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

C14H25NO5 — CID 10880699

IUPACtert-butyl (4S)-4-[(1S,2R)-1,2-dihydroxybut-3-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESC=C[C@@H](O)[C@@H](O)[C@@H]1COC(C)(C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C14H25NO5/c1-7-10(16)11(17)9-8-19-14(5,6)15(9)12(18)20-13(2,3)4/h7,9-11,16-17H,1,8H2,2-6H3/t9-,10+,11-/m0/s1
InChIKeyKHEHQZVKNHAIRY-AXFHLTTASA-N
MW287.36 g/mol
LogP1.27
Rot. Bonds3

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

tert-butyl (4S)-4-[(1S,2R)-1,2-dihydroxybut-3-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (PubChem CID 10880699) has the molecular formula C14H25NO5 and a molecular weight of 287.36 g/mol. Its IUPAC name is tert-butyl (4S)-4-[(1S,2R)-1,2-dihydroxybut-3-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S)-4-[(1S,2R)-1,2-dihydroxybut-3-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
PubChem CID10880699
Molecular FormulaC14H25NO5
Molecular Weight287.36 g/mol
Exact Mass287.17
IUPAC Nametert-butyl (4S)-4-[(1S,2R)-1,2-dihydroxybut-3-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESC=C[C@@H](O)[C@@H](O)[C@@H]1COC(C)(C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C14H25NO5/c1-7-10(16)11(17)9-8-19-14(5,6)15(9)12(18)20-13(2,3)4/h7,9-11,16-17H,1,8H2,2-6H3/t9-,10+,11-/m0/s1
InChIKeyKHEHQZVKNHAIRY-AXFHLTTASA-N
XLogP1.27
TPSA79.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl (4S)-4-[(1S,2R)-1,2-dihydroxybut-3-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate with MolForge

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Launch Full Analysis

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-[(1S)-1-hydroxybut-3-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 10107242
tert-butyl (4S)-4-[(1R)-1-hydroxybut-3-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 10468424
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-hydroxybut-3-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 11119194
tert-butyl (4S)-4-[(2S,3R)-3-ethenyloxiran-2-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 11129346
tert-butyl (4S)-4-(1-hydroxybut-3-enyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 15213827
tert-butyl (4S)-4-[(1R)-1-hydroxypent-4-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 10968083
tert-butyl (4R)-4-[(1S)-1-hydroxyprop-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 10491379
tert-butyl (4S)-4-[(1R,2R)-1-hydroxy-2-methylbut-3-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 10565080
tert-butyl (4S)-4-[(1S)-1-hydroxyprop-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 11253895
tert-butyl (4R)-4-[(1R)-1-hydroxybut-3-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 11807798

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-4-[(1S,2R)-1,2-dihydroxybut-3-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The IUPAC name of tert-butyl (4S)-4-[(1S,2R)-1,2-dihydroxybut-3-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (CID 10880699) is tert-butyl (4S)-4-[(1S,2R)-1,2-dihydroxybut-3-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (4S)-4-[(1S,2R)-1,2-dihydroxybut-3-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for tert-butyl (4S)-4-[(1S,2R)-1,2-dihydroxybut-3-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is C=C[C@@H](O)[C@@H](O)[C@@H]1COC(C)(C)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (4S)-4-[(1S,2R)-1,2-dihydroxybut-3-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The InChIKey is KHEHQZVKNHAIRY-AXFHLTTASA-N. The full InChI is InChI=1S/C14H25NO5/c1-7-10(16)11(17)9-8-19-14(5,6)15(9)12(18)20-13(2,3)4/h7,9-11,16-17H,1,8H2,2-6H3/t9-,10+,11-/m0/s1.
What are the key properties of tert-butyl (4S)-4-[(1S,2R)-1,2-dihydroxybut-3-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
tert-butyl (4S)-4-[(1S,2R)-1,2-dihydroxybut-3-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate has a molecular weight of 287.36 g/mol, XLogP of 1.27, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S)-4-[(1S,2R)-1,2-dihydroxybut-3-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 10880699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).