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

C16H21NO — CID 139265682

IUPAC(3aR,7aS)-2-phenyl-3a-propyl-5,6,7,7a-tetrahydro-4H-1,3-benzoxazole
SMILESCCC[C@@]12CCCC[C@@H]1OC(c1ccccc1)=N2
InChIInChI=1S/C16H21NO/c1-2-11-16-12-7-6-10-14(16)18-15(17-16)13-8-4-3-5-9-13/h3-5,8-9,14H,2,6-7,10-12H2,1H3/t14-,16+/m0/s1
InChIKeyWPKUUTDGXRRAEW-GOEBONIOSA-N
MW243.35 g/mol
LogP3.94
Rot. Bonds3

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

(3aR,7aS)-2-phenyl-3a-propyl-5,6,7,7a-tetrahydro-4H-1,3-benzoxazole (PubChem CID 139265682) has the molecular formula C16H21NO and a molecular weight of 243.35 g/mol. Its IUPAC name is (3aR,7aS)-2-phenyl-3a-propyl-5,6,7,7a-tetrahydro-4H-1,3-benzoxazole.

Molecular Properties

Compound Name(3aR,7aS)-2-phenyl-3a-propyl-5,6,7,7a-tetrahydro-4H-1,3-benzoxazole
PubChem CID139265682
Molecular FormulaC16H21NO
Molecular Weight243.35 g/mol
Exact Mass243.16
IUPAC Name(3aR,7aS)-2-phenyl-3a-propyl-5,6,7,7a-tetrahydro-4H-1,3-benzoxazole
SMILESCCC[C@@]12CCCC[C@@H]1OC(c1ccccc1)=N2
InChIInChI=1S/C16H21NO/c1-2-11-16-12-7-6-10-14(16)18-15(17-16)13-8-4-3-5-9-13/h3-5,8-9,14H,2,6-7,10-12H2,1H3/t14-,16+/m0/s1
InChIKeyWPKUUTDGXRRAEW-GOEBONIOSA-N
XLogP3.94
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3aR,7aS)-2-phenyl-3a-propyl-5,6,7,7a-tetrahydro-4H-1,3-benzoxazole?
The IUPAC name of (3aR,7aS)-2-phenyl-3a-propyl-5,6,7,7a-tetrahydro-4H-1,3-benzoxazole (CID 139265682) is (3aR,7aS)-2-phenyl-3a-propyl-5,6,7,7a-tetrahydro-4H-1,3-benzoxazole.
What is the SMILES notation for (3aR,7aS)-2-phenyl-3a-propyl-5,6,7,7a-tetrahydro-4H-1,3-benzoxazole?
The canonical SMILES for (3aR,7aS)-2-phenyl-3a-propyl-5,6,7,7a-tetrahydro-4H-1,3-benzoxazole is CCC[C@@]12CCCC[C@@H]1OC(c1ccccc1)=N2.
What is the InChIKey of (3aR,7aS)-2-phenyl-3a-propyl-5,6,7,7a-tetrahydro-4H-1,3-benzoxazole?
The InChIKey is WPKUUTDGXRRAEW-GOEBONIOSA-N. The full InChI is InChI=1S/C16H21NO/c1-2-11-16-12-7-6-10-14(16)18-15(17-16)13-8-4-3-5-9-13/h3-5,8-9,14H,2,6-7,10-12H2,1H3/t14-,16+/m0/s1.
What are the key properties of (3aR,7aS)-2-phenyl-3a-propyl-5,6,7,7a-tetrahydro-4H-1,3-benzoxazole?
(3aR,7aS)-2-phenyl-3a-propyl-5,6,7,7a-tetrahydro-4H-1,3-benzoxazole has a molecular weight of 243.35 g/mol, XLogP of 3.94, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aS)-2-phenyl-3a-propyl-5,6,7,7a-tetrahydro-4H-1,3-benzoxazole is sourced from PubChem (CID 139265682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).