tert-butyl 3-hydroxy-3-[3-(hydroxymethyl)thiophen-2-yl]azetidine-1-carboxylate

C13H19NO4S — CID 135331679

IUPACtert-butyl 3-hydroxy-3-[3-(hydroxymethyl)thiophen-2-yl]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(O)(c2sccc2CO)C1
InChIInChI=1S/C13H19NO4S/c1-12(2,3)18-11(16)14-7-13(17,8-14)10-9(6-15)4-5-19-10/h4-5,15,17H,6-8H2,1-3H3
InChIKeyBQAJNVXHPOJNHL-UHFFFAOYSA-N
MW285.37 g/mol
LogP1.68
Rot. Bonds2

About tert-butyl 3-hydroxy-3-[3-(hydroxymethyl)thiophen-2-yl]azetidine-1-carboxylate

tert-butyl 3-hydroxy-3-[3-(hydroxymethyl)thiophen-2-yl]azetidine-1-carboxylate (PubChem CID 135331679) has the molecular formula C13H19NO4S and a molecular weight of 285.37 g/mol. Its IUPAC name is tert-butyl 3-hydroxy-3-[3-(hydroxymethyl)thiophen-2-yl]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-hydroxy-3-[3-(hydroxymethyl)thiophen-2-yl]azetidine-1-carboxylate
PubChem CID135331679
Molecular FormulaC13H19NO4S
Molecular Weight285.37 g/mol
Exact Mass285.10
IUPAC Nametert-butyl 3-hydroxy-3-[3-(hydroxymethyl)thiophen-2-yl]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(O)(c2sccc2CO)C1
InChIInChI=1S/C13H19NO4S/c1-12(2,3)18-11(16)14-7-13(17,8-14)10-9(6-15)4-5-19-10/h4-5,15,17H,6-8H2,1-3H3
InChIKeyBQAJNVXHPOJNHL-UHFFFAOYSA-N
XLogP1.68
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.37
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 3-(1-benzothiophen-3-ylmethyl)-3-hydroxyazetidine-1-carboxylate
CID 103696007
tert-butyl 3-(furan-2-yl)-3-hydroxyazetidine-1-carboxylate
CID 53439643
tert-butyl 5-methylspiro[5,6-dihydro-4H-thieno[2,3-c]pyridine-7,3'-pyrrolidine]-1'-carboxylate
CID 165438476
tert-butyl (3S)-3-hydroxy-3-[2-(2-hydroxyphenyl)thiophen-3-yl]pyrrolidine-1-carboxylate
CID 124566602
tert-butyl 4,6-dihydrothieno[2,3-c]pyrrole-5-carboxylate
CID 141432076
tert-butyl spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-carboxylate
CID 169138473
tert-butyl (3S,4S,5R)-3,4,5-trihydroxy-3-(hydroxymethyl)piperidine-1-carboxylate
CID 131228157
tert-butyl 3-hydroxy-3-(5-methyl-3-pyridinyl)azetidine-1-carboxylate
CID 115373753
tert-butyl 3-(3,4-dihydro-2H-pyran-6-yl)-3-hydroxyazetidine-1-carboxylate
CID 102646604
3-[[methyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]methyl]thiophene-2-carboxylic acid
CID 69370848
tert-butyl 3-(6-bromo-2-pyridinyl)-3-hydroxyazetidine-1-carboxylate
CID 155978021
tert-butyl 3-[2-(hydroxymethyl)-1,3-thiazol-4-yl]azetidine-1-carboxylate
CID 53493293

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-hydroxy-3-[3-(hydroxymethyl)thiophen-2-yl]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-hydroxy-3-[3-(hydroxymethyl)thiophen-2-yl]azetidine-1-carboxylate (CID 135331679) is tert-butyl 3-hydroxy-3-[3-(hydroxymethyl)thiophen-2-yl]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-hydroxy-3-[3-(hydroxymethyl)thiophen-2-yl]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-hydroxy-3-[3-(hydroxymethyl)thiophen-2-yl]azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(O)(c2sccc2CO)C1.
What is the InChIKey of tert-butyl 3-hydroxy-3-[3-(hydroxymethyl)thiophen-2-yl]azetidine-1-carboxylate?
The InChIKey is BQAJNVXHPOJNHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO4S/c1-12(2,3)18-11(16)14-7-13(17,8-14)10-9(6-15)4-5-19-10/h4-5,15,17H,6-8H2,1-3H3.
What are the key properties of tert-butyl 3-hydroxy-3-[3-(hydroxymethyl)thiophen-2-yl]azetidine-1-carboxylate?
tert-butyl 3-hydroxy-3-[3-(hydroxymethyl)thiophen-2-yl]azetidine-1-carboxylate has a molecular weight of 285.37 g/mol, XLogP of 1.68, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-hydroxy-3-[3-(hydroxymethyl)thiophen-2-yl]azetidine-1-carboxylate is sourced from PubChem (CID 135331679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).