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

C13H20N2O3S — CID 175438699

IUPACtert-butyl 2-(hydroxymethyl)-4-(1,3-thiazol-2-yl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(c2nccs2)CC1CO
InChIInChI=1S/C13H20N2O3S/c1-13(2,3)18-12(17)15-7-9(6-10(15)8-16)11-14-4-5-19-11/h4-5,9-10,16H,6-8H2,1-3H3
InChIKeyRWVPEBHQGVUMKO-UHFFFAOYSA-N
MW284.38 g/mol
LogP2.23
Rot. Bonds2

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

tert-butyl 2-(hydroxymethyl)-4-(1,3-thiazol-2-yl)pyrrolidine-1-carboxylate (PubChem CID 175438699) has the molecular formula C13H20N2O3S and a molecular weight of 284.38 g/mol. Its IUPAC name is tert-butyl 2-(hydroxymethyl)-4-(1,3-thiazol-2-yl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(hydroxymethyl)-4-(1,3-thiazol-2-yl)pyrrolidine-1-carboxylate
PubChem CID175438699
Molecular FormulaC13H20N2O3S
Molecular Weight284.38 g/mol
Exact Mass284.12
IUPAC Nametert-butyl 2-(hydroxymethyl)-4-(1,3-thiazol-2-yl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(c2nccs2)CC1CO
InChIInChI=1S/C13H20N2O3S/c1-13(2,3)18-12(17)15-7-9(6-10(15)8-16)11-14-4-5-19-11/h4-5,9-10,16H,6-8H2,1-3H3
InChIKeyRWVPEBHQGVUMKO-UHFFFAOYSA-N
XLogP2.23
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.38
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl (2R,4R)-2-(hydroxymethyl)-4-(2,3,5,6-tetrafluorophenyl)pyrrolidine-1-carboxylate
CID 146223634
tert-butyl (2S,4S)-2-(hydroxymethyl)-4-sulfanylpyrrolidine-1-carboxylate
CID 51358557
tert-butyl 4-(6-amino-3-pyridinyl)-2-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 118045667
tert-butyl (2R)-2-(hydroxymethyl)-4-methylpyrrolidine-1-carboxylate
CID 130614753
tert-butyl (4S)-4-(3,5-difluorophenyl)-2-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 139293916
tert-butyl (2R)-4-hydroxy-2-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 54350495
tert-butyl 2-(hydroxymethyl)-4-trimethylsilyloxypyrrolidine-1-carboxylate
CID 139708119
tert-butyl (2S,4S)-4-(2-fluorophenyl)-2-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 177390217
tert-butyl (2S,4S)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 66733511
tert-butyl (2R,4R)-2-(hydroxymethyl)-4-(trideuteriomethoxy)pyrrolidine-1-carboxylate
CID 171934867
tert-butyl (2S,4S)-2-(hydroxymethyl)-4-(methylamino)pyrrolidine-1-carboxylate
CID 53484855
tert-butyl 2-(hydroxymethyl)-4-(methylamino)pyrrolidine-1-carboxylate
CID 52911109

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(hydroxymethyl)-4-(1,3-thiazol-2-yl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-(hydroxymethyl)-4-(1,3-thiazol-2-yl)pyrrolidine-1-carboxylate (CID 175438699) is tert-butyl 2-(hydroxymethyl)-4-(1,3-thiazol-2-yl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-(hydroxymethyl)-4-(1,3-thiazol-2-yl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-(hydroxymethyl)-4-(1,3-thiazol-2-yl)pyrrolidine-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)pyrrolidine-1-carboxylate?
The InChIKey is RWVPEBHQGVUMKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3S/c1-13(2,3)18-12(17)15-7-9(6-10(15)8-16)11-14-4-5-19-11/h4-5,9-10,16H,6-8H2,1-3H3.
What are the key properties of tert-butyl 2-(hydroxymethyl)-4-(1,3-thiazol-2-yl)pyrrolidine-1-carboxylate?
tert-butyl 2-(hydroxymethyl)-4-(1,3-thiazol-2-yl)pyrrolidine-1-carboxylate has a molecular weight of 284.38 g/mol, XLogP of 2.23, 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)pyrrolidine-1-carboxylate is sourced from PubChem (CID 175438699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).