(3aS,8bR)-2-(4-methoxyphenyl)-2,3a,4,8b-tetrahydro-1H-indeno[1,2-d][1,3]oxazole

C17H17NO2 — CID 44512554

IUPAC(3aS,8bR)-2-(4-methoxyphenyl)-2,3a,4,8b-tetrahydro-1H-indeno[1,2-d][1,3]oxazole
SMILESCOc1ccc(C2N[C@@H]3c4ccccc4C[C@@H]3O2)cc1
InChIInChI=1S/C17H17NO2/c1-19-13-8-6-11(7-9-13)17-18-16-14-5-3-2-4-12(14)10-15(16)20-17/h2-9,15-18H,10H2,1H3/t15-,16+,17?/m0/s1
InChIKeyAXUOTZHYQTVYNP-RTKIROINSA-N
MW267.33 g/mol
LogP2.98
Rot. Bonds2

About (3aS,8bR)-2-(4-methoxyphenyl)-2,3a,4,8b-tetrahydro-1H-indeno[1,2-d][1,3]oxazole

(3aS,8bR)-2-(4-methoxyphenyl)-2,3a,4,8b-tetrahydro-1H-indeno[1,2-d][1,3]oxazole (PubChem CID 44512554) has the molecular formula C17H17NO2 and a molecular weight of 267.33 g/mol. Its IUPAC name is (3aS,8bR)-2-(4-methoxyphenyl)-2,3a,4,8b-tetrahydro-1H-indeno[1,2-d][1,3]oxazole.

Molecular Properties

Compound Name(3aS,8bR)-2-(4-methoxyphenyl)-2,3a,4,8b-tetrahydro-1H-indeno[1,2-d][1,3]oxazole
PubChem CID44512554
Molecular FormulaC17H17NO2
Molecular Weight267.33 g/mol
Exact Mass267.13
IUPAC Name(3aS,8bR)-2-(4-methoxyphenyl)-2,3a,4,8b-tetrahydro-1H-indeno[1,2-d][1,3]oxazole
SMILESCOc1ccc(C2N[C@@H]3c4ccccc4C[C@@H]3O2)cc1
InChIInChI=1S/C17H17NO2/c1-19-13-8-6-11(7-9-13)17-18-16-14-5-3-2-4-12(14)10-15(16)20-17/h2-9,15-18H,10H2,1H3/t15-,16+,17?/m0/s1
InChIKeyAXUOTZHYQTVYNP-RTKIROINSA-N
XLogP2.98
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

cis-2-(4-Methoxyphenyl)-3,4-dimethyl-5-phenyl-oxazolidine
CID 600953
2-[(6-Fluoro-2,3-dihydro-1H-inden-1-YL)amino]-1-(4-methoxyphenyl)ethanol
CID 75382537
[(3R)-1-[(1R,2R)-1-[4-(aminomethyl)-2-fluorophenoxy]-2,3-dihydro-1H-inden-2-yl]pyrrolidin-3-yl]methanamine
CID 68233777
(2s,4s,5s)-2-(p-Methoxyphenyl)-3,4-dimethyl-5-phenyl-1,3-oxazolidine
CID 904925
(2s,4s,5r)-2-(4-Methoxyphenyl)-3,4-dimethyl-5-phenyloxazolidine
CID 10469056
(2r,4s,5r)-2-(4-Methoxyphenyl)-3,4-dimethyl-5-phenyloxazolidine
CID 12086452
(4R)-2-(4-methoxyphenyl)-4-phenyl-1,3-oxazolidine
CID 14895023
(2S,3aS,8bR)-2-phenyl-2,3a,4,8b-tetrahydro-1H-indeno[1,2-d][1,3]oxazole
CID 24851295
4-(4-Methoxyphenyl)-3,4,5,6-tetrahydro-1H-benzo[f][1,4]oxazocine
CID 72734234
tert-butyl N-[(1R,2S)-2-phenoxy-2,3-dihydro-1H-inden-1-yl]carbamate
CID 134851281
tert-butyl N-[(1R,2R)-2-phenoxy-2,3-dihydro-1H-inden-1-yl]carbamate
CID 134851289
(3aS,8bR)-2-phenyl-2,3a,4,8b-tetrahydro-1H-indeno[1,2-d][1,3]oxazole
CID 135014680

Frequently Asked Questions

What is the IUPAC name of (3aS,8bR)-2-(4-methoxyphenyl)-2,3a,4,8b-tetrahydro-1H-indeno[1,2-d][1,3]oxazole?
The IUPAC name of (3aS,8bR)-2-(4-methoxyphenyl)-2,3a,4,8b-tetrahydro-1H-indeno[1,2-d][1,3]oxazole (CID 44512554) is (3aS,8bR)-2-(4-methoxyphenyl)-2,3a,4,8b-tetrahydro-1H-indeno[1,2-d][1,3]oxazole.
What is the SMILES notation for (3aS,8bR)-2-(4-methoxyphenyl)-2,3a,4,8b-tetrahydro-1H-indeno[1,2-d][1,3]oxazole?
The canonical SMILES for (3aS,8bR)-2-(4-methoxyphenyl)-2,3a,4,8b-tetrahydro-1H-indeno[1,2-d][1,3]oxazole is COc1ccc(C2N[C@@H]3c4ccccc4C[C@@H]3O2)cc1.
What is the InChIKey of (3aS,8bR)-2-(4-methoxyphenyl)-2,3a,4,8b-tetrahydro-1H-indeno[1,2-d][1,3]oxazole?
The InChIKey is AXUOTZHYQTVYNP-RTKIROINSA-N. The full InChI is InChI=1S/C17H17NO2/c1-19-13-8-6-11(7-9-13)17-18-16-14-5-3-2-4-12(14)10-15(16)20-17/h2-9,15-18H,10H2,1H3/t15-,16+,17?/m0/s1.
What are the key properties of (3aS,8bR)-2-(4-methoxyphenyl)-2,3a,4,8b-tetrahydro-1H-indeno[1,2-d][1,3]oxazole?
(3aS,8bR)-2-(4-methoxyphenyl)-2,3a,4,8b-tetrahydro-1H-indeno[1,2-d][1,3]oxazole has a molecular weight of 267.33 g/mol, XLogP of 2.98, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,8bR)-2-(4-methoxyphenyl)-2,3a,4,8b-tetrahydro-1H-indeno[1,2-d][1,3]oxazole is sourced from PubChem (CID 44512554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).