3-[(1R)-1-(3,8-dioxa-11-azaspiro[5.6]dodecan-11-yl)ethyl]benzonitrile

C18H24N2O2 — CID 99829701

IUPAC3-[(1R)-1-(3,8-dioxa-11-azaspiro[5.6]dodecan-11-yl)ethyl]benzonitrile
SMILESC[C@H](c1cccc(C#N)c1)N1CCOCC2(CCOCC2)C1
InChIInChI=1S/C18H24N2O2/c1-15(17-4-2-3-16(11-17)12-19)20-7-10-22-14-18(13-20)5-8-21-9-6-18/h2-4,11,15H,5-10,13-14H2,1H3/t15-/m1/s1
InChIKeyUQOOQTRULZDDFY-OAHLLOKOSA-N
MW300.40 g/mol
LogP2.75
Rot. Bonds2

About 3-[(1R)-1-(3,8-dioxa-11-azaspiro[5.6]dodecan-11-yl)ethyl]benzonitrile

3-[(1R)-1-(3,8-dioxa-11-azaspiro[5.6]dodecan-11-yl)ethyl]benzonitrile (PubChem CID 99829701) has the molecular formula C18H24N2O2 and a molecular weight of 300.40 g/mol. Its IUPAC name is 3-[(1R)-1-(3,8-dioxa-11-azaspiro[5.6]dodecan-11-yl)ethyl]benzonitrile.

Molecular Properties

Compound Name3-[(1R)-1-(3,8-dioxa-11-azaspiro[5.6]dodecan-11-yl)ethyl]benzonitrile
PubChem CID99829701
Molecular FormulaC18H24N2O2
Molecular Weight300.40 g/mol
Exact Mass300.18
IUPAC Name3-[(1R)-1-(3,8-dioxa-11-azaspiro[5.6]dodecan-11-yl)ethyl]benzonitrile
SMILESC[C@H](c1cccc(C#N)c1)N1CCOCC2(CCOCC2)C1
InChIInChI=1S/C18H24N2O2/c1-15(17-4-2-3-16(11-17)12-19)20-7-10-22-14-18(13-20)5-8-21-9-6-18/h2-4,11,15H,5-10,13-14H2,1H3/t15-/m1/s1
InChIKeyUQOOQTRULZDDFY-OAHLLOKOSA-N
XLogP2.75
TPSA45.49 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.40
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(1R)-1-(3,8-dioxa-11-azaspiro[5.6]dodecan-11-yl)ethyl]benzonitrile?
The IUPAC name of 3-[(1R)-1-(3,8-dioxa-11-azaspiro[5.6]dodecan-11-yl)ethyl]benzonitrile (CID 99829701) is 3-[(1R)-1-(3,8-dioxa-11-azaspiro[5.6]dodecan-11-yl)ethyl]benzonitrile.
What is the SMILES notation for 3-[(1R)-1-(3,8-dioxa-11-azaspiro[5.6]dodecan-11-yl)ethyl]benzonitrile?
The canonical SMILES for 3-[(1R)-1-(3,8-dioxa-11-azaspiro[5.6]dodecan-11-yl)ethyl]benzonitrile is C[C@H](c1cccc(C#N)c1)N1CCOCC2(CCOCC2)C1.
What is the InChIKey of 3-[(1R)-1-(3,8-dioxa-11-azaspiro[5.6]dodecan-11-yl)ethyl]benzonitrile?
The InChIKey is UQOOQTRULZDDFY-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H24N2O2/c1-15(17-4-2-3-16(11-17)12-19)20-7-10-22-14-18(13-20)5-8-21-9-6-18/h2-4,11,15H,5-10,13-14H2,1H3/t15-/m1/s1.
What are the key properties of 3-[(1R)-1-(3,8-dioxa-11-azaspiro[5.6]dodecan-11-yl)ethyl]benzonitrile?
3-[(1R)-1-(3,8-dioxa-11-azaspiro[5.6]dodecan-11-yl)ethyl]benzonitrile has a molecular weight of 300.40 g/mol, XLogP of 2.75, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R)-1-(3,8-dioxa-11-azaspiro[5.6]dodecan-11-yl)ethyl]benzonitrile is sourced from PubChem (CID 99829701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).