tert-butyl (4S)-4-(1-hydroxyprop-2-enyl)-2,2-dimethoxy-1,3-oxazolidine-3-carboxylate

C13H23NO6 — CID 177252161

IUPACtert-butyl (4S)-4-(1-hydroxyprop-2-enyl)-2,2-dimethoxy-1,3-oxazolidine-3-carboxylate
SMILESC=CC(O)[C@@H]1COC(OC)(OC)N1C(=O)OC(C)(C)C
InChIInChI=1S/C13H23NO6/c1-7-10(15)9-8-19-13(17-5,18-6)14(9)11(16)20-12(2,3)4/h7,9-10,15H,1,8H2,2-6H3/t9-,10?/m0/s1
InChIKeyATXJQGROISETEY-RGURZIINSA-N
MW289.33 g/mol
LogP1.07
Rot. Bonds4

About tert-butyl (4S)-4-(1-hydroxyprop-2-enyl)-2,2-dimethoxy-1,3-oxazolidine-3-carboxylate

tert-butyl (4S)-4-(1-hydroxyprop-2-enyl)-2,2-dimethoxy-1,3-oxazolidine-3-carboxylate (PubChem CID 177252161) has the molecular formula C13H23NO6 and a molecular weight of 289.33 g/mol. Its IUPAC name is tert-butyl (4S)-4-(1-hydroxyprop-2-enyl)-2,2-dimethoxy-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S)-4-(1-hydroxyprop-2-enyl)-2,2-dimethoxy-1,3-oxazolidine-3-carboxylate
PubChem CID177252161
Molecular FormulaC13H23NO6
Molecular Weight289.33 g/mol
Exact Mass289.15
IUPAC Nametert-butyl (4S)-4-(1-hydroxyprop-2-enyl)-2,2-dimethoxy-1,3-oxazolidine-3-carboxylate
SMILESC=CC(O)[C@@H]1COC(OC)(OC)N1C(=O)OC(C)(C)C
InChIInChI=1S/C13H23NO6/c1-7-10(15)9-8-19-13(17-5,18-6)14(9)11(16)20-12(2,3)4/h7,9-10,15H,1,8H2,2-6H3/t9-,10?/m0/s1
InChIKeyATXJQGROISETEY-RGURZIINSA-N
XLogP1.07
TPSA77.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 51.07
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 (4R)-4-[(1R)-1-hydroxyprop-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 10801138
tert-butyl (4R)-4-[(1S)-1-hydroxyprop-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 10491379
tert-butyl (4S)-4-[(1S)-1-hydroxyprop-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 11253895
(4R)-4-[(1S)-1-hydroxyprop-2-enyl]-3-prop-2-enyl-1,3-oxazolidin-2-one
CID 11298337
tert-butyl (4S)-4-[(1S)-1-(methoxymethoxy)prop-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 134835532
tert-butyl (4S)-4-[(1R)-1-hydroxypenta-2,3-dienyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 134884658
tert-butyl (4S)-4-(1-hydroxybuta-2,3-dienyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 134931744
tert-butyl (4S)-4-(1-hydroxyprop-2-enyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 10539081
(4R)-1-(3-Boc-2,2-dimethyloxazolidin-4-yl)prop-2-en-1-ol
CID 57113615
4-(1-Hydroxy-1-methyl-allyl)-2,2-dimethyl-oxazolidine-3-carboxylic acid tert-butyl ester
CID 69597644
tert-butyl (4S)-4-[(E,1R)-1-hydroxybut-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 101489636

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-4-(1-hydroxyprop-2-enyl)-2,2-dimethoxy-1,3-oxazolidine-3-carboxylate?
The IUPAC name of tert-butyl (4S)-4-(1-hydroxyprop-2-enyl)-2,2-dimethoxy-1,3-oxazolidine-3-carboxylate (CID 177252161) is tert-butyl (4S)-4-(1-hydroxyprop-2-enyl)-2,2-dimethoxy-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (4S)-4-(1-hydroxyprop-2-enyl)-2,2-dimethoxy-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for tert-butyl (4S)-4-(1-hydroxyprop-2-enyl)-2,2-dimethoxy-1,3-oxazolidine-3-carboxylate is C=CC(O)[C@@H]1COC(OC)(OC)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (4S)-4-(1-hydroxyprop-2-enyl)-2,2-dimethoxy-1,3-oxazolidine-3-carboxylate?
The InChIKey is ATXJQGROISETEY-RGURZIINSA-N. The full InChI is InChI=1S/C13H23NO6/c1-7-10(15)9-8-19-13(17-5,18-6)14(9)11(16)20-12(2,3)4/h7,9-10,15H,1,8H2,2-6H3/t9-,10?/m0/s1.
What are the key properties of tert-butyl (4S)-4-(1-hydroxyprop-2-enyl)-2,2-dimethoxy-1,3-oxazolidine-3-carboxylate?
tert-butyl (4S)-4-(1-hydroxyprop-2-enyl)-2,2-dimethoxy-1,3-oxazolidine-3-carboxylate has a molecular weight of 289.33 g/mol, XLogP of 1.07, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S)-4-(1-hydroxyprop-2-enyl)-2,2-dimethoxy-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 177252161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).