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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Related Compounds

5-tert-butyl-2-propan-2-yl-1,3-oxazole
CID 23571128
5-tert-butyl-2-[(1R)-1-[(2R)-1-methoxypropan-2-yl]sulfanylethyl]-1,3-oxazole
CID 97031144
5-tert-butyl-3-[1-(5-tert-butyl-1,3-oxazol-2-yl)ethyl]-1,3,4-oxadiazol-2-one
CID 71851327
1-[1-(5-tert-butyl-1,3-oxazol-2-yl)ethyl]pyrrolidine-3-carboxylic acid
CID 119904496
2-[(1R)-1-chloroethyl]-5-(4-chlorophenyl)-1,3-oxazole
CID 93258003
1-[5-(2-fluoropropan-2-yl)-1,3-oxazol-2-yl]ethanamine
CID 84766268
5-tert-butyl-2-iodo-1,3-oxazole
CID 126702397
5-tert-butyl-2-[1-(2-fluorophenyl)sulfonylethyl]-1,3-oxazole
CID 126787212
2-(1-chloroethyl)-5-(2,6-dichlorophenyl)-1,3-oxazole
CID 65180218
2-(1-chloroethyl)-5-(oxan-4-yl)-1,3-oxazole
CID 65180223
N-[1-(5-tert-butyl-1,3-oxazol-2-yl)ethyl]-4-pyrimidin-5-ylaniline
CID 84585568
5-tert-butyl-2-[1-(4-pyridin-4-ylpiperazin-1-yl)ethyl]-1,3-oxazole
CID 71918132

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).