(2R)-3-oxo-2-phenyl-4-[(1S,5R,7R)-3,3,7-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]butanenitrile

C20H26N2O — CID 23350612

IUPAC(2R)-3-oxo-2-phenyl-4-[(1S,5R,7R)-3,3,7-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]butanenitrile
SMILESC[C@@H]1[C@@H]2C[C@H](CC(C)(C)C2)N1CC(=O)[C@@H](C#N)c1ccccc1
InChIInChI=1S/C20H26N2O/c1-14-16-9-17(11-20(2,3)10-16)22(14)13-19(23)18(12-21)15-7-5-4-6-8-15/h4-8,14,16-18H,9-11,13H2,1-3H3/t14-,16-,17-,18+/m1/s1
InChIKeyMPCQATJIMCXBFJ-DDBAPUKQSA-N
MW310.44 g/mol
LogP3.76
Rot. Bonds4

About (2R)-3-oxo-2-phenyl-4-[(1S,5R,7R)-3,3,7-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]butanenitrile

(2R)-3-oxo-2-phenyl-4-[(1S,5R,7R)-3,3,7-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]butanenitrile (PubChem CID 23350612) has the molecular formula C20H26N2O and a molecular weight of 310.44 g/mol. Its IUPAC name is (2R)-3-oxo-2-phenyl-4-[(1S,5R,7R)-3,3,7-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]butanenitrile.

Molecular Properties

Compound Name(2R)-3-oxo-2-phenyl-4-[(1S,5R,7R)-3,3,7-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]butanenitrile
PubChem CID23350612
Molecular FormulaC20H26N2O
Molecular Weight310.44 g/mol
Exact Mass310.20
IUPAC Name(2R)-3-oxo-2-phenyl-4-[(1S,5R,7R)-3,3,7-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]butanenitrile
SMILESC[C@@H]1[C@@H]2C[C@H](CC(C)(C)C2)N1CC(=O)[C@@H](C#N)c1ccccc1
InChIInChI=1S/C20H26N2O/c1-14-16-9-17(11-20(2,3)10-16)22(14)13-19(23)18(12-21)15-7-5-4-6-8-15/h4-8,14,16-18H,9-11,13H2,1-3H3/t14-,16-,17-,18+/m1/s1
InChIKeyMPCQATJIMCXBFJ-DDBAPUKQSA-N
XLogP3.76
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.44
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2R)-3-oxo-2-phenyl-4-[(1S,5R,7R)-3,3,7-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]butanenitrile?
The IUPAC name of (2R)-3-oxo-2-phenyl-4-[(1S,5R,7R)-3,3,7-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]butanenitrile (CID 23350612) is (2R)-3-oxo-2-phenyl-4-[(1S,5R,7R)-3,3,7-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]butanenitrile.
What is the SMILES notation for (2R)-3-oxo-2-phenyl-4-[(1S,5R,7R)-3,3,7-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]butanenitrile?
The canonical SMILES for (2R)-3-oxo-2-phenyl-4-[(1S,5R,7R)-3,3,7-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]butanenitrile is C[C@@H]1[C@@H]2C[C@H](CC(C)(C)C2)N1CC(=O)[C@@H](C#N)c1ccccc1.
What is the InChIKey of (2R)-3-oxo-2-phenyl-4-[(1S,5R,7R)-3,3,7-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]butanenitrile?
The InChIKey is MPCQATJIMCXBFJ-DDBAPUKQSA-N. The full InChI is InChI=1S/C20H26N2O/c1-14-16-9-17(11-20(2,3)10-16)22(14)13-19(23)18(12-21)15-7-5-4-6-8-15/h4-8,14,16-18H,9-11,13H2,1-3H3/t14-,16-,17-,18+/m1/s1.
What are the key properties of (2R)-3-oxo-2-phenyl-4-[(1S,5R,7R)-3,3,7-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]butanenitrile?
(2R)-3-oxo-2-phenyl-4-[(1S,5R,7R)-3,3,7-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]butanenitrile has a molecular weight of 310.44 g/mol, XLogP of 3.76, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-oxo-2-phenyl-4-[(1S,5R,7R)-3,3,7-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]butanenitrile is sourced from PubChem (CID 23350612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).