5-tert-butyl-2-[(1R)-1-chloroethyl]-1,3-oxazole

C9H14ClNO — CID 93105065

IUPAC5-tert-butyl-2-[(1R)-1-chloroethyl]-1,3-oxazole
SMILESC[C@@H](Cl)c1ncc(C(C)(C)C)o1
InChIInChI=1S/C9H14ClNO/c1-6(10)8-11-5-7(12-8)9(2,3)4/h5-6H,1-4H3/t6-/m1/s1
InChIKeyNGJCDWDWDLCMNH-ZCFIWIBFSA-N
MW187.67 g/mol
LogP3.27
Rot. Bonds1

About 5-tert-butyl-2-[(1R)-1-chloroethyl]-1,3-oxazole

5-tert-butyl-2-[(1R)-1-chloroethyl]-1,3-oxazole (PubChem CID 93105065) has the molecular formula C9H14ClNO and a molecular weight of 187.67 g/mol. Its IUPAC name is 5-tert-butyl-2-[(1R)-1-chloroethyl]-1,3-oxazole.

Molecular Properties

Compound Name5-tert-butyl-2-[(1R)-1-chloroethyl]-1,3-oxazole
PubChem CID93105065
Molecular FormulaC9H14ClNO
Molecular Weight187.67 g/mol
Exact Mass187.08
IUPAC Name5-tert-butyl-2-[(1R)-1-chloroethyl]-1,3-oxazole
SMILESC[C@@H](Cl)c1ncc(C(C)(C)C)o1
InChIInChI=1S/C9H14ClNO/c1-6(10)8-11-5-7(12-8)9(2,3)4/h5-6H,1-4H3/t6-/m1/s1
InChIKeyNGJCDWDWDLCMNH-ZCFIWIBFSA-N
XLogP3.27
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.67
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-2-[(1R)-1-chloroethyl]-1,3-oxazole?
The IUPAC name of 5-tert-butyl-2-[(1R)-1-chloroethyl]-1,3-oxazole (CID 93105065) is 5-tert-butyl-2-[(1R)-1-chloroethyl]-1,3-oxazole.
What is the SMILES notation for 5-tert-butyl-2-[(1R)-1-chloroethyl]-1,3-oxazole?
The canonical SMILES for 5-tert-butyl-2-[(1R)-1-chloroethyl]-1,3-oxazole is C[C@@H](Cl)c1ncc(C(C)(C)C)o1.
What is the InChIKey of 5-tert-butyl-2-[(1R)-1-chloroethyl]-1,3-oxazole?
The InChIKey is NGJCDWDWDLCMNH-ZCFIWIBFSA-N. The full InChI is InChI=1S/C9H14ClNO/c1-6(10)8-11-5-7(12-8)9(2,3)4/h5-6H,1-4H3/t6-/m1/s1.
What are the key properties of 5-tert-butyl-2-[(1R)-1-chloroethyl]-1,3-oxazole?
5-tert-butyl-2-[(1R)-1-chloroethyl]-1,3-oxazole has a molecular weight of 187.67 g/mol, XLogP of 3.27, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-2-[(1R)-1-chloroethyl]-1,3-oxazole is sourced from PubChem (CID 93105065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).