tert-butyl 3-[2-(hydroxymethyl)-1,3-thiazol-4-yl]azetidine-1-carboxylate

C12H18N2O3S — CID 53493293

IUPACtert-butyl 3-[2-(hydroxymethyl)-1,3-thiazol-4-yl]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(c2csc(CO)n2)C1
InChIInChI=1S/C12H18N2O3S/c1-12(2,3)17-11(16)14-4-8(5-14)9-7-18-10(6-15)13-9/h7-8,15H,4-6H2,1-3H3
InChIKeyXMVGTARTQPJZAY-UHFFFAOYSA-N
MW270.35 g/mol
LogP1.97
Rot. Bonds2

About tert-butyl 3-[2-(hydroxymethyl)-1,3-thiazol-4-yl]azetidine-1-carboxylate

tert-butyl 3-[2-(hydroxymethyl)-1,3-thiazol-4-yl]azetidine-1-carboxylate (PubChem CID 53493293) has the molecular formula C12H18N2O3S and a molecular weight of 270.35 g/mol. Its IUPAC name is tert-butyl 3-[2-(hydroxymethyl)-1,3-thiazol-4-yl]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[2-(hydroxymethyl)-1,3-thiazol-4-yl]azetidine-1-carboxylate
PubChem CID53493293
Molecular FormulaC12H18N2O3S
Molecular Weight270.35 g/mol
Exact Mass270.10
IUPAC Nametert-butyl 3-[2-(hydroxymethyl)-1,3-thiazol-4-yl]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(c2csc(CO)n2)C1
InChIInChI=1S/C12H18N2O3S/c1-12(2,3)17-11(16)14-4-8(5-14)9-7-18-10(6-15)13-9/h7-8,15H,4-6H2,1-3H3
InChIKeyXMVGTARTQPJZAY-UHFFFAOYSA-N
XLogP1.97
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.35
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 3-(6-methylpyridazin-3-yl)azetidine-1-carboxylate
CID 168895574
tert-butyl 3-(5-bromo-2-pyridinyl)azetidine-1-carboxylate
CID 140882194
tert-butyl 3-(1,8-naphthyridin-2-yl)azetidine-1-carboxylate
CID 66641449
tert-butyl (3R,4R)-3,4-dihydroxypyrrolidine-1-carboxylate
CID 54062816
tert-butyl 3-(4-bromothiophen-3-yl)azetidine-1-carboxylate
CID 168982301
tert-butyl 3-(4-bromo-1,3-thiazol-2-yl)pyrrolidine-1-carboxylate
CID 130131991
tert-butyl (1S,5R)-6-oxo-3-azabicyclo[3.1.1]heptane-3-carboxylate
CID 86334179
tert-butyl (5R)-2,4-dioxo-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate
CID 87310184
tert-butyl (3S,4S)-3,4-bis(hydroxymethyl)pyrrolidine-1-carboxylate
CID 59512458
tert-butyl 3-(5-amino-1,2,4-thiadiazol-3-yl)azetidine-1-carboxylate
CID 155943867
tert-butyl 3-[5-(methoxymethoxy)-4-methyl-6-(trifluoromethyl)-2-pyridinyl]azetidine-1-carboxylate;ethane
CID 165115130
tert-butyl (1R,5S)-7-ethyl-9-oxo-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate
CID 97178628

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-(hydroxymethyl)-1,3-thiazol-4-yl]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[2-(hydroxymethyl)-1,3-thiazol-4-yl]azetidine-1-carboxylate (CID 53493293) is tert-butyl 3-[2-(hydroxymethyl)-1,3-thiazol-4-yl]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[2-(hydroxymethyl)-1,3-thiazol-4-yl]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[2-(hydroxymethyl)-1,3-thiazol-4-yl]azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(c2csc(CO)n2)C1.
What is the InChIKey of tert-butyl 3-[2-(hydroxymethyl)-1,3-thiazol-4-yl]azetidine-1-carboxylate?
The InChIKey is XMVGTARTQPJZAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O3S/c1-12(2,3)17-11(16)14-4-8(5-14)9-7-18-10(6-15)13-9/h7-8,15H,4-6H2,1-3H3.
What are the key properties of tert-butyl 3-[2-(hydroxymethyl)-1,3-thiazol-4-yl]azetidine-1-carboxylate?
tert-butyl 3-[2-(hydroxymethyl)-1,3-thiazol-4-yl]azetidine-1-carboxylate has a molecular weight of 270.35 g/mol, XLogP of 1.97, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[2-(hydroxymethyl)-1,3-thiazol-4-yl]azetidine-1-carboxylate is sourced from PubChem (CID 53493293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).