tert-butyl (4R,5S)-5-[(1S)-1-acetyloxyprop-2-enyl]-2,2-dimethyl-4-prop-2-enyl-1,3-oxazolidine-3-carboxylate

C18H29NO5 — CID 102255288

IUPACtert-butyl (4R,5S)-5-[(1S)-1-acetyloxyprop-2-enyl]-2,2-dimethyl-4-prop-2-enyl-1,3-oxazolidine-3-carboxylate
SMILESC=CC[C@@H]1[C@@H]([C@H](C=C)OC(C)=O)OC(C)(C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C18H29NO5/c1-9-11-13-15(14(10-2)22-12(3)20)23-18(7,8)19(13)16(21)24-17(4,5)6/h9-10,13-15H,1-2,11H2,3-8H3/t13-,14+,15+/m1/s1
InChIKeyITQHMELECSBWPP-ILXRZTDVSA-N
MW339.43 g/mol
LogP3.42
Rot. Bonds5

About tert-butyl (4R,5S)-5-[(1S)-1-acetyloxyprop-2-enyl]-2,2-dimethyl-4-prop-2-enyl-1,3-oxazolidine-3-carboxylate

tert-butyl (4R,5S)-5-[(1S)-1-acetyloxyprop-2-enyl]-2,2-dimethyl-4-prop-2-enyl-1,3-oxazolidine-3-carboxylate (PubChem CID 102255288) has the molecular formula C18H29NO5 and a molecular weight of 339.43 g/mol. Its IUPAC name is tert-butyl (4R,5S)-5-[(1S)-1-acetyloxyprop-2-enyl]-2,2-dimethyl-4-prop-2-enyl-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (4R,5S)-5-[(1S)-1-acetyloxyprop-2-enyl]-2,2-dimethyl-4-prop-2-enyl-1,3-oxazolidine-3-carboxylate
PubChem CID102255288
Molecular FormulaC18H29NO5
Molecular Weight339.43 g/mol
Exact Mass339.20
IUPAC Nametert-butyl (4R,5S)-5-[(1S)-1-acetyloxyprop-2-enyl]-2,2-dimethyl-4-prop-2-enyl-1,3-oxazolidine-3-carboxylate
SMILESC=CC[C@@H]1[C@@H]([C@H](C=C)OC(C)=O)OC(C)(C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C18H29NO5/c1-9-11-13-15(14(10-2)22-12(3)20)23-18(7,8)19(13)16(21)24-17(4,5)6/h9-10,13-15H,1-2,11H2,3-8H3/t13-,14+,15+/m1/s1
InChIKeyITQHMELECSBWPP-ILXRZTDVSA-N
XLogP3.42
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.43
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (4R,5R)-5-[(1S)-1-acetyloxyprop-2-enyl]-2,2-dimethyl-4-prop-2-enyl-1,3-oxazolidine-3-carboxylate
CID 102255285
tert-butyl (4R,5R)-5-[(1R)-1-acetyloxyprop-2-enyl]-2,2-dimethyl-4-prop-2-enyl-1,3-oxazolidine-3-carboxylate
CID 11660120
tert-butyl (4S,5R)-4-(hydroxymethyl)-2,2-dimethyl-5-propan-2-yl-1,3-oxazolidine-3-carboxylate
CID 70020533
tert-butyl 5-[3-(hydroxymethyl)oxiran-2-yl]-2,2-dimethyl-4-prop-2-enyl-1,3-oxazolidine-3-carboxylate
CID 76513548
tert-butyl (4R)-2,2-dimethyl-4-prop-2-enyl-1,3-oxazolidine-3-carboxylate
CID 101170002
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 (4S,5S)-5-(cyanomethyl)-2,2-dimethyl-4-(2-methylpropyl)-1,3-oxazolidine-3-carboxylate
CID 11472003
tert-butyl (4R,5R)-4-(cyclohexylmethyl)-5-(1-hydroxy-2-methoxycarbonylpent-4-enyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 70399386
bis[bis[bis(phosphanyl)phosphanyl]phosphanyl]-[bis(phosphanyl)phosphanyl-[bis(phosphanyl)phosphanyl-(diphosphanyl)phosphanyl]phosphanyl]phosphane;tert-butyl (4R,5S)-4-(1-acetyloxyprop-2-enyl)-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate;tert-butyl (4R,5S)-4-formyl-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate
CID 159667389
tert-butyl (4S,5S)-4-[(3,5-difluorophenyl)methyl]-5-ethenyl-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 67562555
tert-butyl (4S,5S)-4-(iodomethyl)-5-(methoxymethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 140879292
tert-butyl (4R)-4-[(1S)-1-hydroxyprop-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 10491379

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4R,5S)-5-[(1S)-1-acetyloxyprop-2-enyl]-2,2-dimethyl-4-prop-2-enyl-1,3-oxazolidine-3-carboxylate?
The IUPAC name of tert-butyl (4R,5S)-5-[(1S)-1-acetyloxyprop-2-enyl]-2,2-dimethyl-4-prop-2-enyl-1,3-oxazolidine-3-carboxylate (CID 102255288) is tert-butyl (4R,5S)-5-[(1S)-1-acetyloxyprop-2-enyl]-2,2-dimethyl-4-prop-2-enyl-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (4R,5S)-5-[(1S)-1-acetyloxyprop-2-enyl]-2,2-dimethyl-4-prop-2-enyl-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for tert-butyl (4R,5S)-5-[(1S)-1-acetyloxyprop-2-enyl]-2,2-dimethyl-4-prop-2-enyl-1,3-oxazolidine-3-carboxylate is C=CC[C@@H]1[C@@H]([C@H](C=C)OC(C)=O)OC(C)(C)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (4R,5S)-5-[(1S)-1-acetyloxyprop-2-enyl]-2,2-dimethyl-4-prop-2-enyl-1,3-oxazolidine-3-carboxylate?
The InChIKey is ITQHMELECSBWPP-ILXRZTDVSA-N. The full InChI is InChI=1S/C18H29NO5/c1-9-11-13-15(14(10-2)22-12(3)20)23-18(7,8)19(13)16(21)24-17(4,5)6/h9-10,13-15H,1-2,11H2,3-8H3/t13-,14+,15+/m1/s1.
What are the key properties of tert-butyl (4R,5S)-5-[(1S)-1-acetyloxyprop-2-enyl]-2,2-dimethyl-4-prop-2-enyl-1,3-oxazolidine-3-carboxylate?
tert-butyl (4R,5S)-5-[(1S)-1-acetyloxyprop-2-enyl]-2,2-dimethyl-4-prop-2-enyl-1,3-oxazolidine-3-carboxylate has a molecular weight of 339.43 g/mol, XLogP of 3.42, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4R,5S)-5-[(1S)-1-acetyloxyprop-2-enyl]-2,2-dimethyl-4-prop-2-enyl-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 102255288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).