(3R,5S)-5-[(1,2-dimethylpiperidin-3-yl)-hydroxymethyl]-1-methylpyrrolidin-3-ol

C13H26N2O2 — CID 54520751

IUPAC(3R,5S)-5-[(1,2-dimethylpiperidin-3-yl)-hydroxymethyl]-1-methylpyrrolidin-3-ol
SMILESCC1C(C(O)[C@@H]2C[C@@H](O)CN2C)CCCN1C
InChIInChI=1S/C13H26N2O2/c1-9-11(5-4-6-14(9)2)13(17)12-7-10(16)8-15(12)3/h9-13,16-17H,4-8H2,1-3H3/t9?,10-,11?,12+,13?/m1/s1
InChIKeyYPPUQTRBGANCKV-ZZPXGVNTSA-N
MW242.36 g/mol
LogP0.14
Rot. Bonds2

About (3R,5S)-5-[(1,2-dimethylpiperidin-3-yl)-hydroxymethyl]-1-methylpyrrolidin-3-ol

(3R,5S)-5-[(1,2-dimethylpiperidin-3-yl)-hydroxymethyl]-1-methylpyrrolidin-3-ol (PubChem CID 54520751) has the molecular formula C13H26N2O2 and a molecular weight of 242.36 g/mol. Its IUPAC name is (3R,5S)-5-[(1,2-dimethylpiperidin-3-yl)-hydroxymethyl]-1-methylpyrrolidin-3-ol.

Molecular Properties

Compound Name(3R,5S)-5-[(1,2-dimethylpiperidin-3-yl)-hydroxymethyl]-1-methylpyrrolidin-3-ol
PubChem CID54520751
Molecular FormulaC13H26N2O2
Molecular Weight242.36 g/mol
Exact Mass242.20
IUPAC Name(3R,5S)-5-[(1,2-dimethylpiperidin-3-yl)-hydroxymethyl]-1-methylpyrrolidin-3-ol
SMILESCC1C(C(O)[C@@H]2C[C@@H](O)CN2C)CCCN1C
InChIInChI=1S/C13H26N2O2/c1-9-11(5-4-6-14(9)2)13(17)12-7-10(16)8-15(12)3/h9-13,16-17H,4-8H2,1-3H3/t9?,10-,11?,12+,13?/m1/s1
InChIKeyYPPUQTRBGANCKV-ZZPXGVNTSA-N
XLogP0.14
TPSA46.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.36
LogP ≤ 50.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R,5S)-5-[(1,2-dimethylpiperidin-3-yl)-hydroxymethyl]-1-methylpyrrolidin-3-ol?
The IUPAC name of (3R,5S)-5-[(1,2-dimethylpiperidin-3-yl)-hydroxymethyl]-1-methylpyrrolidin-3-ol (CID 54520751) is (3R,5S)-5-[(1,2-dimethylpiperidin-3-yl)-hydroxymethyl]-1-methylpyrrolidin-3-ol.
What is the SMILES notation for (3R,5S)-5-[(1,2-dimethylpiperidin-3-yl)-hydroxymethyl]-1-methylpyrrolidin-3-ol?
The canonical SMILES for (3R,5S)-5-[(1,2-dimethylpiperidin-3-yl)-hydroxymethyl]-1-methylpyrrolidin-3-ol is CC1C(C(O)[C@@H]2C[C@@H](O)CN2C)CCCN1C.
What is the InChIKey of (3R,5S)-5-[(1,2-dimethylpiperidin-3-yl)-hydroxymethyl]-1-methylpyrrolidin-3-ol?
The InChIKey is YPPUQTRBGANCKV-ZZPXGVNTSA-N. The full InChI is InChI=1S/C13H26N2O2/c1-9-11(5-4-6-14(9)2)13(17)12-7-10(16)8-15(12)3/h9-13,16-17H,4-8H2,1-3H3/t9?,10-,11?,12+,13?/m1/s1.
What are the key properties of (3R,5S)-5-[(1,2-dimethylpiperidin-3-yl)-hydroxymethyl]-1-methylpyrrolidin-3-ol?
(3R,5S)-5-[(1,2-dimethylpiperidin-3-yl)-hydroxymethyl]-1-methylpyrrolidin-3-ol has a molecular weight of 242.36 g/mol, XLogP of 0.14, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-5-[(1,2-dimethylpiperidin-3-yl)-hydroxymethyl]-1-methylpyrrolidin-3-ol is sourced from PubChem (CID 54520751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).