(4S)-4-tert-butyl-2-(1-chloro-2-methylpropan-2-yl)-4,5-dihydro-1,3-oxazole

C11H20ClNO — CID 11680136

IUPAC(4S)-4-tert-butyl-2-(1-chloro-2-methylpropan-2-yl)-4,5-dihydro-1,3-oxazole
SMILESCC(C)(CCl)C1=N[C@@H](C(C)(C)C)CO1
InChIInChI=1S/C11H20ClNO/c1-10(2,3)8-6-14-9(13-8)11(4,5)7-12/h8H,6-7H2,1-5H3/t8-/m1/s1
InChIKeyRJHBSWHTZMKNJY-MRVPVSSYSA-N
MW217.74 g/mol
LogP3.09
Rot. Bonds2

About (4S)-4-tert-butyl-2-(1-chloro-2-methylpropan-2-yl)-4,5-dihydro-1,3-oxazole

(4S)-4-tert-butyl-2-(1-chloro-2-methylpropan-2-yl)-4,5-dihydro-1,3-oxazole (PubChem CID 11680136) has the molecular formula C11H20ClNO and a molecular weight of 217.74 g/mol. Its IUPAC name is (4S)-4-tert-butyl-2-(1-chloro-2-methylpropan-2-yl)-4,5-dihydro-1,3-oxazole.

Molecular Properties

Compound Name(4S)-4-tert-butyl-2-(1-chloro-2-methylpropan-2-yl)-4,5-dihydro-1,3-oxazole
PubChem CID11680136
Molecular FormulaC11H20ClNO
Molecular Weight217.74 g/mol
Exact Mass217.12
IUPAC Name(4S)-4-tert-butyl-2-(1-chloro-2-methylpropan-2-yl)-4,5-dihydro-1,3-oxazole
SMILESCC(C)(CCl)C1=N[C@@H](C(C)(C)C)CO1
InChIInChI=1S/C11H20ClNO/c1-10(2,3)8-6-14-9(13-8)11(4,5)7-12/h8H,6-7H2,1-5H3/t8-/m1/s1
InChIKeyRJHBSWHTZMKNJY-MRVPVSSYSA-N
XLogP3.09
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.74
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(4S)-2-(1-Chloro-2-methylpropan-2-yl)-4-(propan-2-yl)-4,5-dihydro-1,3-oxazole
CID 58510235
Bis-t-butyloxazoline
CID 18343615
[2-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]-3-chloro-2-methylpropyl] acetate
CID 11579972
(4S)-4-tert-butyl-2-(1-chloro-3-iodo-2-methylpropan-2-yl)-4,5-dihydro-1,3-oxazole
CID 101382779
[2-[(4R)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]-3-chloro-2-methylpropyl] acetate
CID 135053689
(4R)-4-tert-butyl-2-(2-methylbutan-2-yl)-4,5-dihydro-1,3-oxazole
CID 135076010
(4R)-4-tert-butyl-2-(1-chloro-2-methylpropan-2-yl)-4,5-dihydro-1,3-oxazole
CID 135085620
(4S)-4-tert-butyl-2-(2-methylbutan-2-yl)-4,5-dihydro-1,3-oxazole
CID 11701209
Oxazole, 2,4-bis(1,1-dimethylethyl)-4,5-dihydro-, (4S)-
CID 12175777
(4R)-2,4-ditert-butyl-4,5-dihydro-1,3-oxazole
CID 59893985
2-(1-Chloro-2-methylpropan-2-yl)-4-propan-2-yl-4,5-dihydro-1,3-oxazole
CID 71317491
4-Tert-butyl-2-(1-chloro-2-methylpropan-2-yl)-4,5-dihydro-1,3-oxazole
CID 73059929

Frequently Asked Questions

What is the IUPAC name of (4S)-4-tert-butyl-2-(1-chloro-2-methylpropan-2-yl)-4,5-dihydro-1,3-oxazole?
The IUPAC name of (4S)-4-tert-butyl-2-(1-chloro-2-methylpropan-2-yl)-4,5-dihydro-1,3-oxazole (CID 11680136) is (4S)-4-tert-butyl-2-(1-chloro-2-methylpropan-2-yl)-4,5-dihydro-1,3-oxazole.
What is the SMILES notation for (4S)-4-tert-butyl-2-(1-chloro-2-methylpropan-2-yl)-4,5-dihydro-1,3-oxazole?
The canonical SMILES for (4S)-4-tert-butyl-2-(1-chloro-2-methylpropan-2-yl)-4,5-dihydro-1,3-oxazole is CC(C)(CCl)C1=N[C@@H](C(C)(C)C)CO1.
What is the InChIKey of (4S)-4-tert-butyl-2-(1-chloro-2-methylpropan-2-yl)-4,5-dihydro-1,3-oxazole?
The InChIKey is RJHBSWHTZMKNJY-MRVPVSSYSA-N. The full InChI is InChI=1S/C11H20ClNO/c1-10(2,3)8-6-14-9(13-8)11(4,5)7-12/h8H,6-7H2,1-5H3/t8-/m1/s1.
What are the key properties of (4S)-4-tert-butyl-2-(1-chloro-2-methylpropan-2-yl)-4,5-dihydro-1,3-oxazole?
(4S)-4-tert-butyl-2-(1-chloro-2-methylpropan-2-yl)-4,5-dihydro-1,3-oxazole has a molecular weight of 217.74 g/mol, XLogP of 3.09, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-tert-butyl-2-(1-chloro-2-methylpropan-2-yl)-4,5-dihydro-1,3-oxazole is sourced from PubChem (CID 11680136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).