tert-butyl (4S)-4-[(E)-2-(4-chlorophenyl)but-1-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

C20H28ClNO3 — CID 68715190

IUPACtert-butyl (4S)-4-[(E)-2-(4-chlorophenyl)but-1-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESCC/C(=C\[C@H]1COC(C)(C)N1C(=O)OC(C)(C)C)c1ccc(Cl)cc1
InChIInChI=1S/C20H28ClNO3/c1-7-14(15-8-10-16(21)11-9-15)12-17-13-24-20(5,6)22(17)18(23)25-19(2,3)4/h8-12,17H,7,13H2,1-6H3/b14-12+/t17-/m0/s1
InChIKeyROWZUDTUSUMVGE-VSOYFRJCSA-N
MW365.90 g/mol
LogP5.51
Rot. Bonds3

About tert-butyl (4S)-4-[(E)-2-(4-chlorophenyl)but-1-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

tert-butyl (4S)-4-[(E)-2-(4-chlorophenyl)but-1-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (PubChem CID 68715190) has the molecular formula C20H28ClNO3 and a molecular weight of 365.90 g/mol. Its IUPAC name is tert-butyl (4S)-4-[(E)-2-(4-chlorophenyl)but-1-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S)-4-[(E)-2-(4-chlorophenyl)but-1-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
PubChem CID68715190
Molecular FormulaC20H28ClNO3
Molecular Weight365.90 g/mol
Exact Mass365.18
IUPAC Nametert-butyl (4S)-4-[(E)-2-(4-chlorophenyl)but-1-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESCC/C(=C\[C@H]1COC(C)(C)N1C(=O)OC(C)(C)C)c1ccc(Cl)cc1
InChIInChI=1S/C20H28ClNO3/c1-7-14(15-8-10-16(21)11-9-15)12-17-13-24-20(5,6)22(17)18(23)25-19(2,3)4/h8-12,17H,7,13H2,1-6H3/b14-12+/t17-/m0/s1
InChIKeyROWZUDTUSUMVGE-VSOYFRJCSA-N
XLogP5.51
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.90
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-4-[(E)-2-(4-chlorophenyl)but-1-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The IUPAC name of tert-butyl (4S)-4-[(E)-2-(4-chlorophenyl)but-1-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (CID 68715190) is tert-butyl (4S)-4-[(E)-2-(4-chlorophenyl)but-1-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (4S)-4-[(E)-2-(4-chlorophenyl)but-1-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for tert-butyl (4S)-4-[(E)-2-(4-chlorophenyl)but-1-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is CC/C(=C\[C@H]1COC(C)(C)N1C(=O)OC(C)(C)C)c1ccc(Cl)cc1.
What is the InChIKey of tert-butyl (4S)-4-[(E)-2-(4-chlorophenyl)but-1-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The InChIKey is ROWZUDTUSUMVGE-VSOYFRJCSA-N. The full InChI is InChI=1S/C20H28ClNO3/c1-7-14(15-8-10-16(21)11-9-15)12-17-13-24-20(5,6)22(17)18(23)25-19(2,3)4/h8-12,17H,7,13H2,1-6H3/b14-12+/t17-/m0/s1.
What are the key properties of tert-butyl (4S)-4-[(E)-2-(4-chlorophenyl)but-1-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
tert-butyl (4S)-4-[(E)-2-(4-chlorophenyl)but-1-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate has a molecular weight of 365.90 g/mol, XLogP of 5.51, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S)-4-[(E)-2-(4-chlorophenyl)but-1-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 68715190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).