3-Hydroxy-3-(2-thienyl)propyl]methylcarbamic Acid 1,1-Dimethylethyl Ester - CAS 939757-32-1
Catalog: |
BB060879 |
Product Name: |
3-Hydroxy-3-(2-thienyl)propyl]methylcarbamic Acid 1,1-Dimethylethyl Ester |
CAS: |
939757-32-1 |
Synonyms: |
tert-butyl N-(3-hydroxy-3-thiophen-2-ylpropyl)-N-methylcarbamate; 3-Hydroxy-3-(2-thienyl)propyl]methylcarbamic Acid 1,1-Dimethylethyl Ester; (3-hydroxy-3-thiophen-2-ylpropyl)methylcarbamic acid tert-butyl ester; (3-hydroxy-3-thiophen-2-yl-propyl)methyl carbamic acid tert-butyl ester; TERT-BUTYL N-[3-HYDROXY-3-(THIOPHEN-2-YL)PROPYL]-N-METHYLCARBAMATE |
IUPAC Name: | tert-butyl N-(3-hydroxy-3-thiophen-2-ylpropyl)-N-methylcarbamate |
Description: | 3-Hydroxy-3-(2-thienyl)propyl]methylcarbamic Acid 1,1-Dimethylethyl Ester is an intermediate in the synthesis of Duloxetine (D721000) derivatives. |
Molecular Weight: | 271.38 |
Molecular Formula: | C13H21NO3S |
Canonical SMILES: | CC(C)(C)OC(=O)N(C)CCC(C1=CC=CS1)O |
InChI: | InChI=1S/C13H21NO3S/c1-13(2,3)17-12(16)14(4)8-7-10(15)11-6-5-9-18-11/h5-6,9-10,15H,7-8H2,1-4H3 |
InChI Key: | ZBJUPUZPFGMEOC-UHFFFAOYSA-N |
Solubility: | DCM, Methanol |
Appearance: | Light Yellow Solid |
References: | Kamal, A., et al. Tetrahedron. Lett., 44, 4783 (2003). |
Complexity: | 278 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 271.12421471 |
Formal Charge: | 0 |
Heavy Atom Count: | 18 |
Hydrogen Bond Acceptor Count: | 4 |
Hydrogen Bond Donor Count: | 1 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 271.12421471 |
Rotatable Bond Count: | 6 |
Topological Polar Surface Area: | 78Ų |
Undefined Atom Stereocenter Count: | 1 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 2 |
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