(3aS,8bR)-2-tert-butyl-4,8b-dihydro-3aH-indeno[2,1-d][1,3]oxazole

C14H17NO — CID 164510931

IUPAC(3aS,8bR)-2-tert-butyl-4,8b-dihydro-3aH-indeno[2,1-d][1,3]oxazole
SMILESCC(C)(C)C1=N[C@H]2Cc3ccccc3[C@H]2O1
InChIInChI=1S/C14H17NO/c1-14(2,3)13-15-11-8-9-6-4-5-7-10(9)12(11)16-13/h4-7,11-12H,8H2,1-3H3/t11-,12+/m0/s1
InChIKeyMVTIMJUIYNZQEA-NWDGAFQWSA-N
MW215.30 g/mol
LogP3.13
Rot. Bonds

About (3aS,8bR)-2-tert-butyl-4,8b-dihydro-3aH-indeno[2,1-d][1,3]oxazole

(3aS,8bR)-2-tert-butyl-4,8b-dihydro-3aH-indeno[2,1-d][1,3]oxazole (PubChem CID 164510931) has the molecular formula C14H17NO and a molecular weight of 215.30 g/mol. Its IUPAC name is (3aS,8bR)-2-tert-butyl-4,8b-dihydro-3aH-indeno[2,1-d][1,3]oxazole.

Molecular Properties

Compound Name(3aS,8bR)-2-tert-butyl-4,8b-dihydro-3aH-indeno[2,1-d][1,3]oxazole
PubChem CID164510931
Molecular FormulaC14H17NO
Molecular Weight215.30 g/mol
Exact Mass215.13
IUPAC Name(3aS,8bR)-2-tert-butyl-4,8b-dihydro-3aH-indeno[2,1-d][1,3]oxazole
SMILESCC(C)(C)C1=N[C@H]2Cc3ccccc3[C@H]2O1
InChIInChI=1S/C14H17NO/c1-14(2,3)13-15-11-8-9-6-4-5-7-10(9)12(11)16-13/h4-7,11-12H,8H2,1-3H3/t11-,12+/m0/s1
InChIKeyMVTIMJUIYNZQEA-NWDGAFQWSA-N
XLogP3.13
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.30
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (3aS,8bR)-2-tert-butyl-4,8b-dihydro-3aH-indeno[2,1-d][1,3]oxazole with MolForge

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Related Compounds

(3aS,5R,6R,6aR)-5-fluoro-6-methyl-2-phenyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazole
CID 139050903
(3aS,6S,6aR)-6-(2-fluoropropan-2-yl)-2-phenyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazole
CID 139050906
(3aS,6S,6aR)-6-(3-fluoropentan-3-yl)-2-phenyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazole
CID 154714050
(4S,5R)-2-tert-butyl-4-methyl-5-phenyl-4,5-dihydro-1,3-oxazole
CID 101417791
2-azido-1-methoxy-2,3-dihydro-1H-indene
CID 59474407
2-Tert-butyl-5-phenyl-4,5-dihydro-1,3-oxazole
CID 10488378
(3AR,8bS)-2-(2-(diphenylphosphanyl)phenyl)-4,4-dimethyl-3a,8b-dihydro-4H-indeno[2,1-d]oxazole
CID 10527400
(3AS,8bR)-2-(2-(diphenylphosphanyl)phenyl)-4,4-dimethyl-3a,8b-dihydro-4H-indeno[2,1-d]oxazole
CID 10671104
(3aR,8bS)-2-methyl-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazole
CID 15760041
(3AS,8aR)-2-phenyl-3a,8a-dihydro-8H-indeno[1,2-d]oxazole
CID 101867313
(3aR,8bS)-2-ethyl-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazole
CID 134947051
(3aR,6aS)-2-phenyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazole
CID 139265672

Frequently Asked Questions

What is the IUPAC name of (3aS,8bR)-2-tert-butyl-4,8b-dihydro-3aH-indeno[2,1-d][1,3]oxazole?
The IUPAC name of (3aS,8bR)-2-tert-butyl-4,8b-dihydro-3aH-indeno[2,1-d][1,3]oxazole (CID 164510931) is (3aS,8bR)-2-tert-butyl-4,8b-dihydro-3aH-indeno[2,1-d][1,3]oxazole.
What is the SMILES notation for (3aS,8bR)-2-tert-butyl-4,8b-dihydro-3aH-indeno[2,1-d][1,3]oxazole?
The canonical SMILES for (3aS,8bR)-2-tert-butyl-4,8b-dihydro-3aH-indeno[2,1-d][1,3]oxazole is CC(C)(C)C1=N[C@H]2Cc3ccccc3[C@H]2O1.
What is the InChIKey of (3aS,8bR)-2-tert-butyl-4,8b-dihydro-3aH-indeno[2,1-d][1,3]oxazole?
The InChIKey is MVTIMJUIYNZQEA-NWDGAFQWSA-N. The full InChI is InChI=1S/C14H17NO/c1-14(2,3)13-15-11-8-9-6-4-5-7-10(9)12(11)16-13/h4-7,11-12H,8H2,1-3H3/t11-,12+/m0/s1.
What are the key properties of (3aS,8bR)-2-tert-butyl-4,8b-dihydro-3aH-indeno[2,1-d][1,3]oxazole?
(3aS,8bR)-2-tert-butyl-4,8b-dihydro-3aH-indeno[2,1-d][1,3]oxazole has a molecular weight of 215.30 g/mol, XLogP of 3.13, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,8bR)-2-tert-butyl-4,8b-dihydro-3aH-indeno[2,1-d][1,3]oxazole is sourced from PubChem (CID 164510931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).