(3aR,8bS)-2-ethyl-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazole

C12H13NO — CID 134947051

IUPAC(3aR,8bS)-2-ethyl-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazole
SMILESCCC1=N[C@H]2c3ccccc3C[C@H]2O1
InChIInChI=1S/C12H13NO/c1-2-11-13-12-9-6-4-3-5-8(9)7-10(12)14-11/h3-6,10,12H,2,7H2,1H3/t10-,12+/m1/s1
InChIKeySJWDEMXACZCGIK-PWSUYJOCSA-N
MW187.24 g/mol
LogP2.49
Rot. Bonds1

About (3aR,8bS)-2-ethyl-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazole

(3aR,8bS)-2-ethyl-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazole (PubChem CID 134947051) has the molecular formula C12H13NO and a molecular weight of 187.24 g/mol. Its IUPAC name is (3aR,8bS)-2-ethyl-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazole.

Molecular Properties

Compound Name(3aR,8bS)-2-ethyl-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazole
PubChem CID134947051
Molecular FormulaC12H13NO
Molecular Weight187.24 g/mol
Exact Mass187.10
IUPAC Name(3aR,8bS)-2-ethyl-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazole
SMILESCCC1=N[C@H]2c3ccccc3C[C@H]2O1
InChIInChI=1S/C12H13NO/c1-2-11-13-12-9-6-4-3-5-8(9)7-10(12)14-11/h3-6,10,12H,2,7H2,1H3/t10-,12+/m1/s1
InChIKeySJWDEMXACZCGIK-PWSUYJOCSA-N
XLogP2.49
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.24
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(+)-2,2'-Methylenebis((3aR,8aS)-3a,8a-dihydro-8H-indeno(1,2-d)oxazole)
CID 1268099
(-)-2,2'-Methylenebis[(3aS,8aR)-3a,8a-dihydro-8H-indeno[1,2-d]oxazole]
CID 11024010
(3aS,8aR)-2-[2,2-Bis[(S)-4-isopropyl-4,5-dihydro-2-oxazolyl]propyl]-8,8a-dihydro-3aH-indeno[1,2-d]ox
CID 11384701
Bis(3a,8a-dihydro-8H-indeno[1,2-d]oxazol-2-yl)methane
CID 3619573
(3aR,3a'R,8aS,8a'S)-2,2'-(Cyclopropane-1,1-diyl)bis(8,8a-dihydro-3aH-indeno[1,2-d]oxazole)
CID 11245230
(3aR,8aS)-3aH,8H,8aH-indeno(1,2-d)(1,3)oxazol-2-amine
CID 102468814
(3aS,8aR)-3aH,8H,8aH-indeno(1,2-d)(1,3)oxazol-2-amine
CID 155821690
rac-(1R,2R)-2-methoxy-2,3-dihydro-1H-inden-1-amine hydrochloride
CID 165876433
2-[[(3aR,8bS)-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-yl]methyl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazole
CID 2818137
(3aS,3a'S,8aR,8a'R)-2,2'-(Cyclopropane-1,1-diyl)bis(8,8a-dihydro-3aH-indeno[1,2-d]oxazole)
CID 9850233
(3aS,8bR)-2-(chloromethyl)-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazole
CID 11020074
(3aS,3'aS,8aR,8'aR)-2,2'-(1-Methylethylidene)bis[3a,8a-dihydro-8H-Indeno[1,2-d]oxazole
CID 11068314

Frequently Asked Questions

What is the IUPAC name of (3aR,8bS)-2-ethyl-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazole?
The IUPAC name of (3aR,8bS)-2-ethyl-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazole (CID 134947051) is (3aR,8bS)-2-ethyl-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazole.
What is the SMILES notation for (3aR,8bS)-2-ethyl-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazole?
The canonical SMILES for (3aR,8bS)-2-ethyl-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazole is CCC1=N[C@H]2c3ccccc3C[C@H]2O1.
What is the InChIKey of (3aR,8bS)-2-ethyl-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazole?
The InChIKey is SJWDEMXACZCGIK-PWSUYJOCSA-N. The full InChI is InChI=1S/C12H13NO/c1-2-11-13-12-9-6-4-3-5-8(9)7-10(12)14-11/h3-6,10,12H,2,7H2,1H3/t10-,12+/m1/s1.
What are the key properties of (3aR,8bS)-2-ethyl-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazole?
(3aR,8bS)-2-ethyl-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazole has a molecular weight of 187.24 g/mol, XLogP of 2.49, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,8bS)-2-ethyl-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazole is sourced from PubChem (CID 134947051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).