3-[(3aR,5R,7aR)-1,3,3,5,7-pentamethyl-4,6,7,7a-tetrahydro-3aH-2,1-benzoxazol-5-yl]benzonitrile

C19H26N2O — CID 175831076

IUPAC3-[(3aR,5R,7aR)-1,3,3,5,7-pentamethyl-4,6,7,7a-tetrahydro-3aH-2,1-benzoxazol-5-yl]benzonitrile
SMILESCC1C[C@@](C)(c2cccc(C#N)c2)C[C@@H]2[C@@H]1N(C)OC2(C)C
InChIInChI=1S/C19H26N2O/c1-13-10-19(4,15-8-6-7-14(9-15)12-20)11-16-17(13)21(5)22-18(16,2)3/h6-9,13,16-17H,10-11H2,1-5H3/t13?,16-,17-,19-/m1/s1
InChIKeyYVRPPCBCKPMFMX-IKZGXORXSA-N
MW298.43 g/mol
LogP3.89
Rot. Bonds1

About 3-[(3aR,5R,7aR)-1,3,3,5,7-pentamethyl-4,6,7,7a-tetrahydro-3aH-2,1-benzoxazol-5-yl]benzonitrile

3-[(3aR,5R,7aR)-1,3,3,5,7-pentamethyl-4,6,7,7a-tetrahydro-3aH-2,1-benzoxazol-5-yl]benzonitrile (PubChem CID 175831076) has the molecular formula C19H26N2O and a molecular weight of 298.43 g/mol. Its IUPAC name is 3-[(3aR,5R,7aR)-1,3,3,5,7-pentamethyl-4,6,7,7a-tetrahydro-3aH-2,1-benzoxazol-5-yl]benzonitrile.

Molecular Properties

Compound Name3-[(3aR,5R,7aR)-1,3,3,5,7-pentamethyl-4,6,7,7a-tetrahydro-3aH-2,1-benzoxazol-5-yl]benzonitrile
PubChem CID175831076
Molecular FormulaC19H26N2O
Molecular Weight298.43 g/mol
Exact Mass298.20
IUPAC Name3-[(3aR,5R,7aR)-1,3,3,5,7-pentamethyl-4,6,7,7a-tetrahydro-3aH-2,1-benzoxazol-5-yl]benzonitrile
SMILESCC1C[C@@](C)(c2cccc(C#N)c2)C[C@@H]2[C@@H]1N(C)OC2(C)C
InChIInChI=1S/C19H26N2O/c1-13-10-19(4,15-8-6-7-14(9-15)12-20)11-16-17(13)21(5)22-18(16,2)3/h6-9,13,16-17H,10-11H2,1-5H3/t13?,16-,17-,19-/m1/s1
InChIKeyYVRPPCBCKPMFMX-IKZGXORXSA-N
XLogP3.89
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.43
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(3aR,5R,7aR)-1,3,3,5,7-pentamethyl-4,6,7,7a-tetrahydro-3aH-2,1-benzoxazol-5-yl]benzonitrile?
The IUPAC name of 3-[(3aR,5R,7aR)-1,3,3,5,7-pentamethyl-4,6,7,7a-tetrahydro-3aH-2,1-benzoxazol-5-yl]benzonitrile (CID 175831076) is 3-[(3aR,5R,7aR)-1,3,3,5,7-pentamethyl-4,6,7,7a-tetrahydro-3aH-2,1-benzoxazol-5-yl]benzonitrile.
What is the SMILES notation for 3-[(3aR,5R,7aR)-1,3,3,5,7-pentamethyl-4,6,7,7a-tetrahydro-3aH-2,1-benzoxazol-5-yl]benzonitrile?
The canonical SMILES for 3-[(3aR,5R,7aR)-1,3,3,5,7-pentamethyl-4,6,7,7a-tetrahydro-3aH-2,1-benzoxazol-5-yl]benzonitrile is CC1C[C@@](C)(c2cccc(C#N)c2)C[C@@H]2[C@@H]1N(C)OC2(C)C.
What is the InChIKey of 3-[(3aR,5R,7aR)-1,3,3,5,7-pentamethyl-4,6,7,7a-tetrahydro-3aH-2,1-benzoxazol-5-yl]benzonitrile?
The InChIKey is YVRPPCBCKPMFMX-IKZGXORXSA-N. The full InChI is InChI=1S/C19H26N2O/c1-13-10-19(4,15-8-6-7-14(9-15)12-20)11-16-17(13)21(5)22-18(16,2)3/h6-9,13,16-17H,10-11H2,1-5H3/t13?,16-,17-,19-/m1/s1.
What are the key properties of 3-[(3aR,5R,7aR)-1,3,3,5,7-pentamethyl-4,6,7,7a-tetrahydro-3aH-2,1-benzoxazol-5-yl]benzonitrile?
3-[(3aR,5R,7aR)-1,3,3,5,7-pentamethyl-4,6,7,7a-tetrahydro-3aH-2,1-benzoxazol-5-yl]benzonitrile has a molecular weight of 298.43 g/mol, XLogP of 3.89, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3aR,5R,7aR)-1,3,3,5,7-pentamethyl-4,6,7,7a-tetrahydro-3aH-2,1-benzoxazol-5-yl]benzonitrile is sourced from PubChem (CID 175831076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).