tert-butyl (4S)-4-(3-bromopropa-1,2-dienyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

C13H20BrNO3 — CID 11141669

IUPACtert-butyl (4S)-4-(3-bromopropa-1,2-dienyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@@H](C=C=CBr)COC1(C)C
InChIInChI=1S/C13H20BrNO3/c1-12(2,3)18-11(16)15-10(7-6-8-14)9-17-13(15,4)5/h7-8,10H,9H2,1-5H3/t6?,10-/m0/s1
InChIKeyWGNJCODIGFBWPN-TYICEKJOSA-N
MW318.21 g/mol
LogP3.42
Rot. Bonds1

About tert-butyl (4S)-4-(3-bromopropa-1,2-dienyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

tert-butyl (4S)-4-(3-bromopropa-1,2-dienyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (PubChem CID 11141669) has the molecular formula C13H20BrNO3 and a molecular weight of 318.21 g/mol. Its IUPAC name is tert-butyl (4S)-4-(3-bromopropa-1,2-dienyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S)-4-(3-bromopropa-1,2-dienyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
PubChem CID11141669
Molecular FormulaC13H20BrNO3
Molecular Weight318.21 g/mol
Exact Mass317.06
IUPAC Nametert-butyl (4S)-4-(3-bromopropa-1,2-dienyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@@H](C=C=CBr)COC1(C)C
InChIInChI=1S/C13H20BrNO3/c1-12(2,3)18-11(16)15-10(7-6-8-14)9-17-13(15,4)5/h7-8,10H,9H2,1-5H3/t6?,10-/m0/s1
InChIKeyWGNJCODIGFBWPN-TYICEKJOSA-N
XLogP3.42
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.21
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze tert-butyl (4S)-4-(3-bromopropa-1,2-dienyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate with MolForge

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Related Compounds

(4R)-2,2-Dimethyl-4-vinyloxazolidine-3-carboxylic acid tert-butyl ester
CID 10878894
1,1-Dimethylethyl (4R)-4-(2,2-dibromoethenyl)-2,2-dimethyl-3-oxazolidinecarboxylate
CID 11731777
tert-butyl (4R)-4-[(E)-2-bromo-3,3,3-trifluoroprop-1-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 139264117
tert-butyl (4R)-4-[(Z)-2-bromo-3,3,3-trifluoroprop-1-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 139264118
tert-butyl (4R)-2,2-dimethyl-4-[(E)-2-tributylstannylethenyl]-1,3-oxazolidine-3-carboxylate
CID 10697188
tert-butyl (4R)-4-[(E)-2-iodoethenyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 10807963
Tert-butyl 2,2-dimethyl-4-vinyloxazolidine-3-carboxylate
CID 13905152
tert-butyl (4R)-2,2-dimethyl-4-prop-1-en-2-yl-1,3-oxazolidine-3-carboxylate
CID 90196773
tert-butyl (4R)-4-[(Z)-3-bromo-2-fluoroprop-1-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 638993
tert-butyl (4R)-4-(2,2-difluoroethenyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 101577591
tert-butyl (4R)-4-(3-bromo-2-fluoroprop-1-enyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 141555662
tert-Butyl (S)-4-(2,2-difluorovinyl)-2,2-dimethyloxazolidine-3-carboxylate
CID 154682267

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-4-(3-bromopropa-1,2-dienyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The IUPAC name of tert-butyl (4S)-4-(3-bromopropa-1,2-dienyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (CID 11141669) is tert-butyl (4S)-4-(3-bromopropa-1,2-dienyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (4S)-4-(3-bromopropa-1,2-dienyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for tert-butyl (4S)-4-(3-bromopropa-1,2-dienyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is CC(C)(C)OC(=O)N1[C@@H](C=C=CBr)COC1(C)C.
What is the InChIKey of tert-butyl (4S)-4-(3-bromopropa-1,2-dienyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The InChIKey is WGNJCODIGFBWPN-TYICEKJOSA-N. The full InChI is InChI=1S/C13H20BrNO3/c1-12(2,3)18-11(16)15-10(7-6-8-14)9-17-13(15,4)5/h7-8,10H,9H2,1-5H3/t6?,10-/m0/s1.
What are the key properties of tert-butyl (4S)-4-(3-bromopropa-1,2-dienyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
tert-butyl (4S)-4-(3-bromopropa-1,2-dienyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate has a molecular weight of 318.21 g/mol, XLogP of 3.42, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S)-4-(3-bromopropa-1,2-dienyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 11141669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).