4-[(3R,5R)-3-propan-2-yl-1-oxa-7-azaspiro[4.4]nonan-7-yl]benzonitrile

C17H22N2O — CID 124520491

IUPAC4-[(3R,5R)-3-propan-2-yl-1-oxa-7-azaspiro[4.4]nonan-7-yl]benzonitrile
SMILESCC(C)[C@@H]1CO[C@@]2(CCN(c3ccc(C#N)cc3)C2)C1
InChIInChI=1S/C17H22N2O/c1-13(2)15-9-17(20-11-15)7-8-19(12-17)16-5-3-14(10-18)4-6-16/h3-6,13,15H,7-9,11-12H2,1-2H3/t15-,17-/m0/s1
InChIKeySFYUUHQBIQNCTQ-RDJZCZTQSA-N
MW270.38 g/mol
LogP3.20
Rot. Bonds2

About 4-[(3R,5R)-3-propan-2-yl-1-oxa-7-azaspiro[4.4]nonan-7-yl]benzonitrile

4-[(3R,5R)-3-propan-2-yl-1-oxa-7-azaspiro[4.4]nonan-7-yl]benzonitrile (PubChem CID 124520491) has the molecular formula C17H22N2O and a molecular weight of 270.38 g/mol. Its IUPAC name is 4-[(3R,5R)-3-propan-2-yl-1-oxa-7-azaspiro[4.4]nonan-7-yl]benzonitrile.

Molecular Properties

Compound Name4-[(3R,5R)-3-propan-2-yl-1-oxa-7-azaspiro[4.4]nonan-7-yl]benzonitrile
PubChem CID124520491
Molecular FormulaC17H22N2O
Molecular Weight270.38 g/mol
Exact Mass270.17
IUPAC Name4-[(3R,5R)-3-propan-2-yl-1-oxa-7-azaspiro[4.4]nonan-7-yl]benzonitrile
SMILESCC(C)[C@@H]1CO[C@@]2(CCN(c3ccc(C#N)cc3)C2)C1
InChIInChI=1S/C17H22N2O/c1-13(2)15-9-17(20-11-15)7-8-19(12-17)16-5-3-14(10-18)4-6-16/h3-6,13,15H,7-9,11-12H2,1-2H3/t15-,17-/m0/s1
InChIKeySFYUUHQBIQNCTQ-RDJZCZTQSA-N
XLogP3.20
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.38
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 4-[(3R,5R)-3-propan-2-yl-1-oxa-7-azaspiro[4.4]nonan-7-yl]benzonitrile with MolForge

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Related Compounds

4-[3-(4-methylpiperazin-1-yl)-1-oxa-8-azaspiro[4.5]decan-8-yl]benzonitrile
CID 118744571
7-(6-methylpyridazin-3-yl)-3-propan-2-yl-1-oxa-7-azaspiro[4.4]nonane
CID 134077281
4-(3-propan-2-ylpyrrolidin-1-yl)benzonitrile
CID 112698409
4-[3-[(1-methylpyrazol-4-yl)amino]-1-oxa-8-azaspiro[4.5]decan-8-yl]benzonitrile
CID 134078978
3-propan-2-yl-7-[4-(trifluoromethyl)pyrimidin-2-yl]-1-oxa-7-azaspiro[4.4]nonane
CID 131661576
4-(5-azaspiro[2.5]octan-5-yl)benzonitrile
CID 133480870
4-[3-(2-methoxyethyl)-1-oxa-8-azaspiro[4.5]decan-8-yl]benzonitrile;2,2,2-trifluoroacetic acid
CID 155856590
4-(4-methylpiperidin-1-yl)benzonitrile
CID 3152080
4-(3,3-difluoroazetidin-1-yl)benzonitrile
CID 105447827
3-propan-2-yl-7-(pyridin-2-ylmethyl)-1-oxa-7-azaspiro[4.4]nonane
CID 134070216
4-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)benzonitrile
CID 146514101
4-(2,2-difluoro-5-azaspiro[2.5]octan-5-yl)benzonitrile;hydrochloride
CID 175648741

Frequently Asked Questions

What is the IUPAC name of 4-[(3R,5R)-3-propan-2-yl-1-oxa-7-azaspiro[4.4]nonan-7-yl]benzonitrile?
The IUPAC name of 4-[(3R,5R)-3-propan-2-yl-1-oxa-7-azaspiro[4.4]nonan-7-yl]benzonitrile (CID 124520491) is 4-[(3R,5R)-3-propan-2-yl-1-oxa-7-azaspiro[4.4]nonan-7-yl]benzonitrile.
What is the SMILES notation for 4-[(3R,5R)-3-propan-2-yl-1-oxa-7-azaspiro[4.4]nonan-7-yl]benzonitrile?
The canonical SMILES for 4-[(3R,5R)-3-propan-2-yl-1-oxa-7-azaspiro[4.4]nonan-7-yl]benzonitrile is CC(C)[C@@H]1CO[C@@]2(CCN(c3ccc(C#N)cc3)C2)C1.
What is the InChIKey of 4-[(3R,5R)-3-propan-2-yl-1-oxa-7-azaspiro[4.4]nonan-7-yl]benzonitrile?
The InChIKey is SFYUUHQBIQNCTQ-RDJZCZTQSA-N. The full InChI is InChI=1S/C17H22N2O/c1-13(2)15-9-17(20-11-15)7-8-19(12-17)16-5-3-14(10-18)4-6-16/h3-6,13,15H,7-9,11-12H2,1-2H3/t15-,17-/m0/s1.
What are the key properties of 4-[(3R,5R)-3-propan-2-yl-1-oxa-7-azaspiro[4.4]nonan-7-yl]benzonitrile?
4-[(3R,5R)-3-propan-2-yl-1-oxa-7-azaspiro[4.4]nonan-7-yl]benzonitrile has a molecular weight of 270.38 g/mol, XLogP of 3.20, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R,5R)-3-propan-2-yl-1-oxa-7-azaspiro[4.4]nonan-7-yl]benzonitrile is sourced from PubChem (CID 124520491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).