(3R,4R)-1-[4-(hydroxymethyl)-1,3-thiazol-2-yl]-3,4-dimethylpyrrolidin-3-ol

C10H16N2O2S — CID 72859788

IUPAC(3R,4R)-1-[4-(hydroxymethyl)-1,3-thiazol-2-yl]-3,4-dimethylpyrrolidin-3-ol
SMILESC[C@@H]1CN(c2nc(CO)cs2)C[C@]1(C)O
InChIInChI=1S/C10H16N2O2S/c1-7-3-12(6-10(7,2)14)9-11-8(4-13)5-15-9/h5,7,13-14H,3-4,6H2,1-2H3/t7-,10+/m1/s1
InChIKeyLCCLFGGGSHJVKR-XCBNKYQSSA-N
MW228.32 g/mol
LogP0.84
Rot. Bonds2

About (3R,4R)-1-[4-(hydroxymethyl)-1,3-thiazol-2-yl]-3,4-dimethylpyrrolidin-3-ol

(3R,4R)-1-[4-(hydroxymethyl)-1,3-thiazol-2-yl]-3,4-dimethylpyrrolidin-3-ol (PubChem CID 72859788) has the molecular formula C10H16N2O2S and a molecular weight of 228.32 g/mol. Its IUPAC name is (3R,4R)-1-[4-(hydroxymethyl)-1,3-thiazol-2-yl]-3,4-dimethylpyrrolidin-3-ol.

Molecular Properties

Compound Name(3R,4R)-1-[4-(hydroxymethyl)-1,3-thiazol-2-yl]-3,4-dimethylpyrrolidin-3-ol
PubChem CID72859788
Molecular FormulaC10H16N2O2S
Molecular Weight228.32 g/mol
Exact Mass228.09
IUPAC Name(3R,4R)-1-[4-(hydroxymethyl)-1,3-thiazol-2-yl]-3,4-dimethylpyrrolidin-3-ol
SMILESC[C@@H]1CN(c2nc(CO)cs2)C[C@]1(C)O
InChIInChI=1S/C10H16N2O2S/c1-7-3-12(6-10(7,2)14)9-11-8(4-13)5-15-9/h5,7,13-14H,3-4,6H2,1-2H3/t7-,10+/m1/s1
InChIKeyLCCLFGGGSHJVKR-XCBNKYQSSA-N
XLogP0.84
TPSA56.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.32
LogP ≤ 50.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R,4R)-1-[4-(hydroxymethyl)-1,3-thiazol-2-yl]-3,4-dimethylpyrrolidin-3-ol?
The IUPAC name of (3R,4R)-1-[4-(hydroxymethyl)-1,3-thiazol-2-yl]-3,4-dimethylpyrrolidin-3-ol (CID 72859788) is (3R,4R)-1-[4-(hydroxymethyl)-1,3-thiazol-2-yl]-3,4-dimethylpyrrolidin-3-ol.
What is the SMILES notation for (3R,4R)-1-[4-(hydroxymethyl)-1,3-thiazol-2-yl]-3,4-dimethylpyrrolidin-3-ol?
The canonical SMILES for (3R,4R)-1-[4-(hydroxymethyl)-1,3-thiazol-2-yl]-3,4-dimethylpyrrolidin-3-ol is C[C@@H]1CN(c2nc(CO)cs2)C[C@]1(C)O.
What is the InChIKey of (3R,4R)-1-[4-(hydroxymethyl)-1,3-thiazol-2-yl]-3,4-dimethylpyrrolidin-3-ol?
The InChIKey is LCCLFGGGSHJVKR-XCBNKYQSSA-N. The full InChI is InChI=1S/C10H16N2O2S/c1-7-3-12(6-10(7,2)14)9-11-8(4-13)5-15-9/h5,7,13-14H,3-4,6H2,1-2H3/t7-,10+/m1/s1.
What are the key properties of (3R,4R)-1-[4-(hydroxymethyl)-1,3-thiazol-2-yl]-3,4-dimethylpyrrolidin-3-ol?
(3R,4R)-1-[4-(hydroxymethyl)-1,3-thiazol-2-yl]-3,4-dimethylpyrrolidin-3-ol has a molecular weight of 228.32 g/mol, XLogP of 0.84, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-1-[4-(hydroxymethyl)-1,3-thiazol-2-yl]-3,4-dimethylpyrrolidin-3-ol is sourced from PubChem (CID 72859788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).