(4S)-2-benzyl-4-tert-butyl-4,5-dihydro-1,3-oxazole

C14H19NO — CID 101461232

IUPAC(4S)-2-benzyl-4-tert-butyl-4,5-dihydro-1,3-oxazole
SMILESCC(C)(C)[C@H]1COC(Cc2ccccc2)=N1
InChIInChI=1S/C14H19NO/c1-14(2,3)12-10-16-13(15-12)9-11-7-5-4-6-8-11/h4-8,12H,9-10H2,1-3H3/t12-/m1/s1
InChIKeyCSLFAJCZLRINRW-GFCCVEGCSA-N
MW217.31 g/mol
LogP3.07
Rot. Bonds2

About (4S)-2-benzyl-4-tert-butyl-4,5-dihydro-1,3-oxazole

(4S)-2-benzyl-4-tert-butyl-4,5-dihydro-1,3-oxazole (PubChem CID 101461232) has the molecular formula C14H19NO and a molecular weight of 217.31 g/mol. Its IUPAC name is (4S)-2-benzyl-4-tert-butyl-4,5-dihydro-1,3-oxazole.

Molecular Properties

Compound Name(4S)-2-benzyl-4-tert-butyl-4,5-dihydro-1,3-oxazole
PubChem CID101461232
Molecular FormulaC14H19NO
Molecular Weight217.31 g/mol
Exact Mass217.15
IUPAC Name(4S)-2-benzyl-4-tert-butyl-4,5-dihydro-1,3-oxazole
SMILESCC(C)(C)[C@H]1COC(Cc2ccccc2)=N1
InChIInChI=1S/C14H19NO/c1-14(2,3)12-10-16-13(15-12)9-11-7-5-4-6-8-11/h4-8,12H,9-10H2,1-3H3/t12-/m1/s1
InChIKeyCSLFAJCZLRINRW-GFCCVEGCSA-N
XLogP3.07
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.31
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4S)-2-benzyl-4-tert-butyl-4,5-dihydro-1,3-oxazole?
The IUPAC name of (4S)-2-benzyl-4-tert-butyl-4,5-dihydro-1,3-oxazole (CID 101461232) is (4S)-2-benzyl-4-tert-butyl-4,5-dihydro-1,3-oxazole.
What is the SMILES notation for (4S)-2-benzyl-4-tert-butyl-4,5-dihydro-1,3-oxazole?
The canonical SMILES for (4S)-2-benzyl-4-tert-butyl-4,5-dihydro-1,3-oxazole is CC(C)(C)[C@H]1COC(Cc2ccccc2)=N1.
What is the InChIKey of (4S)-2-benzyl-4-tert-butyl-4,5-dihydro-1,3-oxazole?
The InChIKey is CSLFAJCZLRINRW-GFCCVEGCSA-N. The full InChI is InChI=1S/C14H19NO/c1-14(2,3)12-10-16-13(15-12)9-11-7-5-4-6-8-11/h4-8,12H,9-10H2,1-3H3/t12-/m1/s1.
What are the key properties of (4S)-2-benzyl-4-tert-butyl-4,5-dihydro-1,3-oxazole?
(4S)-2-benzyl-4-tert-butyl-4,5-dihydro-1,3-oxazole has a molecular weight of 217.31 g/mol, XLogP of 3.07, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-benzyl-4-tert-butyl-4,5-dihydro-1,3-oxazole is sourced from PubChem (CID 101461232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).