[(3aR,8bS)-2,2-dimethyl-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-1-yl]-(2-phenyl-1-prop-2-enylcyclopropyl)methanone

C25H27NO2 — CID 147469618

IUPAC[(3aR,8bS)-2,2-dimethyl-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-1-yl]-(2-phenyl-1-prop-2-enylcyclopropyl)methanone
SMILESC=CCC1(C(=O)N2[C@H]3c4ccccc4C[C@H]3OC2(C)C)CC1c1ccccc1
InChIInChI=1S/C25H27NO2/c1-4-14-25(16-20(25)17-10-6-5-7-11-17)23(27)26-22-19-13-9-8-12-18(19)15-21(22)28-24(26,2)3/h4-13,20-22H,1,14-16H2,2-3H3/t20?,21-,22+,25?/m1/s1
InChIKeyFBMSZHABUAQZEQ-LQDNNDEMSA-N
MW373.50 g/mol
LogP5.00
Rot. Bonds4

About [(3aR,8bS)-2,2-dimethyl-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-1-yl]-(2-phenyl-1-prop-2-enylcyclopropyl)methanone

[(3aR,8bS)-2,2-dimethyl-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-1-yl]-(2-phenyl-1-prop-2-enylcyclopropyl)methanone (PubChem CID 147469618) has the molecular formula C25H27NO2 and a molecular weight of 373.50 g/mol. Its IUPAC name is [(3aR,8bS)-2,2-dimethyl-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-1-yl]-(2-phenyl-1-prop-2-enylcyclopropyl)methanone.

Molecular Properties

Compound Name[(3aR,8bS)-2,2-dimethyl-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-1-yl]-(2-phenyl-1-prop-2-enylcyclopropyl)methanone
PubChem CID147469618
Molecular FormulaC25H27NO2
Molecular Weight373.50 g/mol
Exact Mass373.20
IUPAC Name[(3aR,8bS)-2,2-dimethyl-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-1-yl]-(2-phenyl-1-prop-2-enylcyclopropyl)methanone
SMILESC=CCC1(C(=O)N2[C@H]3c4ccccc4C[C@H]3OC2(C)C)CC1c1ccccc1
InChIInChI=1S/C25H27NO2/c1-4-14-25(16-20(25)17-10-6-5-7-11-17)23(27)26-22-19-13-9-8-12-18(19)15-21(22)28-24(26,2)3/h4-13,20-22H,1,14-16H2,2-3H3/t20?,21-,22+,25?/m1/s1
InChIKeyFBMSZHABUAQZEQ-LQDNNDEMSA-N
XLogP5.00
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.50
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze [(3aR,8bS)-2,2-dimethyl-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-1-yl]-(2-phenyl-1-prop-2-enylcyclopropyl)methanone with MolForge

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Related Compounds

1-[(3aR,8bS)-2,2-dimethyl-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-1-yl]-2-benzyl-3-(oxiran-2-yl)propan-1-one
CID 45357939
1-[(3aR,8bS)-2,2-dimethyl-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-1-yl]-2-thiophen-2-ylethanone
CID 134872429
(2R,4S)-1-[(3aR,8bS)-2,2-dimethyl-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-1-yl]-2-benzyl-4-hydroxy-5-methylhexan-1-one
CID 59111624
(2S,3S,4R)-1-[(3aR,8bS)-2,2-dimethyl-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-1-yl]-2-benzyl-5-chloro-3-fluoro-4-hydroxypentan-1-one
CID 15513621
(2S)-1-[(2S,4R)-5-[(3aR,8bS)-2,2-dimethyl-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-1-yl]-4-benzyl-2-hydroxy-5-oxopentyl]-N-tert-butylpiperazine-2-carboxamide
CID 15336558
tert-butyl 4-ethenyl-2,2-dimethyl-5-phenyl-1,3-oxazolidine-3-carboxylate
CID 77450449
trans-(1R,2R)-1-ethyl-2-phenylcyclopropane-1-carboxylic acid
CID 70637110
(3aR,8bS)-2,2-dimethyl-1,3a,4,8b-tetrahydroindeno[1,2-d][1,3]oxazole
CID 89389775
cis-ethyl (1S,2R)-2-phenyl-1-propylcyclopropane-1-carboxylate
CID 101471522
(4S)-3-[(1S,2R)-1-butyl-2-phenylcyclopropanecarbonyl]-4-phenyl-1,3-oxazolidin-2-one
CID 139115424
2-[5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-3-prop-2-enylpiperidin-1-yl]butanoic acid
CID 76834394
3-phenyl-1,2,3,4-tetrahydroisoquinoline-1-carboxylic acid
CID 68765207

Frequently Asked Questions

What is the IUPAC name of [(3aR,8bS)-2,2-dimethyl-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-1-yl]-(2-phenyl-1-prop-2-enylcyclopropyl)methanone?
The IUPAC name of [(3aR,8bS)-2,2-dimethyl-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-1-yl]-(2-phenyl-1-prop-2-enylcyclopropyl)methanone (CID 147469618) is [(3aR,8bS)-2,2-dimethyl-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-1-yl]-(2-phenyl-1-prop-2-enylcyclopropyl)methanone.
What is the SMILES notation for [(3aR,8bS)-2,2-dimethyl-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-1-yl]-(2-phenyl-1-prop-2-enylcyclopropyl)methanone?
The canonical SMILES for [(3aR,8bS)-2,2-dimethyl-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-1-yl]-(2-phenyl-1-prop-2-enylcyclopropyl)methanone is C=CCC1(C(=O)N2[C@H]3c4ccccc4C[C@H]3OC2(C)C)CC1c1ccccc1.
What is the InChIKey of [(3aR,8bS)-2,2-dimethyl-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-1-yl]-(2-phenyl-1-prop-2-enylcyclopropyl)methanone?
The InChIKey is FBMSZHABUAQZEQ-LQDNNDEMSA-N. The full InChI is InChI=1S/C25H27NO2/c1-4-14-25(16-20(25)17-10-6-5-7-11-17)23(27)26-22-19-13-9-8-12-18(19)15-21(22)28-24(26,2)3/h4-13,20-22H,1,14-16H2,2-3H3/t20?,21-,22+,25?/m1/s1.
What are the key properties of [(3aR,8bS)-2,2-dimethyl-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-1-yl]-(2-phenyl-1-prop-2-enylcyclopropyl)methanone?
[(3aR,8bS)-2,2-dimethyl-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-1-yl]-(2-phenyl-1-prop-2-enylcyclopropyl)methanone has a molecular weight of 373.50 g/mol, XLogP of 5.00, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,8bS)-2,2-dimethyl-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-1-yl]-(2-phenyl-1-prop-2-enylcyclopropyl)methanone is sourced from PubChem (CID 147469618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).