tert-butyl (5S)-2,2-dimethyl-5-[[(2R,3R,4R,5S)-3-methyl-4-[2-(4-methylphenyl)ethyl]-5-prop-2-enyloxolan-2-yl]methyl]-1,3-oxazolidine-3-carboxylate

C28H43NO4 — CID 121338906

IUPACtert-butyl (5S)-2,2-dimethyl-5-[[(2R,3R,4R,5S)-3-methyl-4-[2-(4-methylphenyl)ethyl]-5-prop-2-enyloxolan-2-yl]methyl]-1,3-oxazolidine-3-carboxylate
SMILESC=CC[C@@H]1O[C@H](C[C@H]2CN(C(=O)OC(C)(C)C)C(C)(C)O2)[C@H](C)[C@H]1CCc1ccc(C)cc1
InChIInChI=1S/C28H43NO4/c1-9-10-24-23(16-15-21-13-11-19(2)12-14-21)20(3)25(31-24)17-22-18-29(28(7,8)32-22)26(30)33-27(4,5)6/h9,11-14,20,22-25H,1,10,15-18H2,2-8H3/t20-,22+,23-,24+,25-/m1/s1
InChIKeyGSKPEYXARZGIHP-WRUQEBNYSA-N
MW457.66 g/mol
LogP6.29
Rot. Bonds7

About tert-butyl (5S)-2,2-dimethyl-5-[[(2R,3R,4R,5S)-3-methyl-4-[2-(4-methylphenyl)ethyl]-5-prop-2-enyloxolan-2-yl]methyl]-1,3-oxazolidine-3-carboxylate

tert-butyl (5S)-2,2-dimethyl-5-[[(2R,3R,4R,5S)-3-methyl-4-[2-(4-methylphenyl)ethyl]-5-prop-2-enyloxolan-2-yl]methyl]-1,3-oxazolidine-3-carboxylate (PubChem CID 121338906) has the molecular formula C28H43NO4 and a molecular weight of 457.66 g/mol. Its IUPAC name is tert-butyl (5S)-2,2-dimethyl-5-[[(2R,3R,4R,5S)-3-methyl-4-[2-(4-methylphenyl)ethyl]-5-prop-2-enyloxolan-2-yl]methyl]-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (5S)-2,2-dimethyl-5-[[(2R,3R,4R,5S)-3-methyl-4-[2-(4-methylphenyl)ethyl]-5-prop-2-enyloxolan-2-yl]methyl]-1,3-oxazolidine-3-carboxylate
PubChem CID121338906
Molecular FormulaC28H43NO4
Molecular Weight457.66 g/mol
Exact Mass457.32
IUPAC Nametert-butyl (5S)-2,2-dimethyl-5-[[(2R,3R,4R,5S)-3-methyl-4-[2-(4-methylphenyl)ethyl]-5-prop-2-enyloxolan-2-yl]methyl]-1,3-oxazolidine-3-carboxylate
SMILESC=CC[C@@H]1O[C@H](C[C@H]2CN(C(=O)OC(C)(C)C)C(C)(C)O2)[C@H](C)[C@H]1CCc1ccc(C)cc1
InChIInChI=1S/C28H43NO4/c1-9-10-24-23(16-15-21-13-11-19(2)12-14-21)20(3)25(31-24)17-22-18-29(28(7,8)32-22)26(30)33-27(4,5)6/h9,11-14,20,22-25H,1,10,15-18H2,2-8H3/t20-,22+,23-,24+,25-/m1/s1
InChIKeyGSKPEYXARZGIHP-WRUQEBNYSA-N
XLogP6.29
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.66
LogP ≤ 56.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze tert-butyl (5S)-2,2-dimethyl-5-[[(2R,3R,4R,5S)-3-methyl-4-[2-(4-methylphenyl)ethyl]-5-prop-2-enyloxolan-2-yl]methyl]-1,3-oxazolidine-3-carboxylate with MolForge

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Related Compounds

tert-butyl (5S)-5-[[(2R,4S,5S)-3-methoxy-4-[(4-methylphenyl)sulfonylmethyl]-5-(2-oxoethyl)oxolan-2-yl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 121342651
tert-butyl 2,2-dimethyl-5-[(4-methylphenyl)sulfonyloxymethyl]-1,3-oxazolidine-3-carboxylate
CID 154881588
tert-butyl (5S)-5-(2-hydroxyethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 171934913
tert-butyl (5S)-2,2-dimethyl-5-(3-oxopropyl)-1,3-oxazolidine-3-carboxylate
CID 178184683
tert-butyl (5S)-5-[[(2R,3R,4S,5S)-4-(benzenesulfonylmethyl)-3-methoxy-5-[[(2R,4R,6S)-4-methyl-3-methylidene-6-[2-[(2S,5R)-3-methylidene-5-[(E)-3-prop-2-enoxyprop-1-enyl]oxolan-2-yl]ethyl]oxan-2-yl]methyl]oxolan-2-yl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 118050347
tert-butyl (5S)-5-[[(2R,3R,3aR,7aS)-3-hydroxy-3,3a,4,6,7,7a-hexahydro-2H-thiopyrano[4,3-b]furan-2-yl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 178184684
tert-butyl (5R)-5-[(2S)-3-(benzenesulfonyl)-2-methylpropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 10834634
tert-butyl 4-[2-(4-methylphenyl)ethyl]piperidine-1-carboxylate
CID 65142715
tert-butyl 2,2-dimethyl-5-[(2-methylpyrazol-2-ium-1-yl)methyl]-1,3-oxazolidine-3-carboxylate;trifluoromethanesulfonate
CID 175723641
tert-butyl (3S,4R)-3-ethenyl-3-hydroxy-4-[2-[4-(trifluoromethyl)phenyl]ethyl]pyrrolidine-1-carboxylate
CID 174333394
tert-butyl (4S,5S)-4-[2-(4-bromophenyl)ethyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate
CID 67151671
trans-(1S,2S)-2-[4-[2-(4-methylphenyl)ethyl]-1,3-bis[(2-methylpropan-2-yl)oxycarbonyl]-2,5-dioxoimidazolidin-4-yl]cyclopropane-1-carboxylic acid
CID 10649118

Frequently Asked Questions

What is the IUPAC name of tert-butyl (5S)-2,2-dimethyl-5-[[(2R,3R,4R,5S)-3-methyl-4-[2-(4-methylphenyl)ethyl]-5-prop-2-enyloxolan-2-yl]methyl]-1,3-oxazolidine-3-carboxylate?
The IUPAC name of tert-butyl (5S)-2,2-dimethyl-5-[[(2R,3R,4R,5S)-3-methyl-4-[2-(4-methylphenyl)ethyl]-5-prop-2-enyloxolan-2-yl]methyl]-1,3-oxazolidine-3-carboxylate (CID 121338906) is tert-butyl (5S)-2,2-dimethyl-5-[[(2R,3R,4R,5S)-3-methyl-4-[2-(4-methylphenyl)ethyl]-5-prop-2-enyloxolan-2-yl]methyl]-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (5S)-2,2-dimethyl-5-[[(2R,3R,4R,5S)-3-methyl-4-[2-(4-methylphenyl)ethyl]-5-prop-2-enyloxolan-2-yl]methyl]-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for tert-butyl (5S)-2,2-dimethyl-5-[[(2R,3R,4R,5S)-3-methyl-4-[2-(4-methylphenyl)ethyl]-5-prop-2-enyloxolan-2-yl]methyl]-1,3-oxazolidine-3-carboxylate is C=CC[C@@H]1O[C@H](C[C@H]2CN(C(=O)OC(C)(C)C)C(C)(C)O2)[C@H](C)[C@H]1CCc1ccc(C)cc1.
What is the InChIKey of tert-butyl (5S)-2,2-dimethyl-5-[[(2R,3R,4R,5S)-3-methyl-4-[2-(4-methylphenyl)ethyl]-5-prop-2-enyloxolan-2-yl]methyl]-1,3-oxazolidine-3-carboxylate?
The InChIKey is GSKPEYXARZGIHP-WRUQEBNYSA-N. The full InChI is InChI=1S/C28H43NO4/c1-9-10-24-23(16-15-21-13-11-19(2)12-14-21)20(3)25(31-24)17-22-18-29(28(7,8)32-22)26(30)33-27(4,5)6/h9,11-14,20,22-25H,1,10,15-18H2,2-8H3/t20-,22+,23-,24+,25-/m1/s1.
What are the key properties of tert-butyl (5S)-2,2-dimethyl-5-[[(2R,3R,4R,5S)-3-methyl-4-[2-(4-methylphenyl)ethyl]-5-prop-2-enyloxolan-2-yl]methyl]-1,3-oxazolidine-3-carboxylate?
tert-butyl (5S)-2,2-dimethyl-5-[[(2R,3R,4R,5S)-3-methyl-4-[2-(4-methylphenyl)ethyl]-5-prop-2-enyloxolan-2-yl]methyl]-1,3-oxazolidine-3-carboxylate has a molecular weight of 457.66 g/mol, XLogP of 6.29, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (5S)-2,2-dimethyl-5-[[(2R,3R,4R,5S)-3-methyl-4-[2-(4-methylphenyl)ethyl]-5-prop-2-enyloxolan-2-yl]methyl]-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 121338906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).