tert-butyl 4-[(E,2R)-3-(hydroxymethyl)pent-3-en-2-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

C16H29NO4 — CID 102308156

IUPACtert-butyl 4-[(E,2R)-3-(hydroxymethyl)pent-3-en-2-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESC/C=C(/CO)[C@@H](C)C1COC(C)(C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C16H29NO4/c1-8-12(9-18)11(2)13-10-20-16(6,7)17(13)14(19)21-15(3,4)5/h8,11,13,18H,9-10H2,1-7H3/b12-8-/t11-,13?/m1/s1
InChIKeyAJFOULRFHRDJLX-MWXRYTQXSA-N
MW299.41 g/mol
LogP2.93
Rot. Bonds3

About tert-butyl 4-[(E,2R)-3-(hydroxymethyl)pent-3-en-2-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

tert-butyl 4-[(E,2R)-3-(hydroxymethyl)pent-3-en-2-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (PubChem CID 102308156) has the molecular formula C16H29NO4 and a molecular weight of 299.41 g/mol. Its IUPAC name is tert-butyl 4-[(E,2R)-3-(hydroxymethyl)pent-3-en-2-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(E,2R)-3-(hydroxymethyl)pent-3-en-2-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
PubChem CID102308156
Molecular FormulaC16H29NO4
Molecular Weight299.41 g/mol
Exact Mass299.21
IUPAC Nametert-butyl 4-[(E,2R)-3-(hydroxymethyl)pent-3-en-2-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESC/C=C(/CO)[C@@H](C)C1COC(C)(C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C16H29NO4/c1-8-12(9-18)11(2)13-10-20-16(6,7)17(13)14(19)21-15(3,4)5/h8,11,13,18H,9-10H2,1-7H3/b12-8-/t11-,13?/m1/s1
InChIKeyAJFOULRFHRDJLX-MWXRYTQXSA-N
XLogP2.93
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.41
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze tert-butyl 4-[(E,2R)-3-(hydroxymethyl)pent-3-en-2-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate with MolForge

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Related Compounds

tert-butyl 4-[(3S)-1-hydroxyhex-4-en-3-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 175210367
tert-butyl (4S)-4-[(1S,2R)-1,2-dihydroxybutyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 11449120
tert-butyl (4R)-4-[(1S)-1-hydroxyprop-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 10491379
tert-butyl 4-(4-methoxy-4-oxobutan-2-yl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 14523069
tert-butyl 4-[(2S)-2-hydroxypropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 118469598
tert-butyl (4R)-4-[(1R)-1,2-dimethoxypropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 171108497
tert-butyl 4-[(1S)-4-amino-1-hydroxybut-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 91363979
tert-butyl (4R)-2,2-dimethyl-4-[1-(methylamino)-3-oxopropyl]-1,3-oxazolidine-3-carboxylate
CID 88860361
tert-butyl (4S)-4-(3-hydroxy-2-methylprop-1-enyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 91132840
tert-butyl (4S)-4-[(S)-cyano(hydroxy)methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 11065036
[[(4R)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]-hydroxymethyl]-trifluoroboranuide
CID 135003670
tert-butyl (4R)-4-[(1S)-1-hydroxy-3-methoxy-3-oxopropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 11392503

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(E,2R)-3-(hydroxymethyl)pent-3-en-2-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The IUPAC name of tert-butyl 4-[(E,2R)-3-(hydroxymethyl)pent-3-en-2-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (CID 102308156) is tert-butyl 4-[(E,2R)-3-(hydroxymethyl)pent-3-en-2-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl 4-[(E,2R)-3-(hydroxymethyl)pent-3-en-2-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for tert-butyl 4-[(E,2R)-3-(hydroxymethyl)pent-3-en-2-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is C/C=C(/CO)[C@@H](C)C1COC(C)(C)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 4-[(E,2R)-3-(hydroxymethyl)pent-3-en-2-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The InChIKey is AJFOULRFHRDJLX-MWXRYTQXSA-N. The full InChI is InChI=1S/C16H29NO4/c1-8-12(9-18)11(2)13-10-20-16(6,7)17(13)14(19)21-15(3,4)5/h8,11,13,18H,9-10H2,1-7H3/b12-8-/t11-,13?/m1/s1.
What are the key properties of tert-butyl 4-[(E,2R)-3-(hydroxymethyl)pent-3-en-2-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
tert-butyl 4-[(E,2R)-3-(hydroxymethyl)pent-3-en-2-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate has a molecular weight of 299.41 g/mol, XLogP of 2.93, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(E,2R)-3-(hydroxymethyl)pent-3-en-2-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 102308156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).