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

C18H23N3O2 — CID 135374642

IUPAC4-[[(2S)-2,4-dimethyl-3-oxo-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]benzonitrile
SMILESC[C@@H]1OC2(CCN(Cc3ccc(C#N)cc3)CC2)CN(C)C1=O
InChIInChI=1S/C18H23N3O2/c1-14-17(22)20(2)13-18(23-14)7-9-21(10-8-18)12-16-5-3-15(11-19)4-6-16/h3-6,14H,7-10,12-13H2,1-2H3/t14-/m0/s1
InChIKeyNEIHEWURFZIPIV-AWEZNQCLSA-N
MW313.40 g/mol
LogP1.77
Rot. Bonds2

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

4-[[(2S)-2,4-dimethyl-3-oxo-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]benzonitrile (PubChem CID 135374642) has the molecular formula C18H23N3O2 and a molecular weight of 313.40 g/mol. Its IUPAC name is 4-[[(2S)-2,4-dimethyl-3-oxo-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[(2S)-2,4-dimethyl-3-oxo-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]benzonitrile
PubChem CID135374642
Molecular FormulaC18H23N3O2
Molecular Weight313.40 g/mol
Exact Mass313.18
IUPAC Name4-[[(2S)-2,4-dimethyl-3-oxo-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]benzonitrile
SMILESC[C@@H]1OC2(CCN(Cc3ccc(C#N)cc3)CC2)CN(C)C1=O
InChIInChI=1S/C18H23N3O2/c1-14-17(22)20(2)13-18(23-14)7-9-21(10-8-18)12-16-5-3-15(11-19)4-6-16/h3-6,14H,7-10,12-13H2,1-2H3/t14-/m0/s1
InChIKeyNEIHEWURFZIPIV-AWEZNQCLSA-N
XLogP1.77
TPSA56.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[(2S)-2,4-dimethyl-3-oxo-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]benzonitrile?
The IUPAC name of 4-[[(2S)-2,4-dimethyl-3-oxo-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]benzonitrile (CID 135374642) is 4-[[(2S)-2,4-dimethyl-3-oxo-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[(2S)-2,4-dimethyl-3-oxo-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[(2S)-2,4-dimethyl-3-oxo-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]benzonitrile is C[C@@H]1OC2(CCN(Cc3ccc(C#N)cc3)CC2)CN(C)C1=O.
What is the InChIKey of 4-[[(2S)-2,4-dimethyl-3-oxo-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]benzonitrile?
The InChIKey is NEIHEWURFZIPIV-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H23N3O2/c1-14-17(22)20(2)13-18(23-14)7-9-21(10-8-18)12-16-5-3-15(11-19)4-6-16/h3-6,14H,7-10,12-13H2,1-2H3/t14-/m0/s1.
What are the key properties of 4-[[(2S)-2,4-dimethyl-3-oxo-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]benzonitrile?
4-[[(2S)-2,4-dimethyl-3-oxo-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]benzonitrile has a molecular weight of 313.40 g/mol, XLogP of 1.77, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S)-2,4-dimethyl-3-oxo-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]benzonitrile is sourced from PubChem (CID 135374642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).