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

C14H19NO — CID 12694686

IUPAC(4S)-4-benzyl-2-tert-butyl-4,5-dihydro-1,3-oxazole
SMILESCC(C)(C)C1=N[C@@H](Cc2ccccc2)CO1
InChIInChI=1S/C14H19NO/c1-14(2,3)13-15-12(10-16-13)9-11-7-5-4-6-8-11/h4-8,12H,9-10H2,1-3H3/t12-/m0/s1
InChIKeyMZERWPLVRPNFDF-LBPRGKRZSA-N
MW217.31 g/mol
LogP3.07
Rot. Bonds2

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

(4S)-4-benzyl-2-tert-butyl-4,5-dihydro-1,3-oxazole (PubChem CID 12694686) has the molecular formula C14H19NO and a molecular weight of 217.31 g/mol. Its IUPAC name is (4S)-4-benzyl-2-tert-butyl-4,5-dihydro-1,3-oxazole.

Molecular Properties

Compound Name(4S)-4-benzyl-2-tert-butyl-4,5-dihydro-1,3-oxazole
PubChem CID12694686
Molecular FormulaC14H19NO
Molecular Weight217.31 g/mol
Exact Mass217.15
IUPAC Name(4S)-4-benzyl-2-tert-butyl-4,5-dihydro-1,3-oxazole
SMILESCC(C)(C)C1=N[C@@H](Cc2ccccc2)CO1
InChIInChI=1S/C14H19NO/c1-14(2,3)13-15-12(10-16-13)9-11-7-5-4-6-8-11/h4-8,12H,9-10H2,1-3H3/t12-/m0/s1
InChIKeyMZERWPLVRPNFDF-LBPRGKRZSA-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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Related Compounds

4,4-Dimethyl-2-phenylmethyl-2-oxazoline
CID 98710
1-Methoxy-3-phenylpropan-2-amine
CID 5106602
(S,S)-2,2'-Isopropylidenebis(4-phenyl-2-oxazoline)
CID 676388
Ph-box, (R,R)-
CID 676390
(S,S)-4,4'-Dibenzyl-2,2'-bi(2-oxazoline)
CID 697622
AG-H-02521
CID 5325154
(+)-2,2'-Isopropylidenebis[(4R)-4-benzyl-2-oxazoline]
CID 10981320
(4S,4'S)-2,2'-(Pentane-3,3'-diyl)bis(4-benzyl-4,5-dihydrooxazole)
CID 10960121
(4S)-4-Benzyl-2-(heptafluoropropyl)-4,5-dihydro-1,3-oxazole
CID 72942282
2-Benzyl-4,5-dihydro-1,3-oxazole
CID 299603
2,2'-(Propane-2,2-diyl)bis(4-phenyl-4,5-dihydrooxazole)
CID 3957686
(4S)-4-benzyl-2-[(E)-2-phenylethenyl]-4,5-dihydro-1,3-oxazole
CID 102142832

Frequently Asked Questions

What is the IUPAC name of (4S)-4-benzyl-2-tert-butyl-4,5-dihydro-1,3-oxazole?
The IUPAC name of (4S)-4-benzyl-2-tert-butyl-4,5-dihydro-1,3-oxazole (CID 12694686) is (4S)-4-benzyl-2-tert-butyl-4,5-dihydro-1,3-oxazole.
What is the SMILES notation for (4S)-4-benzyl-2-tert-butyl-4,5-dihydro-1,3-oxazole?
The canonical SMILES for (4S)-4-benzyl-2-tert-butyl-4,5-dihydro-1,3-oxazole is CC(C)(C)C1=N[C@@H](Cc2ccccc2)CO1.
What is the InChIKey of (4S)-4-benzyl-2-tert-butyl-4,5-dihydro-1,3-oxazole?
The InChIKey is MZERWPLVRPNFDF-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H19NO/c1-14(2,3)13-15-12(10-16-13)9-11-7-5-4-6-8-11/h4-8,12H,9-10H2,1-3H3/t12-/m0/s1.
What are the key properties of (4S)-4-benzyl-2-tert-butyl-4,5-dihydro-1,3-oxazole?
(4S)-4-benzyl-2-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)-4-benzyl-2-tert-butyl-4,5-dihydro-1,3-oxazole is sourced from PubChem (CID 12694686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).