(3aS,7aS)-2-ethyl-3a-phenyl-5,6,7,7a-tetrahydro-4H-1,3-benzoxazole

C15H19NO — CID 139265684

IUPAC(3aS,7aS)-2-ethyl-3a-phenyl-5,6,7,7a-tetrahydro-4H-1,3-benzoxazole
SMILESCCC1=N[C@]2(c3ccccc3)CCCC[C@@H]2O1
InChIInChI=1S/C15H19NO/c1-2-14-16-15(12-8-4-3-5-9-12)11-7-6-10-13(15)17-14/h3-5,8-9,13H,2,6-7,10-11H2,1H3/t13-,15-/m0/s1
InChIKeyFICHZEDBAKAZGK-ZFWWWQNUSA-N
MW229.32 g/mol
LogP3.66
Rot. Bonds2

About (3aS,7aS)-2-ethyl-3a-phenyl-5,6,7,7a-tetrahydro-4H-1,3-benzoxazole

(3aS,7aS)-2-ethyl-3a-phenyl-5,6,7,7a-tetrahydro-4H-1,3-benzoxazole (PubChem CID 139265684) has the molecular formula C15H19NO and a molecular weight of 229.32 g/mol. Its IUPAC name is (3aS,7aS)-2-ethyl-3a-phenyl-5,6,7,7a-tetrahydro-4H-1,3-benzoxazole.

Molecular Properties

Compound Name(3aS,7aS)-2-ethyl-3a-phenyl-5,6,7,7a-tetrahydro-4H-1,3-benzoxazole
PubChem CID139265684
Molecular FormulaC15H19NO
Molecular Weight229.32 g/mol
Exact Mass229.15
IUPAC Name(3aS,7aS)-2-ethyl-3a-phenyl-5,6,7,7a-tetrahydro-4H-1,3-benzoxazole
SMILESCCC1=N[C@]2(c3ccccc3)CCCC[C@@H]2O1
InChIInChI=1S/C15H19NO/c1-2-14-16-15(12-8-4-3-5-9-12)11-7-6-10-13(15)17-14/h3-5,8-9,13H,2,6-7,10-11H2,1H3/t13-,15-/m0/s1
InChIKeyFICHZEDBAKAZGK-ZFWWWQNUSA-N
XLogP3.66
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.32
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3aS,7aS)-2-ethyl-3a-phenyl-5,6,7,7a-tetrahydro-4H-1,3-benzoxazole?
The IUPAC name of (3aS,7aS)-2-ethyl-3a-phenyl-5,6,7,7a-tetrahydro-4H-1,3-benzoxazole (CID 139265684) is (3aS,7aS)-2-ethyl-3a-phenyl-5,6,7,7a-tetrahydro-4H-1,3-benzoxazole.
What is the SMILES notation for (3aS,7aS)-2-ethyl-3a-phenyl-5,6,7,7a-tetrahydro-4H-1,3-benzoxazole?
The canonical SMILES for (3aS,7aS)-2-ethyl-3a-phenyl-5,6,7,7a-tetrahydro-4H-1,3-benzoxazole is CCC1=N[C@]2(c3ccccc3)CCCC[C@@H]2O1.
What is the InChIKey of (3aS,7aS)-2-ethyl-3a-phenyl-5,6,7,7a-tetrahydro-4H-1,3-benzoxazole?
The InChIKey is FICHZEDBAKAZGK-ZFWWWQNUSA-N. The full InChI is InChI=1S/C15H19NO/c1-2-14-16-15(12-8-4-3-5-9-12)11-7-6-10-13(15)17-14/h3-5,8-9,13H,2,6-7,10-11H2,1H3/t13-,15-/m0/s1.
What are the key properties of (3aS,7aS)-2-ethyl-3a-phenyl-5,6,7,7a-tetrahydro-4H-1,3-benzoxazole?
(3aS,7aS)-2-ethyl-3a-phenyl-5,6,7,7a-tetrahydro-4H-1,3-benzoxazole has a molecular weight of 229.32 g/mol, XLogP of 3.66, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aS)-2-ethyl-3a-phenyl-5,6,7,7a-tetrahydro-4H-1,3-benzoxazole is sourced from PubChem (CID 139265684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).