(2S)-1-[(2S)-2-(piperidin-1-ylmethyl)pyrrolidin-1-yl]-3-(2,3,6-trimethylphenoxy)propan-2-ol

C22H36N2O2 — CID 124795003

IUPAC(2S)-1-[(2S)-2-(piperidin-1-ylmethyl)pyrrolidin-1-yl]-3-(2,3,6-trimethylphenoxy)propan-2-ol
SMILESCc1ccc(C)c(OC[C@@H](O)CN2CCC[C@H]2CN2CCCCC2)c1C
InChIInChI=1S/C22H36N2O2/c1-17-9-10-18(2)22(19(17)3)26-16-21(25)15-24-13-7-8-20(24)14-23-11-5-4-6-12-23/h9-10,20-21,25H,4-8,11-16H2,1-3H3/t20-,21-/m0/s1
InChIKeyPKZURFJEPBCFTR-SFTDATJTSA-N
MW360.54 g/mol
LogP3.30
Rot. Bonds7

About (2S)-1-[(2S)-2-(piperidin-1-ylmethyl)pyrrolidin-1-yl]-3-(2,3,6-trimethylphenoxy)propan-2-ol

(2S)-1-[(2S)-2-(piperidin-1-ylmethyl)pyrrolidin-1-yl]-3-(2,3,6-trimethylphenoxy)propan-2-ol (PubChem CID 124795003) has the molecular formula C22H36N2O2 and a molecular weight of 360.54 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-(piperidin-1-ylmethyl)pyrrolidin-1-yl]-3-(2,3,6-trimethylphenoxy)propan-2-ol.

Molecular Properties

Compound Name(2S)-1-[(2S)-2-(piperidin-1-ylmethyl)pyrrolidin-1-yl]-3-(2,3,6-trimethylphenoxy)propan-2-ol
PubChem CID124795003
Molecular FormulaC22H36N2O2
Molecular Weight360.54 g/mol
Exact Mass360.28
IUPAC Name(2S)-1-[(2S)-2-(piperidin-1-ylmethyl)pyrrolidin-1-yl]-3-(2,3,6-trimethylphenoxy)propan-2-ol
SMILESCc1ccc(C)c(OC[C@@H](O)CN2CCC[C@H]2CN2CCCCC2)c1C
InChIInChI=1S/C22H36N2O2/c1-17-9-10-18(2)22(19(17)3)26-16-21(25)15-24-13-7-8-20(24)14-23-11-5-4-6-12-23/h9-10,20-21,25H,4-8,11-16H2,1-3H3/t20-,21-/m0/s1
InChIKeyPKZURFJEPBCFTR-SFTDATJTSA-N
XLogP3.30
TPSA35.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.54
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S)-1-[(2S)-2-(piperidin-1-ylmethyl)pyrrolidin-1-yl]-3-(2,3,6-trimethylphenoxy)propan-2-ol with MolForge

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Related Compounds

1-(4-fluorophenoxy)-3-[2-(piperidin-1-ylmethyl)pyrrolidin-1-yl]propan-2-ol
CID 110929763
1-[2-hydroxy-3-(2,3,6-trimethylphenoxy)propyl]pyrrolidine-2-carboxamide
CID 75402215
(2R)-1-[(3S)-3-pyrrolidin-1-ylpiperidin-1-yl]-3-(2,3,6-trimethylphenoxy)propan-2-ol
CID 97005567
1-(4-cyclopentylpiperazin-1-yl)-3-(2,3,6-trimethylphenoxy)propan-2-ol
CID 110887797
1-(4-methylphenoxy)-3-[2-(morpholin-4-ylmethyl)piperidin-1-yl]propan-2-ol
CID 111114259
2-[2-hydroxy-3-(2,3,6-trimethylphenoxy)propyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione
CID 47015597
1-(2-benzylpyrrolidin-1-yl)-3-(2-methylphenoxy)propan-2-ol
CID 134033749
(2R)-1-methoxy-3-[(2S)-2-(morpholin-4-ylmethyl)piperidin-1-yl]propan-2-ol
CID 129381040
(2R)-1-[(2S)-2-[(4-methylpyrazol-1-yl)methyl]piperidin-1-yl]-3-phenoxypropan-2-ol
CID 100841531
1-(1,2,4-triazol-4-yl)-3-(2,3,6-trimethylphenoxy)propan-2-ol
CID 110877250
(2R)-1-(2,6-dimethylphenoxy)-3-[[(2R)-1-ethylpyrrolidin-2-yl]methylamino]propan-2-ol
CID 6358994
(2S)-1-(2,6-dimethylphenoxy)-3-[(2S)-2-(4-fluorophenyl)pyrrolidin-1-yl]propan-2-ol
CID 124725003

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-(piperidin-1-ylmethyl)pyrrolidin-1-yl]-3-(2,3,6-trimethylphenoxy)propan-2-ol?
The IUPAC name of (2S)-1-[(2S)-2-(piperidin-1-ylmethyl)pyrrolidin-1-yl]-3-(2,3,6-trimethylphenoxy)propan-2-ol (CID 124795003) is (2S)-1-[(2S)-2-(piperidin-1-ylmethyl)pyrrolidin-1-yl]-3-(2,3,6-trimethylphenoxy)propan-2-ol.
What is the SMILES notation for (2S)-1-[(2S)-2-(piperidin-1-ylmethyl)pyrrolidin-1-yl]-3-(2,3,6-trimethylphenoxy)propan-2-ol?
The canonical SMILES for (2S)-1-[(2S)-2-(piperidin-1-ylmethyl)pyrrolidin-1-yl]-3-(2,3,6-trimethylphenoxy)propan-2-ol is Cc1ccc(C)c(OC[C@@H](O)CN2CCC[C@H]2CN2CCCCC2)c1C.
What is the InChIKey of (2S)-1-[(2S)-2-(piperidin-1-ylmethyl)pyrrolidin-1-yl]-3-(2,3,6-trimethylphenoxy)propan-2-ol?
The InChIKey is PKZURFJEPBCFTR-SFTDATJTSA-N. The full InChI is InChI=1S/C22H36N2O2/c1-17-9-10-18(2)22(19(17)3)26-16-21(25)15-24-13-7-8-20(24)14-23-11-5-4-6-12-23/h9-10,20-21,25H,4-8,11-16H2,1-3H3/t20-,21-/m0/s1.
What are the key properties of (2S)-1-[(2S)-2-(piperidin-1-ylmethyl)pyrrolidin-1-yl]-3-(2,3,6-trimethylphenoxy)propan-2-ol?
(2S)-1-[(2S)-2-(piperidin-1-ylmethyl)pyrrolidin-1-yl]-3-(2,3,6-trimethylphenoxy)propan-2-ol has a molecular weight of 360.54 g/mol, XLogP of 3.30, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-2-(piperidin-1-ylmethyl)pyrrolidin-1-yl]-3-(2,3,6-trimethylphenoxy)propan-2-ol is sourced from PubChem (CID 124795003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).