(1R,2S,3R,5R,6S)-2-butyl-8-methyl-3-phenyl-8-azabicyclo[3.2.1]octane-6-carbonitrile

C19H26N2 — CID 70157890

IUPAC(1R,2S,3R,5R,6S)-2-butyl-8-methyl-3-phenyl-8-azabicyclo[3.2.1]octane-6-carbonitrile
SMILESCCCC[C@@H]1[C@H]2C[C@H](C#N)[C@@H](C[C@H]1c1ccccc1)N2C
InChIInChI=1S/C19H26N2/c1-3-4-10-16-17(14-8-6-5-7-9-14)12-18-15(13-20)11-19(16)21(18)2/h5-9,15-19H,3-4,10-12H2,1-2H3/t15-,16+,17+,18-,19-/m1/s1
InChIKeyRJROCDCCHOOJAB-ICBNADEASA-N
MW282.43 g/mol
LogP4.19
Rot. Bonds4

About (1R,2S,3R,5R,6S)-2-butyl-8-methyl-3-phenyl-8-azabicyclo[3.2.1]octane-6-carbonitrile

(1R,2S,3R,5R,6S)-2-butyl-8-methyl-3-phenyl-8-azabicyclo[3.2.1]octane-6-carbonitrile (PubChem CID 70157890) has the molecular formula C19H26N2 and a molecular weight of 282.43 g/mol. Its IUPAC name is (1R,2S,3R,5R,6S)-2-butyl-8-methyl-3-phenyl-8-azabicyclo[3.2.1]octane-6-carbonitrile.

Molecular Properties

Compound Name(1R,2S,3R,5R,6S)-2-butyl-8-methyl-3-phenyl-8-azabicyclo[3.2.1]octane-6-carbonitrile
PubChem CID70157890
Molecular FormulaC19H26N2
Molecular Weight282.43 g/mol
Exact Mass282.21
IUPAC Name(1R,2S,3R,5R,6S)-2-butyl-8-methyl-3-phenyl-8-azabicyclo[3.2.1]octane-6-carbonitrile
SMILESCCCC[C@@H]1[C@H]2C[C@H](C#N)[C@@H](C[C@H]1c1ccccc1)N2C
InChIInChI=1S/C19H26N2/c1-3-4-10-16-17(14-8-6-5-7-9-14)12-18-15(13-20)11-19(16)21(18)2/h5-9,15-19H,3-4,10-12H2,1-2H3/t15-,16+,17+,18-,19-/m1/s1
InChIKeyRJROCDCCHOOJAB-ICBNADEASA-N
XLogP4.19
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.43
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R,5R,6S)-2-butyl-8-methyl-3-phenyl-8-azabicyclo[3.2.1]octane-6-carbonitrile?
The IUPAC name of (1R,2S,3R,5R,6S)-2-butyl-8-methyl-3-phenyl-8-azabicyclo[3.2.1]octane-6-carbonitrile (CID 70157890) is (1R,2S,3R,5R,6S)-2-butyl-8-methyl-3-phenyl-8-azabicyclo[3.2.1]octane-6-carbonitrile.
What is the SMILES notation for (1R,2S,3R,5R,6S)-2-butyl-8-methyl-3-phenyl-8-azabicyclo[3.2.1]octane-6-carbonitrile?
The canonical SMILES for (1R,2S,3R,5R,6S)-2-butyl-8-methyl-3-phenyl-8-azabicyclo[3.2.1]octane-6-carbonitrile is CCCC[C@@H]1[C@H]2C[C@H](C#N)[C@@H](C[C@H]1c1ccccc1)N2C.
What is the InChIKey of (1R,2S,3R,5R,6S)-2-butyl-8-methyl-3-phenyl-8-azabicyclo[3.2.1]octane-6-carbonitrile?
The InChIKey is RJROCDCCHOOJAB-ICBNADEASA-N. The full InChI is InChI=1S/C19H26N2/c1-3-4-10-16-17(14-8-6-5-7-9-14)12-18-15(13-20)11-19(16)21(18)2/h5-9,15-19H,3-4,10-12H2,1-2H3/t15-,16+,17+,18-,19-/m1/s1.
What are the key properties of (1R,2S,3R,5R,6S)-2-butyl-8-methyl-3-phenyl-8-azabicyclo[3.2.1]octane-6-carbonitrile?
(1R,2S,3R,5R,6S)-2-butyl-8-methyl-3-phenyl-8-azabicyclo[3.2.1]octane-6-carbonitrile has a molecular weight of 282.43 g/mol, XLogP of 4.19, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R,5R,6S)-2-butyl-8-methyl-3-phenyl-8-azabicyclo[3.2.1]octane-6-carbonitrile is sourced from PubChem (CID 70157890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).