1-[(1S,6R)-5-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]-1,6-dimethylcyclohexa-2,4-dien-1-yl]ethanone

C17H25NO2 — CID 11022139

IUPAC1-[(1S,6R)-5-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]-1,6-dimethylcyclohexa-2,4-dien-1-yl]ethanone
SMILESCC(=O)[C@@]1(C)C=CC=C(C2=N[C@@H](C(C)(C)C)CO2)[C@H]1C
InChIInChI=1S/C17H25NO2/c1-11-13(8-7-9-17(11,6)12(2)19)15-18-14(10-20-15)16(3,4)5/h7-9,11,14H,10H2,1-6H3/t11-,14-,17+/m1/s1
InChIKeyQDEWNPXBFXPPEL-ZLENFMNRSA-N
MW275.39 g/mol
LogP3.56
Rot. Bonds2

About 1-[(1S,6R)-5-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]-1,6-dimethylcyclohexa-2,4-dien-1-yl]ethanone

1-[(1S,6R)-5-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]-1,6-dimethylcyclohexa-2,4-dien-1-yl]ethanone (PubChem CID 11022139) has the molecular formula C17H25NO2 and a molecular weight of 275.39 g/mol. Its IUPAC name is 1-[(1S,6R)-5-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]-1,6-dimethylcyclohexa-2,4-dien-1-yl]ethanone.

Molecular Properties

Compound Name1-[(1S,6R)-5-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]-1,6-dimethylcyclohexa-2,4-dien-1-yl]ethanone
PubChem CID11022139
Molecular FormulaC17H25NO2
Molecular Weight275.39 g/mol
Exact Mass275.19
IUPAC Name1-[(1S,6R)-5-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]-1,6-dimethylcyclohexa-2,4-dien-1-yl]ethanone
SMILESCC(=O)[C@@]1(C)C=CC=C(C2=N[C@@H](C(C)(C)C)CO2)[C@H]1C
InChIInChI=1S/C17H25NO2/c1-11-13(8-7-9-17(11,6)12(2)19)15-18-14(10-20-15)16(3,4)5/h7-9,11,14H,10H2,1-6H3/t11-,14-,17+/m1/s1
InChIKeyQDEWNPXBFXPPEL-ZLENFMNRSA-N
XLogP3.56
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.39
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-[(1S,6R)-5-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]-1,6-dimethylcyclohexa-2,4-dien-1-yl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 72835928
CID 72835928
bis(4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl)methanone
CID 175334723
4-tert-butyl-2-[3-(4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl)phenyl]-4,5-dihydro-1,3-oxazole
CID 15447611
CID 134879893
CID 134879893
2-[4-bromo-6-(4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl)-2-pyridinyl]-4-tert-butyl-4,5-dihydro-1,3-oxazole
CID 75230461
(4R)-4-tert-butyl-2-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazole
CID 154718154
(4S)-4-tert-butyl-2-(2-phenylphenyl)-4,5-dihydro-1,3-oxazole
CID 71232307
2-(2-bromophenyl)-4-tert-butyl-4,5-dihydro-1,3-oxazole
CID 53421125
(4R)-4-tert-butyl-2-pyridin-2-yl-4,5-dihydro-1,3-oxazole
CID 101039596
(4R)-4-tert-butyl-2-[1-[(4R)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]-2-methylprop-1-enyl]-4,5-dihydro-1,3-oxazole
CID 170900029
bis(2-tert-butyl-6-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]-4-nitrophenol);copper
CID 135447689
3-(4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl)-N-cyclohexylbenzamide
CID 59510746

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,6R)-5-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]-1,6-dimethylcyclohexa-2,4-dien-1-yl]ethanone?
The IUPAC name of 1-[(1S,6R)-5-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]-1,6-dimethylcyclohexa-2,4-dien-1-yl]ethanone (CID 11022139) is 1-[(1S,6R)-5-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]-1,6-dimethylcyclohexa-2,4-dien-1-yl]ethanone.
What is the SMILES notation for 1-[(1S,6R)-5-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]-1,6-dimethylcyclohexa-2,4-dien-1-yl]ethanone?
The canonical SMILES for 1-[(1S,6R)-5-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]-1,6-dimethylcyclohexa-2,4-dien-1-yl]ethanone is CC(=O)[C@@]1(C)C=CC=C(C2=N[C@@H](C(C)(C)C)CO2)[C@H]1C.
What is the InChIKey of 1-[(1S,6R)-5-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]-1,6-dimethylcyclohexa-2,4-dien-1-yl]ethanone?
The InChIKey is QDEWNPXBFXPPEL-ZLENFMNRSA-N. The full InChI is InChI=1S/C17H25NO2/c1-11-13(8-7-9-17(11,6)12(2)19)15-18-14(10-20-15)16(3,4)5/h7-9,11,14H,10H2,1-6H3/t11-,14-,17+/m1/s1.
What are the key properties of 1-[(1S,6R)-5-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]-1,6-dimethylcyclohexa-2,4-dien-1-yl]ethanone?
1-[(1S,6R)-5-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]-1,6-dimethylcyclohexa-2,4-dien-1-yl]ethanone has a molecular weight of 275.39 g/mol, XLogP of 3.56, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,6R)-5-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]-1,6-dimethylcyclohexa-2,4-dien-1-yl]ethanone is sourced from PubChem (CID 11022139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).