(4S)-3-tert-butyl-4-methyl-4H-1,2-oxazol-5-one

C8H13NO2 — CID 98089092

IUPAC(4S)-3-tert-butyl-4-methyl-4H-1,2-oxazol-5-one
SMILESC[C@@H]1C(=O)ON=C1C(C)(C)C
InChIInChI=1S/C8H13NO2/c1-5-6(8(2,3)4)9-11-7(5)10/h5H,1-4H3/t5-/m0/s1
InChIKeyJGQGLZMTQUDUQX-YFKPBYRVSA-N
MW155.20 g/mol
LogP1.58
Rot. Bonds

About (4S)-3-tert-butyl-4-methyl-4H-1,2-oxazol-5-one

(4S)-3-tert-butyl-4-methyl-4H-1,2-oxazol-5-one (PubChem CID 98089092) has the molecular formula C8H13NO2 and a molecular weight of 155.20 g/mol. Its IUPAC name is (4S)-3-tert-butyl-4-methyl-4H-1,2-oxazol-5-one.

Molecular Properties

Compound Name(4S)-3-tert-butyl-4-methyl-4H-1,2-oxazol-5-one
PubChem CID98089092
Molecular FormulaC8H13NO2
Molecular Weight155.20 g/mol
Exact Mass155.09
IUPAC Name(4S)-3-tert-butyl-4-methyl-4H-1,2-oxazol-5-one
SMILESC[C@@H]1C(=O)ON=C1C(C)(C)C
InChIInChI=1S/C8H13NO2/c1-5-6(8(2,3)4)9-11-7(5)10/h5H,1-4H3/t5-/m0/s1
InChIKeyJGQGLZMTQUDUQX-YFKPBYRVSA-N
XLogP1.58
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.20
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'oxime_2', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

2-(4-methyl-5-oxo-4H-1,2-oxazol-3-yl)acetonitrile
CID 83857108
3-(4-chlorophenyl)-4-methyl-4H-1,2-oxazol-5-one
CID 130679253
3-tert-butyl-4-(3-tert-butyl-4-methyl-5-oxo-1,2-oxazol-4-yl)-4-methyl-1,2-oxazol-5-one
CID 10267267
4-methyl-3-(piperidin-4-ylmethyl)-4H-1,2-oxazol-5-one
CID 83857123
4-(4-methyl-5-oxo-4H-1,2-oxazol-3-yl)butanoic acid
CID 83857101
3-(1-hydroxy-2-methylpropan-2-yl)oxazet-4-one
CID 70372085
4-methyl-3-(pyrrolidin-2-ylmethyl)-4H-1,2-oxazol-5-one
CID 83857125
(3aS,6S,6aR)-3-tert-butyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazol-6-ol
CID 131133865
(3R,4S)-4-tert-butyl-3-methyloxetan-2-one
CID 13024582
(3R,4E)-4-ethylidene-3-methyloxetan-2-one
CID 134893121
4-tert-butyl-3-methyloxetan-2-one
CID 13024580
(4E)-4-ethylidene-3-methyloxetan-2-one
CID 18720715

Frequently Asked Questions

What is the IUPAC name of (4S)-3-tert-butyl-4-methyl-4H-1,2-oxazol-5-one?
The IUPAC name of (4S)-3-tert-butyl-4-methyl-4H-1,2-oxazol-5-one (CID 98089092) is (4S)-3-tert-butyl-4-methyl-4H-1,2-oxazol-5-one.
What is the SMILES notation for (4S)-3-tert-butyl-4-methyl-4H-1,2-oxazol-5-one?
The canonical SMILES for (4S)-3-tert-butyl-4-methyl-4H-1,2-oxazol-5-one is C[C@@H]1C(=O)ON=C1C(C)(C)C.
What is the InChIKey of (4S)-3-tert-butyl-4-methyl-4H-1,2-oxazol-5-one?
The InChIKey is JGQGLZMTQUDUQX-YFKPBYRVSA-N. The full InChI is InChI=1S/C8H13NO2/c1-5-6(8(2,3)4)9-11-7(5)10/h5H,1-4H3/t5-/m0/s1.
What are the key properties of (4S)-3-tert-butyl-4-methyl-4H-1,2-oxazol-5-one?
(4S)-3-tert-butyl-4-methyl-4H-1,2-oxazol-5-one has a molecular weight of 155.20 g/mol, XLogP of 1.58, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3-tert-butyl-4-methyl-4H-1,2-oxazol-5-one is sourced from PubChem (CID 98089092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).