3-tert-butyl-2-methylidene-1,3-oxazolidine;(2S)-2-tert-butyloxetane;(2S)-2-tert-butyloxolane;(3S)-3-tert-butyloxolane

C31H61NO4 — CID 160804436

IUPAC3-tert-butyl-2-methylidene-1,3-oxazolidine;(2S)-2-tert-butyloxetane;(2S)-2-tert-butyloxolane;(3S)-3-tert-butyloxolane
SMILESC=C1OCCN1C(C)(C)C.CC(C)(C)[C@@H]1CCCO1.CC(C)(C)[C@@H]1CCO1.CC(C)(C)[C@@H]1CCOC1
InChIInChI=1S/C8H15NO.2C8H16O.C7H14O/c1-7-9(5-6-10-7)8(2,3)4;1-8(2,3)7-4-5-9-6-7;1-8(2,3)7-5-4-6-9-7;1-7(2,3)6-4-5-8-6/h1,5-6H2,2-4H3;2*7H,4-6H2,1-3H3;6H,4-5H2,1-3H3/t;2*7-;6-/m.100/s1
InChIKeySDMRRDDBQCQNDZ-ZSHXGEIASA-N
MW511.83 g/mol
LogP7.69
Rot. Bonds

About 3-tert-butyl-2-methylidene-1,3-oxazolidine;(2S)-2-tert-butyloxetane;(2S)-2-tert-butyloxolane;(3S)-3-tert-butyloxolane

3-tert-butyl-2-methylidene-1,3-oxazolidine;(2S)-2-tert-butyloxetane;(2S)-2-tert-butyloxolane;(3S)-3-tert-butyloxolane (PubChem CID 160804436) has the molecular formula C31H61NO4 and a molecular weight of 511.83 g/mol. Its IUPAC name is 3-tert-butyl-2-methylidene-1,3-oxazolidine;(2S)-2-tert-butyloxetane;(2S)-2-tert-butyloxolane;(3S)-3-tert-butyloxolane.

Molecular Properties

Compound Name3-tert-butyl-2-methylidene-1,3-oxazolidine;(2S)-2-tert-butyloxetane;(2S)-2-tert-butyloxolane;(3S)-3-tert-butyloxolane
PubChem CID160804436
Molecular FormulaC31H61NO4
Molecular Weight511.83 g/mol
Exact Mass511.46
IUPAC Name3-tert-butyl-2-methylidene-1,3-oxazolidine;(2S)-2-tert-butyloxetane;(2S)-2-tert-butyloxolane;(3S)-3-tert-butyloxolane
SMILESC=C1OCCN1C(C)(C)C.CC(C)(C)[C@@H]1CCCO1.CC(C)(C)[C@@H]1CCO1.CC(C)(C)[C@@H]1CCOC1
InChIInChI=1S/C8H15NO.2C8H16O.C7H14O/c1-7-9(5-6-10-7)8(2,3)4;1-8(2,3)7-4-5-9-6-7;1-8(2,3)7-5-4-6-9-7;1-7(2,3)6-4-5-8-6/h1,5-6H2,2-4H3;2*7H,4-6H2,1-3H3;6H,4-5H2,1-3H3/t;2*7-;6-/m.100/s1
InChIKeySDMRRDDBQCQNDZ-ZSHXGEIASA-N
XLogP7.69
TPSA40.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.83
LogP ≤ 57.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-2-methylidene-1,3-oxazolidine;(2S)-2-tert-butyloxetane;(2S)-2-tert-butyloxolane;(3S)-3-tert-butyloxolane?
The IUPAC name of 3-tert-butyl-2-methylidene-1,3-oxazolidine;(2S)-2-tert-butyloxetane;(2S)-2-tert-butyloxolane;(3S)-3-tert-butyloxolane (CID 160804436) is 3-tert-butyl-2-methylidene-1,3-oxazolidine;(2S)-2-tert-butyloxetane;(2S)-2-tert-butyloxolane;(3S)-3-tert-butyloxolane.
What is the SMILES notation for 3-tert-butyl-2-methylidene-1,3-oxazolidine;(2S)-2-tert-butyloxetane;(2S)-2-tert-butyloxolane;(3S)-3-tert-butyloxolane?
The canonical SMILES for 3-tert-butyl-2-methylidene-1,3-oxazolidine;(2S)-2-tert-butyloxetane;(2S)-2-tert-butyloxolane;(3S)-3-tert-butyloxolane is C=C1OCCN1C(C)(C)C.CC(C)(C)[C@@H]1CCCO1.CC(C)(C)[C@@H]1CCO1.CC(C)(C)[C@@H]1CCOC1.
What is the InChIKey of 3-tert-butyl-2-methylidene-1,3-oxazolidine;(2S)-2-tert-butyloxetane;(2S)-2-tert-butyloxolane;(3S)-3-tert-butyloxolane?
The InChIKey is SDMRRDDBQCQNDZ-ZSHXGEIASA-N. The full InChI is InChI=1S/C8H15NO.2C8H16O.C7H14O/c1-7-9(5-6-10-7)8(2,3)4;1-8(2,3)7-4-5-9-6-7;1-8(2,3)7-5-4-6-9-7;1-7(2,3)6-4-5-8-6/h1,5-6H2,2-4H3;2*7H,4-6H2,1-3H3;6H,4-5H2,1-3H3/t;2*7-;6-/m.100/s1.
What are the key properties of 3-tert-butyl-2-methylidene-1,3-oxazolidine;(2S)-2-tert-butyloxetane;(2S)-2-tert-butyloxolane;(3S)-3-tert-butyloxolane?
3-tert-butyl-2-methylidene-1,3-oxazolidine;(2S)-2-tert-butyloxetane;(2S)-2-tert-butyloxolane;(3S)-3-tert-butyloxolane has a molecular weight of 511.83 g/mol, XLogP of 7.69, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-2-methylidene-1,3-oxazolidine;(2S)-2-tert-butyloxetane;(2S)-2-tert-butyloxolane;(3S)-3-tert-butyloxolane is sourced from PubChem (CID 160804436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).