tert-butyl (4R)-4-[(Z,1S)-1-hydroxy-4,4-dimethoxybut-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

C16H29NO6 — CID 14609568

IUPACtert-butyl (4R)-4-[(Z,1S)-1-hydroxy-4,4-dimethoxybut-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESCOC(/C=C\[C@H](O)[C@H]1COC(C)(C)N1C(=O)OC(C)(C)C)OC
InChIInChI=1S/C16H29NO6/c1-15(2,3)23-14(19)17-11(10-22-16(17,4)5)12(18)8-9-13(20-6)21-7/h8-9,11-13,18H,10H2,1-7H3/b9-8-/t11-,12+/m1/s1
InChIKeyCPSGXTNVNRVDEM-STNFYNBXSA-N
MW331.41 g/mol
LogP1.89
Rot. Bonds5

About tert-butyl (4R)-4-[(Z,1S)-1-hydroxy-4,4-dimethoxybut-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

tert-butyl (4R)-4-[(Z,1S)-1-hydroxy-4,4-dimethoxybut-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (PubChem CID 14609568) has the molecular formula C16H29NO6 and a molecular weight of 331.41 g/mol. Its IUPAC name is tert-butyl (4R)-4-[(Z,1S)-1-hydroxy-4,4-dimethoxybut-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (4R)-4-[(Z,1S)-1-hydroxy-4,4-dimethoxybut-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
PubChem CID14609568
Molecular FormulaC16H29NO6
Molecular Weight331.41 g/mol
Exact Mass331.20
IUPAC Nametert-butyl (4R)-4-[(Z,1S)-1-hydroxy-4,4-dimethoxybut-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESCOC(/C=C\[C@H](O)[C@H]1COC(C)(C)N1C(=O)OC(C)(C)C)OC
InChIInChI=1S/C16H29NO6/c1-15(2,3)23-14(19)17-11(10-22-16(17,4)5)12(18)8-9-13(20-6)21-7/h8-9,11-13,18H,10H2,1-7H3/b9-8-/t11-,12+/m1/s1
InChIKeyCPSGXTNVNRVDEM-STNFYNBXSA-N
XLogP1.89
TPSA77.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.41
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (4S)-4-[(1R)-1-hydroxyprop-2-en-1-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 10777541
tert-butyl (4S)-4-[(E,1R)-1-hydroxyhexadec-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 10670742
tert-butyl (4R)-4-[(1R)-1-hydroxyprop-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 10801138
N-Boc-D-erythro-sphingosine-2,3-N,O-acetonide
CID 44817240
tert-butyl (4R)-4-[(1S)-1-hydroxyprop-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 10491379
tert-Butyl (S)-4-((R,E)-1-((tert-butyldimethylsilyl)oxy)hexadec-2-en-1-yl)-2,2-dimethyloxazolidine-3-carboxylate
CID 11070227
tert-butyl (4S)-4-[(1S)-1-hydroxyprop-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 11253895
tert-butyl (4S)-2,2-dimethyl-4-[(2R,5S)-5-methyl-2,5-dihydrofuran-2-yl]-1,3-oxazolidine-3-carboxylate
CID 134884853
tert-butyl (4R)-4-[(E,1R)-4-ethoxy-1-hydroxy-4-oxobut-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 135001478
tert-butyl (4R)-4-[(2R)-2,5-dihydrofuran-2-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 135036889
tert-butyl 4-[(2S)-2,5-dihydrofuran-2-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 135036905
tert-butyl (4S)-4-(1-hydroxyprop-2-enyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 10539081

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4R)-4-[(Z,1S)-1-hydroxy-4,4-dimethoxybut-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The IUPAC name of tert-butyl (4R)-4-[(Z,1S)-1-hydroxy-4,4-dimethoxybut-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (CID 14609568) is tert-butyl (4R)-4-[(Z,1S)-1-hydroxy-4,4-dimethoxybut-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (4R)-4-[(Z,1S)-1-hydroxy-4,4-dimethoxybut-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for tert-butyl (4R)-4-[(Z,1S)-1-hydroxy-4,4-dimethoxybut-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is COC(/C=C\[C@H](O)[C@H]1COC(C)(C)N1C(=O)OC(C)(C)C)OC.
What is the InChIKey of tert-butyl (4R)-4-[(Z,1S)-1-hydroxy-4,4-dimethoxybut-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The InChIKey is CPSGXTNVNRVDEM-STNFYNBXSA-N. The full InChI is InChI=1S/C16H29NO6/c1-15(2,3)23-14(19)17-11(10-22-16(17,4)5)12(18)8-9-13(20-6)21-7/h8-9,11-13,18H,10H2,1-7H3/b9-8-/t11-,12+/m1/s1.
What are the key properties of tert-butyl (4R)-4-[(Z,1S)-1-hydroxy-4,4-dimethoxybut-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
tert-butyl (4R)-4-[(Z,1S)-1-hydroxy-4,4-dimethoxybut-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate has a molecular weight of 331.41 g/mol, XLogP of 1.89, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4R)-4-[(Z,1S)-1-hydroxy-4,4-dimethoxybut-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 14609568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).