tert-butyl 2-(hydroxymethyl)-4-(1,3-thiazol-2-yl)-2,5-dihydropyrrole-1-carboxylate

C13H18N2O3S — CID 175438688

IUPACtert-butyl 2-(hydroxymethyl)-4-(1,3-thiazol-2-yl)-2,5-dihydropyrrole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(c2nccs2)=CC1CO
InChIInChI=1S/C13H18N2O3S/c1-13(2,3)18-12(17)15-7-9(6-10(15)8-16)11-14-4-5-19-11/h4-6,10,16H,7-8H2,1-3H3
InChIKeyYKXKOPZXIVDSRO-UHFFFAOYSA-N
MW282.36 g/mol
LogP2.14
Rot. Bonds2

About tert-butyl 2-(hydroxymethyl)-4-(1,3-thiazol-2-yl)-2,5-dihydropyrrole-1-carboxylate

tert-butyl 2-(hydroxymethyl)-4-(1,3-thiazol-2-yl)-2,5-dihydropyrrole-1-carboxylate (PubChem CID 175438688) has the molecular formula C13H18N2O3S and a molecular weight of 282.36 g/mol. Its IUPAC name is tert-butyl 2-(hydroxymethyl)-4-(1,3-thiazol-2-yl)-2,5-dihydropyrrole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(hydroxymethyl)-4-(1,3-thiazol-2-yl)-2,5-dihydropyrrole-1-carboxylate
PubChem CID175438688
Molecular FormulaC13H18N2O3S
Molecular Weight282.36 g/mol
Exact Mass282.10
IUPAC Nametert-butyl 2-(hydroxymethyl)-4-(1,3-thiazol-2-yl)-2,5-dihydropyrrole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(c2nccs2)=CC1CO
InChIInChI=1S/C13H18N2O3S/c1-13(2,3)18-12(17)15-7-9(6-10(15)8-16)11-14-4-5-19-11/h4-6,10,16H,7-8H2,1-3H3
InChIKeyYKXKOPZXIVDSRO-UHFFFAOYSA-N
XLogP2.14
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.36
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl 2-(hydroxymethyl)-4-(1,3-thiazol-2-yl)-2,5-dihydropyrrole-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(hydroxymethyl)-4-(1,3-thiazol-2-yl)-2,5-dihydropyrrole-1-carboxylate?
The IUPAC name of tert-butyl 2-(hydroxymethyl)-4-(1,3-thiazol-2-yl)-2,5-dihydropyrrole-1-carboxylate (CID 175438688) is tert-butyl 2-(hydroxymethyl)-4-(1,3-thiazol-2-yl)-2,5-dihydropyrrole-1-carboxylate.
What is the SMILES notation for tert-butyl 2-(hydroxymethyl)-4-(1,3-thiazol-2-yl)-2,5-dihydropyrrole-1-carboxylate?
The canonical SMILES for tert-butyl 2-(hydroxymethyl)-4-(1,3-thiazol-2-yl)-2,5-dihydropyrrole-1-carboxylate is CC(C)(C)OC(=O)N1CC(c2nccs2)=CC1CO.
What is the InChIKey of tert-butyl 2-(hydroxymethyl)-4-(1,3-thiazol-2-yl)-2,5-dihydropyrrole-1-carboxylate?
The InChIKey is YKXKOPZXIVDSRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3S/c1-13(2,3)18-12(17)15-7-9(6-10(15)8-16)11-14-4-5-19-11/h4-6,10,16H,7-8H2,1-3H3.
What are the key properties of tert-butyl 2-(hydroxymethyl)-4-(1,3-thiazol-2-yl)-2,5-dihydropyrrole-1-carboxylate?
tert-butyl 2-(hydroxymethyl)-4-(1,3-thiazol-2-yl)-2,5-dihydropyrrole-1-carboxylate has a molecular weight of 282.36 g/mol, XLogP of 2.14, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(hydroxymethyl)-4-(1,3-thiazol-2-yl)-2,5-dihydropyrrole-1-carboxylate is sourced from PubChem (CID 175438688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).