tert-butyl 4-[(Z)-2-bromo-3-ethoxy-3-oxoprop-1-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

C15H24BrNO5 — CID 13008788

IUPACtert-butyl 4-[(Z)-2-bromo-3-ethoxy-3-oxoprop-1-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESCCOC(=O)/C(Br)=C/C1COC(C)(C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C15H24BrNO5/c1-7-20-12(18)11(16)8-10-9-21-15(5,6)17(10)13(19)22-14(2,3)4/h8,10H,7,9H2,1-6H3/b11-8-
InChIKeyTUXJDDNKNZUKES-FLIBITNWSA-N
MW378.26 g/mol
LogP3.20
Rot. Bonds3

About tert-butyl 4-[(Z)-2-bromo-3-ethoxy-3-oxoprop-1-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

tert-butyl 4-[(Z)-2-bromo-3-ethoxy-3-oxoprop-1-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (PubChem CID 13008788) has the molecular formula C15H24BrNO5 and a molecular weight of 378.26 g/mol. Its IUPAC name is tert-butyl 4-[(Z)-2-bromo-3-ethoxy-3-oxoprop-1-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(Z)-2-bromo-3-ethoxy-3-oxoprop-1-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
PubChem CID13008788
Molecular FormulaC15H24BrNO5
Molecular Weight378.26 g/mol
Exact Mass377.08
IUPAC Nametert-butyl 4-[(Z)-2-bromo-3-ethoxy-3-oxoprop-1-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESCCOC(=O)/C(Br)=C/C1COC(C)(C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C15H24BrNO5/c1-7-20-12(18)11(16)8-10-9-21-15(5,6)17(10)13(19)22-14(2,3)4/h8,10H,7,9H2,1-6H3/b11-8-
InChIKeyTUXJDDNKNZUKES-FLIBITNWSA-N
XLogP3.20
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.26
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl 4-[(Z)-2-bromo-3-ethoxy-3-oxoprop-1-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl (4S)-4-(3-ethoxy-2-methyl-3-oxoprop-1-enyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 91092625
tert-butyl (4R)-4-[(E)-3-methoxy-2-methyl-3-oxoprop-1-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 15344419
tert-butyl (4R)-4-[(Z)-3-bromo-2-fluoroprop-1-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 638993
tert-butyl (4S)-4-(3-hydroxy-2-methylprop-1-enyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 91132840
tert-butyl (4R)-4-(5-bromo-2-methylpent-1-enyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 67918992
tert-butyl (4R)-4-[(Z)-5-ethoxy-2,3,3-trifluoro-5-oxopent-1-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 10786072
tert-butyl 2,2-dimethyl-4-[3,3,3-trifluoro-2-(trifluoromethyl)prop-1-enyl]-1,3-oxazolidine-3-carboxylate
CID 72816401
tert-butyl (4R)-4-[(Z)-hydroxyiminomethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 100921699
tert-butyl (4S)-4-[(E)-3-butoxy-2-methylprop-1-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 70331613
tert-butyl 4-[(E)-3-hydroxyprop-1-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 14660983
tert-butyl (4S)-4-[(E)-2-(tert-butylsulfanylmethyl)-3-methoxy-3-oxoprop-1-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 11003599
tert-butyl (4S)-4-[(Z)-2-fluoroethenyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 15319101

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(Z)-2-bromo-3-ethoxy-3-oxoprop-1-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The IUPAC name of tert-butyl 4-[(Z)-2-bromo-3-ethoxy-3-oxoprop-1-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (CID 13008788) is tert-butyl 4-[(Z)-2-bromo-3-ethoxy-3-oxoprop-1-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl 4-[(Z)-2-bromo-3-ethoxy-3-oxoprop-1-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for tert-butyl 4-[(Z)-2-bromo-3-ethoxy-3-oxoprop-1-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is CCOC(=O)/C(Br)=C/C1COC(C)(C)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 4-[(Z)-2-bromo-3-ethoxy-3-oxoprop-1-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The InChIKey is TUXJDDNKNZUKES-FLIBITNWSA-N. The full InChI is InChI=1S/C15H24BrNO5/c1-7-20-12(18)11(16)8-10-9-21-15(5,6)17(10)13(19)22-14(2,3)4/h8,10H,7,9H2,1-6H3/b11-8-.
What are the key properties of tert-butyl 4-[(Z)-2-bromo-3-ethoxy-3-oxoprop-1-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
tert-butyl 4-[(Z)-2-bromo-3-ethoxy-3-oxoprop-1-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate has a molecular weight of 378.26 g/mol, XLogP of 3.20, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(Z)-2-bromo-3-ethoxy-3-oxoprop-1-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 13008788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).