tert-butyl (4R,5R)-4-ethenyl-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate;tert-butyl N-[(3R,4R)-4-hydroxypent-1-en-3-yl]carbamate;methane

C25H50N2O6 — CID 162259502

IUPACtert-butyl (4R,5R)-4-ethenyl-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate;tert-butyl N-[(3R,4R)-4-hydroxypent-1-en-3-yl]carbamate;methane
SMILESC.C.C=C[C@@H](NC(=O)OC(C)(C)C)[C@@H](C)O.C=C[C@@H]1[C@@H](C)OC(C)(C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C13H23NO3.C10H19NO3.2CH4/c1-8-10-9(2)16-13(6,7)14(10)11(15)17-12(3,4)5;1-6-8(7(2)12)11-9(13)14-10(3,4)5;;/h8-10H,1H2,2-7H3;6-8,12H,1H2,2-5H3,(H,11,13);2*1H4/t9-,10-;7-,8-;;/m11../s1
InChIKeyZZAUAZOVENWRSM-ZLQPVHTFSA-N
MW474.68 g/mol
LogP5.65
Rot. Bonds4

About tert-butyl (4R,5R)-4-ethenyl-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate;tert-butyl N-[(3R,4R)-4-hydroxypent-1-en-3-yl]carbamate;methane

tert-butyl (4R,5R)-4-ethenyl-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate;tert-butyl N-[(3R,4R)-4-hydroxypent-1-en-3-yl]carbamate;methane (PubChem CID 162259502) has the molecular formula C25H50N2O6 and a molecular weight of 474.68 g/mol. Its IUPAC name is tert-butyl (4R,5R)-4-ethenyl-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate;tert-butyl N-[(3R,4R)-4-hydroxypent-1-en-3-yl]carbamate;methane.

Molecular Properties

Compound Nametert-butyl (4R,5R)-4-ethenyl-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate;tert-butyl N-[(3R,4R)-4-hydroxypent-1-en-3-yl]carbamate;methane
PubChem CID162259502
Molecular FormulaC25H50N2O6
Molecular Weight474.68 g/mol
Exact Mass474.37
IUPAC Nametert-butyl (4R,5R)-4-ethenyl-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate;tert-butyl N-[(3R,4R)-4-hydroxypent-1-en-3-yl]carbamate;methane
SMILESC.C.C=C[C@@H](NC(=O)OC(C)(C)C)[C@@H](C)O.C=C[C@@H]1[C@@H](C)OC(C)(C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C13H23NO3.C10H19NO3.2CH4/c1-8-10-9(2)16-13(6,7)14(10)11(15)17-12(3,4)5;1-6-8(7(2)12)11-9(13)14-10(3,4)5;;/h8-10H,1H2,2-7H3;6-8,12H,1H2,2-5H3,(H,11,13);2*1H4/t9-,10-;7-,8-;;/m11../s1
InChIKeyZZAUAZOVENWRSM-ZLQPVHTFSA-N
XLogP5.65
TPSA97.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.68
LogP ≤ 55.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (4R,5R)-4-ethenyl-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate;(2R,3R)-3-methylpent-4-en-2-ol
CID 158619626
tert-butyl 4-ethenyl-2,2-dimethyl-5-phenyl-1,3-oxazolidine-3-carboxylate
CID 77450449
tert-butyl (4S,5R)-4-[[2-[[(2S,3R)-3-hydroxy-1-methoxy-1-oxobutan-2-yl]amino]-2-oxoethyl]carbamoyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate
CID 11419025
tert-butyl (4R,5S)-2,2,5-trimethyl-4-[(propan-2-ylcarbamoylamino)methyl]-1,3-oxazolidine-3-carboxylate
CID 96538264
2,2,5-trimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidine-4-carboxylic acid
CID 54594433
tert-butyl N-[(3S)-4-hydroxy-2-methylhex-5-en-3-yl]carbamate
CID 11322160
tert-butyl (4S,5R)-4-(hydroxymethyl)-2,2-dimethyl-5-propan-2-yl-1,3-oxazolidine-3-carboxylate
CID 70020533
tert-butyl (4S,5S)-4-carbamoyl-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate
CID 95903192
tert-butyl (4R,5R)-4-[(1R)-1-(benzylamino)prop-2-enyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate
CID 101074532
tert-butyl N-[(3S,4S)-4,5-dihydroxypent-1-en-3-yl]carbamate
CID 10878590
tert-butyl (4R,5S)-5-[(1S)-1-acetyloxyprop-2-enyl]-2,2-dimethyl-4-prop-2-enyl-1,3-oxazolidine-3-carboxylate
CID 102255288
tert-butyl (4R,5R)-5-[(1S)-1-acetyloxyprop-2-enyl]-2,2-dimethyl-4-prop-2-enyl-1,3-oxazolidine-3-carboxylate
CID 102255285

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4R,5R)-4-ethenyl-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate;tert-butyl N-[(3R,4R)-4-hydroxypent-1-en-3-yl]carbamate;methane?
The IUPAC name of tert-butyl (4R,5R)-4-ethenyl-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate;tert-butyl N-[(3R,4R)-4-hydroxypent-1-en-3-yl]carbamate;methane (CID 162259502) is tert-butyl (4R,5R)-4-ethenyl-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate;tert-butyl N-[(3R,4R)-4-hydroxypent-1-en-3-yl]carbamate;methane.
What is the SMILES notation for tert-butyl (4R,5R)-4-ethenyl-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate;tert-butyl N-[(3R,4R)-4-hydroxypent-1-en-3-yl]carbamate;methane?
The canonical SMILES for tert-butyl (4R,5R)-4-ethenyl-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate;tert-butyl N-[(3R,4R)-4-hydroxypent-1-en-3-yl]carbamate;methane is C.C.C=C[C@@H](NC(=O)OC(C)(C)C)[C@@H](C)O.C=C[C@@H]1[C@@H](C)OC(C)(C)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (4R,5R)-4-ethenyl-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate;tert-butyl N-[(3R,4R)-4-hydroxypent-1-en-3-yl]carbamate;methane?
The InChIKey is ZZAUAZOVENWRSM-ZLQPVHTFSA-N. The full InChI is InChI=1S/C13H23NO3.C10H19NO3.2CH4/c1-8-10-9(2)16-13(6,7)14(10)11(15)17-12(3,4)5;1-6-8(7(2)12)11-9(13)14-10(3,4)5;;/h8-10H,1H2,2-7H3;6-8,12H,1H2,2-5H3,(H,11,13);2*1H4/t9-,10-;7-,8-;;/m11../s1.
What are the key properties of tert-butyl (4R,5R)-4-ethenyl-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate;tert-butyl N-[(3R,4R)-4-hydroxypent-1-en-3-yl]carbamate;methane?
tert-butyl (4R,5R)-4-ethenyl-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate;tert-butyl N-[(3R,4R)-4-hydroxypent-1-en-3-yl]carbamate;methane has a molecular weight of 474.68 g/mol, XLogP of 5.65, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4R,5R)-4-ethenyl-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate;tert-butyl N-[(3R,4R)-4-hydroxypent-1-en-3-yl]carbamate;methane is sourced from PubChem (CID 162259502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).