tert-butyl (3R,5R)-3-[(E)-4-methoxy-4-oxobut-2-enyl]-5-phenyl-1,2-oxazolidine-2-carboxylate

C19H25NO5 — CID 11314020

IUPACtert-butyl (3R,5R)-3-[(E)-4-methoxy-4-oxobut-2-enyl]-5-phenyl-1,2-oxazolidine-2-carboxylate
SMILESCOC(=O)/C=C/C[C@@H]1C[C@H](c2ccccc2)ON1C(=O)OC(C)(C)C
InChIInChI=1S/C19H25NO5/c1-19(2,3)24-18(22)20-15(11-8-12-17(21)23-4)13-16(25-20)14-9-6-5-7-10-14/h5-10,12,15-16H,11,13H2,1-4H3/b12-8+/t15-,16-/m1/s1
InChIKeyQCGSEIXGXGHFHK-SKYCBFMCSA-N
MW347.41 g/mol
LogP3.79
Rot. Bonds4

About tert-butyl (3R,5R)-3-[(E)-4-methoxy-4-oxobut-2-enyl]-5-phenyl-1,2-oxazolidine-2-carboxylate

tert-butyl (3R,5R)-3-[(E)-4-methoxy-4-oxobut-2-enyl]-5-phenyl-1,2-oxazolidine-2-carboxylate (PubChem CID 11314020) has the molecular formula C19H25NO5 and a molecular weight of 347.41 g/mol. Its IUPAC name is tert-butyl (3R,5R)-3-[(E)-4-methoxy-4-oxobut-2-enyl]-5-phenyl-1,2-oxazolidine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R,5R)-3-[(E)-4-methoxy-4-oxobut-2-enyl]-5-phenyl-1,2-oxazolidine-2-carboxylate
PubChem CID11314020
Molecular FormulaC19H25NO5
Molecular Weight347.41 g/mol
Exact Mass347.17
IUPAC Nametert-butyl (3R,5R)-3-[(E)-4-methoxy-4-oxobut-2-enyl]-5-phenyl-1,2-oxazolidine-2-carboxylate
SMILESCOC(=O)/C=C/C[C@@H]1C[C@H](c2ccccc2)ON1C(=O)OC(C)(C)C
InChIInChI=1S/C19H25NO5/c1-19(2,3)24-18(22)20-15(11-8-12-17(21)23-4)13-16(25-20)14-9-6-5-7-10-14/h5-10,12,15-16H,11,13H2,1-4H3/b12-8+/t15-,16-/m1/s1
InChIKeyQCGSEIXGXGHFHK-SKYCBFMCSA-N
XLogP3.79
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.41
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,5R)-3-[(E)-4-methoxy-4-oxobut-2-enyl]-5-phenyl-1,2-oxazolidine-2-carboxylate?
The IUPAC name of tert-butyl (3R,5R)-3-[(E)-4-methoxy-4-oxobut-2-enyl]-5-phenyl-1,2-oxazolidine-2-carboxylate (CID 11314020) is tert-butyl (3R,5R)-3-[(E)-4-methoxy-4-oxobut-2-enyl]-5-phenyl-1,2-oxazolidine-2-carboxylate.
What is the SMILES notation for tert-butyl (3R,5R)-3-[(E)-4-methoxy-4-oxobut-2-enyl]-5-phenyl-1,2-oxazolidine-2-carboxylate?
The canonical SMILES for tert-butyl (3R,5R)-3-[(E)-4-methoxy-4-oxobut-2-enyl]-5-phenyl-1,2-oxazolidine-2-carboxylate is COC(=O)/C=C/C[C@@H]1C[C@H](c2ccccc2)ON1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (3R,5R)-3-[(E)-4-methoxy-4-oxobut-2-enyl]-5-phenyl-1,2-oxazolidine-2-carboxylate?
The InChIKey is QCGSEIXGXGHFHK-SKYCBFMCSA-N. The full InChI is InChI=1S/C19H25NO5/c1-19(2,3)24-18(22)20-15(11-8-12-17(21)23-4)13-16(25-20)14-9-6-5-7-10-14/h5-10,12,15-16H,11,13H2,1-4H3/b12-8+/t15-,16-/m1/s1.
What are the key properties of tert-butyl (3R,5R)-3-[(E)-4-methoxy-4-oxobut-2-enyl]-5-phenyl-1,2-oxazolidine-2-carboxylate?
tert-butyl (3R,5R)-3-[(E)-4-methoxy-4-oxobut-2-enyl]-5-phenyl-1,2-oxazolidine-2-carboxylate has a molecular weight of 347.41 g/mol, XLogP of 3.79, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R,5R)-3-[(E)-4-methoxy-4-oxobut-2-enyl]-5-phenyl-1,2-oxazolidine-2-carboxylate is sourced from PubChem (CID 11314020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).