)pyrrolidin-3-yl]methyl]piperidin-4-yl]methanol?
[1-[[(3R,4R)-1-[(3-fluoro-5-methylphenyl)methyl]-4-(hydroxymethyl)pyrrolidin-3-yl]methyl]piperidin-4-yl]methanol has a molecular weight of 350.48 g/mol, XLogP of 1.88, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[(3R,4R)-1-[(3-fluoro-5-methylphenyl)methyl]-4-(hydroxymethyl)pyrrolidin-3-yl]methyl]piperidin-4-yl]methanol is sourced from PubChem (CID 72878019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).