tert-butyl (4R)-4-[2-(4-acetylphenyl)ethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

C20H29NO4 — CID 101442565

IUPACtert-butyl (4R)-4-[2-(4-acetylphenyl)ethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESCC(=O)c1ccc(CC[C@@H]2COC(C)(C)N2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C20H29NO4/c1-14(22)16-10-7-15(8-11-16)9-12-17-13-24-20(5,6)21(17)18(23)25-19(2,3)4/h7-8,10-11,17H,9,12-13H2,1-6H3/t17-/m1/s1
InChIKeyMJYPOYINFPLDHG-QGZVFWFLSA-N
MW347.46 g/mol
LogP4.19
Rot. Bonds4

About tert-butyl (4R)-4-[2-(4-acetylphenyl)ethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

tert-butyl (4R)-4-[2-(4-acetylphenyl)ethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (PubChem CID 101442565) has the molecular formula C20H29NO4 and a molecular weight of 347.46 g/mol. Its IUPAC name is tert-butyl (4R)-4-[2-(4-acetylphenyl)ethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (4R)-4-[2-(4-acetylphenyl)ethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
PubChem CID101442565
Molecular FormulaC20H29NO4
Molecular Weight347.46 g/mol
Exact Mass347.21
IUPAC Nametert-butyl (4R)-4-[2-(4-acetylphenyl)ethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESCC(=O)c1ccc(CC[C@@H]2COC(C)(C)N2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C20H29NO4/c1-14(22)16-10-7-15(8-11-16)9-12-17-13-24-20(5,6)21(17)18(23)25-19(2,3)4/h7-8,10-11,17H,9,12-13H2,1-6H3/t17-/m1/s1
InChIKeyMJYPOYINFPLDHG-QGZVFWFLSA-N
XLogP4.19
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (4R)-4-[2-(4-acetylphenyl)ethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The IUPAC name of tert-butyl (4R)-4-[2-(4-acetylphenyl)ethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (CID 101442565) is tert-butyl (4R)-4-[2-(4-acetylphenyl)ethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (4R)-4-[2-(4-acetylphenyl)ethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for tert-butyl (4R)-4-[2-(4-acetylphenyl)ethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is CC(=O)c1ccc(CC[C@@H]2COC(C)(C)N2C(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl (4R)-4-[2-(4-acetylphenyl)ethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The InChIKey is MJYPOYINFPLDHG-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H29NO4/c1-14(22)16-10-7-15(8-11-16)9-12-17-13-24-20(5,6)21(17)18(23)25-19(2,3)4/h7-8,10-11,17H,9,12-13H2,1-6H3/t17-/m1/s1.
What are the key properties of tert-butyl (4R)-4-[2-(4-acetylphenyl)ethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
tert-butyl (4R)-4-[2-(4-acetylphenyl)ethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate has a molecular weight of 347.46 g/mol, XLogP of 4.19, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4R)-4-[2-(4-acetylphenyl)ethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 101442565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).