(3S,5S)-5-(hydroxymethyl)-1-[(2-propan-2-yl-1,3-thiazol-5-yl)methyl]pyrrolidin-3-ol

C12H20N2O2S — CID 167808695

IUPAC(3S,5S)-5-(hydroxymethyl)-1-[(2-propan-2-yl-1,3-thiazol-5-yl)methyl]pyrrolidin-3-ol
SMILESCC(C)c1ncc(CN2C[C@@H](O)C[C@H]2CO)s1
InChIInChI=1S/C12H20N2O2S/c1-8(2)12-13-4-11(17-12)6-14-5-10(16)3-9(14)7-15/h4,8-10,15-16H,3,5-7H2,1-2H3/t9-,10-/m0/s1
InChIKeyDMSOVRQXRHYLRR-UWVGGRQHSA-N
MW256.37 g/mol
LogP1.19
Rot. Bonds4

About (3S,5S)-5-(hydroxymethyl)-1-[(2-propan-2-yl-1,3-thiazol-5-yl)methyl]pyrrolidin-3-ol

(3S,5S)-5-(hydroxymethyl)-1-[(2-propan-2-yl-1,3-thiazol-5-yl)methyl]pyrrolidin-3-ol (PubChem CID 167808695) has the molecular formula C12H20N2O2S and a molecular weight of 256.37 g/mol. Its IUPAC name is (3S,5S)-5-(hydroxymethyl)-1-[(2-propan-2-yl-1,3-thiazol-5-yl)methyl]pyrrolidin-3-ol.

Molecular Properties

Compound Name(3S,5S)-5-(hydroxymethyl)-1-[(2-propan-2-yl-1,3-thiazol-5-yl)methyl]pyrrolidin-3-ol
PubChem CID167808695
Molecular FormulaC12H20N2O2S
Molecular Weight256.37 g/mol
Exact Mass256.12
IUPAC Name(3S,5S)-5-(hydroxymethyl)-1-[(2-propan-2-yl-1,3-thiazol-5-yl)methyl]pyrrolidin-3-ol
SMILESCC(C)c1ncc(CN2C[C@@H](O)C[C@H]2CO)s1
InChIInChI=1S/C12H20N2O2S/c1-8(2)12-13-4-11(17-12)6-14-5-10(16)3-9(14)7-15/h4,8-10,15-16H,3,5-7H2,1-2H3/t9-,10-/m0/s1
InChIKeyDMSOVRQXRHYLRR-UWVGGRQHSA-N
XLogP1.19
TPSA56.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.37
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3S,5S)-5-(hydroxymethyl)-1-[(2-propan-2-yl-1,3-thiazol-5-yl)methyl]pyrrolidin-3-ol with MolForge

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Related Compounds

[(2S,4S)-4-fluoro-1-(1,3-thiazol-5-ylmethyl)pyrrolidin-2-yl]methanol
CID 167971237
5-[[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1,3-thiazole
CID 141207783
5-[[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1,3-thiazole
CID 141485080
2-[5-[(4-Hydroxy-2-methylpyrrolidin-1-yl)methyl]-1,3-thiazol-2-yl]acetamide
CID 155046861
2-[5-[[(2S,4R)-4-hydroxy-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide
CID 155046863
(2S,4R)-1-[(2-tert-butyl-1,3-thiazol-5-yl)methyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 156060726
(3R,5S)-5-methyl-1-(1,3-thiazol-5-ylmethyl)pyrrolidin-3-ol
CID 171774639
N-methyl-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-1-(oxolan-2-yl)methanamine
CID 53523798
2-[(2-Methyl-1,3-thiazol-5-yl)methylamino]cyclopentan-1-ol
CID 61280632
[(2R)-1-[(2-methyl-1,3-thiazol-5-yl)methyl]pyrrolidin-2-yl]methanol
CID 62735343
1-[(2-Methyl-1,3-thiazol-5-yl)methyl]pyrrolidin-3-ol
CID 63018904
[1-[(2-Methyl-1,3-thiazol-5-yl)methyl]piperidin-3-yl]methanol
CID 63021012

Frequently Asked Questions

What is the IUPAC name of (3S,5S)-5-(hydroxymethyl)-1-[(2-propan-2-yl-1,3-thiazol-5-yl)methyl]pyrrolidin-3-ol?
The IUPAC name of (3S,5S)-5-(hydroxymethyl)-1-[(2-propan-2-yl-1,3-thiazol-5-yl)methyl]pyrrolidin-3-ol (CID 167808695) is (3S,5S)-5-(hydroxymethyl)-1-[(2-propan-2-yl-1,3-thiazol-5-yl)methyl]pyrrolidin-3-ol.
What is the SMILES notation for (3S,5S)-5-(hydroxymethyl)-1-[(2-propan-2-yl-1,3-thiazol-5-yl)methyl]pyrrolidin-3-ol?
The canonical SMILES for (3S,5S)-5-(hydroxymethyl)-1-[(2-propan-2-yl-1,3-thiazol-5-yl)methyl]pyrrolidin-3-ol is CC(C)c1ncc(CN2C[C@@H](O)C[C@H]2CO)s1.
What is the InChIKey of (3S,5S)-5-(hydroxymethyl)-1-[(2-propan-2-yl-1,3-thiazol-5-yl)methyl]pyrrolidin-3-ol?
The InChIKey is DMSOVRQXRHYLRR-UWVGGRQHSA-N. The full InChI is InChI=1S/C12H20N2O2S/c1-8(2)12-13-4-11(17-12)6-14-5-10(16)3-9(14)7-15/h4,8-10,15-16H,3,5-7H2,1-2H3/t9-,10-/m0/s1.
What are the key properties of (3S,5S)-5-(hydroxymethyl)-1-[(2-propan-2-yl-1,3-thiazol-5-yl)methyl]pyrrolidin-3-ol?
(3S,5S)-5-(hydroxymethyl)-1-[(2-propan-2-yl-1,3-thiazol-5-yl)methyl]pyrrolidin-3-ol has a molecular weight of 256.37 g/mol, XLogP of 1.19, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S)-5-(hydroxymethyl)-1-[(2-propan-2-yl-1,3-thiazol-5-yl)methyl]pyrrolidin-3-ol is sourced from PubChem (CID 167808695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).