tert-butyl (4S,5R)-4-[(E)-4-ethoxy-4-oxobut-2-enyl]-5-ethyl-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

C18H31NO5 — CID 11393685

IUPACtert-butyl (4S,5R)-4-[(E)-4-ethoxy-4-oxobut-2-enyl]-5-ethyl-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESCCOC(=O)/C=C/C[C@H]1[C@@H](CC)OC(C)(C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C18H31NO5/c1-8-14-13(11-10-12-15(20)22-9-2)19(18(6,7)23-14)16(21)24-17(3,4)5/h10,12-14H,8-9,11H2,1-7H3/b12-10+/t13-,14+/m0/s1
InChIKeyAZKZKBRLHXDAFN-YVAPMFQZSA-N
MW341.45 g/mol
LogP3.65
Rot. Bonds5

About tert-butyl (4S,5R)-4-[(E)-4-ethoxy-4-oxobut-2-enyl]-5-ethyl-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

tert-butyl (4S,5R)-4-[(E)-4-ethoxy-4-oxobut-2-enyl]-5-ethyl-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (PubChem CID 11393685) has the molecular formula C18H31NO5 and a molecular weight of 341.45 g/mol. Its IUPAC name is tert-butyl (4S,5R)-4-[(E)-4-ethoxy-4-oxobut-2-enyl]-5-ethyl-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S,5R)-4-[(E)-4-ethoxy-4-oxobut-2-enyl]-5-ethyl-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
PubChem CID11393685
Molecular FormulaC18H31NO5
Molecular Weight341.45 g/mol
Exact Mass341.22
IUPAC Nametert-butyl (4S,5R)-4-[(E)-4-ethoxy-4-oxobut-2-enyl]-5-ethyl-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESCCOC(=O)/C=C/C[C@H]1[C@@H](CC)OC(C)(C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C18H31NO5/c1-8-14-13(11-10-12-15(20)22-9-2)19(18(6,7)23-14)16(21)24-17(3,4)5/h10,12-14H,8-9,11H2,1-7H3/b12-10+/t13-,14+/m0/s1
InChIKeyAZKZKBRLHXDAFN-YVAPMFQZSA-N
XLogP3.65
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.45
LogP ≤ 53.65
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 (4S,5R)-4-[(E)-4-ethoxy-4-oxobut-2-enyl]-5-ethyl-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The IUPAC name of tert-butyl (4S,5R)-4-[(E)-4-ethoxy-4-oxobut-2-enyl]-5-ethyl-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (CID 11393685) is tert-butyl (4S,5R)-4-[(E)-4-ethoxy-4-oxobut-2-enyl]-5-ethyl-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (4S,5R)-4-[(E)-4-ethoxy-4-oxobut-2-enyl]-5-ethyl-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for tert-butyl (4S,5R)-4-[(E)-4-ethoxy-4-oxobut-2-enyl]-5-ethyl-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is CCOC(=O)/C=C/C[C@H]1[C@@H](CC)OC(C)(C)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (4S,5R)-4-[(E)-4-ethoxy-4-oxobut-2-enyl]-5-ethyl-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The InChIKey is AZKZKBRLHXDAFN-YVAPMFQZSA-N. The full InChI is InChI=1S/C18H31NO5/c1-8-14-13(11-10-12-15(20)22-9-2)19(18(6,7)23-14)16(21)24-17(3,4)5/h10,12-14H,8-9,11H2,1-7H3/b12-10+/t13-,14+/m0/s1.
What are the key properties of tert-butyl (4S,5R)-4-[(E)-4-ethoxy-4-oxobut-2-enyl]-5-ethyl-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
tert-butyl (4S,5R)-4-[(E)-4-ethoxy-4-oxobut-2-enyl]-5-ethyl-2,2-dimethyl-1,3-oxazolidine-3-carboxylate has a molecular weight of 341.45 g/mol, XLogP of 3.65, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S,5R)-4-[(E)-4-ethoxy-4-oxobut-2-enyl]-5-ethyl-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 11393685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).