tert-butyl 3-(1-benzothiophen-3-ylmethyl)-3-hydroxyazetidine-1-carboxylate

C17H21NO3S — CID 103696007

IUPACtert-butyl 3-(1-benzothiophen-3-ylmethyl)-3-hydroxyazetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(O)(Cc2csc3ccccc23)C1
InChIInChI=1S/C17H21NO3S/c1-16(2,3)21-15(19)18-10-17(20,11-18)8-12-9-22-14-7-5-4-6-13(12)14/h4-7,9,20H,8,10-11H2,1-3H3
InChIKeyPSXUESUHYUHBAK-UHFFFAOYSA-N
MW319.43 g/mol
LogP3.43
Rot. Bonds2

About tert-butyl 3-(1-benzothiophen-3-ylmethyl)-3-hydroxyazetidine-1-carboxylate

tert-butyl 3-(1-benzothiophen-3-ylmethyl)-3-hydroxyazetidine-1-carboxylate (PubChem CID 103696007) has the molecular formula C17H21NO3S and a molecular weight of 319.43 g/mol. Its IUPAC name is tert-butyl 3-(1-benzothiophen-3-ylmethyl)-3-hydroxyazetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(1-benzothiophen-3-ylmethyl)-3-hydroxyazetidine-1-carboxylate
PubChem CID103696007
Molecular FormulaC17H21NO3S
Molecular Weight319.43 g/mol
Exact Mass319.12
IUPAC Nametert-butyl 3-(1-benzothiophen-3-ylmethyl)-3-hydroxyazetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(O)(Cc2csc3ccccc23)C1
InChIInChI=1S/C17H21NO3S/c1-16(2,3)21-15(19)18-10-17(20,11-18)8-12-9-22-14-7-5-4-6-13(12)14/h4-7,9,20H,8,10-11H2,1-3H3
InChIKeyPSXUESUHYUHBAK-UHFFFAOYSA-N
XLogP3.43
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.43
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 4-(1-benzothiophen-3-yl)-4-hydroxypiperidine-1-carboxylate
CID 71512889
tert-butyl 4-(1-benzothiophen-3-ylmethyl)-3-oxopiperazine-1-carboxylate
CID 90062129
tert-butyl 3-hydroxy-3-[3-(hydroxymethyl)thiophen-2-yl]azetidine-1-carboxylate
CID 135331679
tert-butyl N-(1-benzothiophen-3-ylmethyl)-N-sulfamoylcarbamate
CID 68983618
tert-butyl (3R)-3-benzyl-3-hydroxypiperidine-1-carboxylate
CID 97114215
tert-butyl 4-[3-(1-benzothiophene-3-carbonylamino)propyl]piperazine-1-carboxylate
CID 60518444
tert-butyl 4-hydroxy-4-(3-methyl-1-benzothiophen-5-yl)piperidine-1-carboxylate
CID 11279469
tert-butyl 4-[2-(5-chloro-1-benzothiophen-3-yl)acetyl]piperazine-1-carboxylate
CID 68855309
(2,5-dioxopyrrolidin-1-yl) 3-(1-benzothiophen-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 130295676
1-(1-benzothiophen-3-yl)-3-methyl-3-piperidin-1-ylbutan-2-one
CID 79051561
tert-butyl 3-hydroxy-3-(6-phenylmethoxyhexyl)azetidine-1-carboxylate
CID 134481465
tert-butyl 3-hydroxy-3-(naphthalen-1-ylmethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171963112

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(1-benzothiophen-3-ylmethyl)-3-hydroxyazetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(1-benzothiophen-3-ylmethyl)-3-hydroxyazetidine-1-carboxylate (CID 103696007) is tert-butyl 3-(1-benzothiophen-3-ylmethyl)-3-hydroxyazetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(1-benzothiophen-3-ylmethyl)-3-hydroxyazetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(1-benzothiophen-3-ylmethyl)-3-hydroxyazetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(O)(Cc2csc3ccccc23)C1.
What is the InChIKey of tert-butyl 3-(1-benzothiophen-3-ylmethyl)-3-hydroxyazetidine-1-carboxylate?
The InChIKey is PSXUESUHYUHBAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO3S/c1-16(2,3)21-15(19)18-10-17(20,11-18)8-12-9-22-14-7-5-4-6-13(12)14/h4-7,9,20H,8,10-11H2,1-3H3.
What are the key properties of tert-butyl 3-(1-benzothiophen-3-ylmethyl)-3-hydroxyazetidine-1-carboxylate?
tert-butyl 3-(1-benzothiophen-3-ylmethyl)-3-hydroxyazetidine-1-carboxylate has a molecular weight of 319.43 g/mol, XLogP of 3.43, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(1-benzothiophen-3-ylmethyl)-3-hydroxyazetidine-1-carboxylate is sourced from PubChem (CID 103696007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).