4-[[(2R)-4-ethyl-2-methyl-3-oxo-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]benzonitrile

C19H25N3O2 — CID 135374802

IUPAC4-[[(2R)-4-ethyl-2-methyl-3-oxo-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]benzonitrile
SMILESCCN1CC2(CCN(Cc3ccc(C#N)cc3)CC2)O[C@H](C)C1=O
InChIInChI=1S/C19H25N3O2/c1-3-22-14-19(24-15(2)18(22)23)8-10-21(11-9-19)13-17-6-4-16(12-20)5-7-17/h4-7,15H,3,8-11,13-14H2,1-2H3/t15-/m1/s1
InChIKeyYESJSCWXDYQFHB-OAHLLOKOSA-N
MW327.43 g/mol
LogP2.16
Rot. Bonds3

About 4-[[(2R)-4-ethyl-2-methyl-3-oxo-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]benzonitrile

4-[[(2R)-4-ethyl-2-methyl-3-oxo-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]benzonitrile (PubChem CID 135374802) has the molecular formula C19H25N3O2 and a molecular weight of 327.43 g/mol. Its IUPAC name is 4-[[(2R)-4-ethyl-2-methyl-3-oxo-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[(2R)-4-ethyl-2-methyl-3-oxo-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]benzonitrile
PubChem CID135374802
Molecular FormulaC19H25N3O2
Molecular Weight327.43 g/mol
Exact Mass327.19
IUPAC Name4-[[(2R)-4-ethyl-2-methyl-3-oxo-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]benzonitrile
SMILESCCN1CC2(CCN(Cc3ccc(C#N)cc3)CC2)O[C@H](C)C1=O
InChIInChI=1S/C19H25N3O2/c1-3-22-14-19(24-15(2)18(22)23)8-10-21(11-9-19)13-17-6-4-16(12-20)5-7-17/h4-7,15H,3,8-11,13-14H2,1-2H3/t15-/m1/s1
InChIKeyYESJSCWXDYQFHB-OAHLLOKOSA-N
XLogP2.16
TPSA56.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.43
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[(2R)-4-ethyl-2-methyl-3-oxo-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]benzonitrile?
The IUPAC name of 4-[[(2R)-4-ethyl-2-methyl-3-oxo-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]benzonitrile (CID 135374802) is 4-[[(2R)-4-ethyl-2-methyl-3-oxo-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[(2R)-4-ethyl-2-methyl-3-oxo-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[(2R)-4-ethyl-2-methyl-3-oxo-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]benzonitrile is CCN1CC2(CCN(Cc3ccc(C#N)cc3)CC2)O[C@H](C)C1=O.
What is the InChIKey of 4-[[(2R)-4-ethyl-2-methyl-3-oxo-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]benzonitrile?
The InChIKey is YESJSCWXDYQFHB-OAHLLOKOSA-N. The full InChI is InChI=1S/C19H25N3O2/c1-3-22-14-19(24-15(2)18(22)23)8-10-21(11-9-19)13-17-6-4-16(12-20)5-7-17/h4-7,15H,3,8-11,13-14H2,1-2H3/t15-/m1/s1.
What are the key properties of 4-[[(2R)-4-ethyl-2-methyl-3-oxo-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]benzonitrile?
4-[[(2R)-4-ethyl-2-methyl-3-oxo-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]benzonitrile has a molecular weight of 327.43 g/mol, XLogP of 2.16, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2R)-4-ethyl-2-methyl-3-oxo-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]benzonitrile is sourced from PubChem (CID 135374802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).