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

C20H21NO2 — CID 10935712

IUPAC1-[(3aR,8bS)-2,2-dimethyl-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-1-yl]-2-phenylethanone
SMILESCC1(C)O[C@@H]2Cc3ccccc3[C@@H]2N1C(=O)Cc1ccccc1
InChIInChI=1S/C20H21NO2/c1-20(2)21(18(22)12-14-8-4-3-5-9-14)19-16-11-7-6-10-15(16)13-17(19)23-20/h3-11,17,19H,12-13H2,1-2H3/t17-,19+/m1/s1
InChIKeyVZXGDMNBMQNPCR-MJGOQNOKSA-N
MW307.39 g/mol
LogP3.49
Rot. Bonds2

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

1-[(3aR,8bS)-2,2-dimethyl-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-1-yl]-2-phenylethanone (PubChem CID 10935712) has the molecular formula C20H21NO2 and a molecular weight of 307.39 g/mol. Its IUPAC name is 1-[(3aR,8bS)-2,2-dimethyl-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-1-yl]-2-phenylethanone.

Molecular Properties

Compound Name1-[(3aR,8bS)-2,2-dimethyl-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-1-yl]-2-phenylethanone
PubChem CID10935712
Molecular FormulaC20H21NO2
Molecular Weight307.39 g/mol
Exact Mass307.16
IUPAC Name1-[(3aR,8bS)-2,2-dimethyl-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-1-yl]-2-phenylethanone
SMILESCC1(C)O[C@@H]2Cc3ccccc3[C@@H]2N1C(=O)Cc1ccccc1
InChIInChI=1S/C20H21NO2/c1-20(2)21(18(22)12-14-8-4-3-5-9-14)19-16-11-7-6-10-15(16)13-17(19)23-20/h3-11,17,19H,12-13H2,1-2H3/t17-,19+/m1/s1
InChIKeyVZXGDMNBMQNPCR-MJGOQNOKSA-N
XLogP3.49
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(3aR,8bS)-2,2-dimethyl-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-1-yl]-2-phenylethanone?
The IUPAC name of 1-[(3aR,8bS)-2,2-dimethyl-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-1-yl]-2-phenylethanone (CID 10935712) is 1-[(3aR,8bS)-2,2-dimethyl-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-1-yl]-2-phenylethanone.
What is the SMILES notation for 1-[(3aR,8bS)-2,2-dimethyl-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-1-yl]-2-phenylethanone?
The canonical SMILES for 1-[(3aR,8bS)-2,2-dimethyl-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-1-yl]-2-phenylethanone is CC1(C)O[C@@H]2Cc3ccccc3[C@@H]2N1C(=O)Cc1ccccc1.
What is the InChIKey of 1-[(3aR,8bS)-2,2-dimethyl-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-1-yl]-2-phenylethanone?
The InChIKey is VZXGDMNBMQNPCR-MJGOQNOKSA-N. The full InChI is InChI=1S/C20H21NO2/c1-20(2)21(18(22)12-14-8-4-3-5-9-14)19-16-11-7-6-10-15(16)13-17(19)23-20/h3-11,17,19H,12-13H2,1-2H3/t17-,19+/m1/s1.
What are the key properties of 1-[(3aR,8bS)-2,2-dimethyl-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-1-yl]-2-phenylethanone?
1-[(3aR,8bS)-2,2-dimethyl-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-1-yl]-2-phenylethanone has a molecular weight of 307.39 g/mol, XLogP of 3.49, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aR,8bS)-2,2-dimethyl-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-1-yl]-2-phenylethanone is sourced from PubChem (CID 10935712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).