4-[[(2S,6R)-4-ethyl-2-methyl-3-oxo-1-oxa-4,10-diazaspiro[5.6]dodecan-10-yl]methyl]benzonitrile

C20H27N3O2 — CID 129070049

IUPAC4-[[(2S,6R)-4-ethyl-2-methyl-3-oxo-1-oxa-4,10-diazaspiro[5.6]dodecan-10-yl]methyl]benzonitrile
SMILESCCN1C[C@]2(CCCN(Cc3ccc(C#N)cc3)CC2)O[C@@H](C)C1=O
InChIInChI=1S/C20H27N3O2/c1-3-23-15-20(25-16(2)19(23)24)9-4-11-22(12-10-20)14-18-7-5-17(13-21)6-8-18/h5-8,16H,3-4,9-12,14-15H2,1-2H3/t16-,20+/m0/s1
InChIKeyYYLPDSFHMKRZDB-OXJNMPFZSA-N
MW341.45 g/mol
LogP2.55
Rot. Bonds3

About 4-[[(2S,6R)-4-ethyl-2-methyl-3-oxo-1-oxa-4,10-diazaspiro[5.6]dodecan-10-yl]methyl]benzonitrile

4-[[(2S,6R)-4-ethyl-2-methyl-3-oxo-1-oxa-4,10-diazaspiro[5.6]dodecan-10-yl]methyl]benzonitrile (PubChem CID 129070049) has the molecular formula C20H27N3O2 and a molecular weight of 341.45 g/mol. Its IUPAC name is 4-[[(2S,6R)-4-ethyl-2-methyl-3-oxo-1-oxa-4,10-diazaspiro[5.6]dodecan-10-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[(2S,6R)-4-ethyl-2-methyl-3-oxo-1-oxa-4,10-diazaspiro[5.6]dodecan-10-yl]methyl]benzonitrile
PubChem CID129070049
Molecular FormulaC20H27N3O2
Molecular Weight341.45 g/mol
Exact Mass341.21
IUPAC Name4-[[(2S,6R)-4-ethyl-2-methyl-3-oxo-1-oxa-4,10-diazaspiro[5.6]dodecan-10-yl]methyl]benzonitrile
SMILESCCN1C[C@]2(CCCN(Cc3ccc(C#N)cc3)CC2)O[C@@H](C)C1=O
InChIInChI=1S/C20H27N3O2/c1-3-23-15-20(25-16(2)19(23)24)9-4-11-22(12-10-20)14-18-7-5-17(13-21)6-8-18/h5-8,16H,3-4,9-12,14-15H2,1-2H3/t16-,20+/m0/s1
InChIKeyYYLPDSFHMKRZDB-OXJNMPFZSA-N
XLogP2.55
TPSA56.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.45
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2R,6S)-4-ethyl-2-methyl-10-(3-methylbutyl)-1-oxa-4,10-diazaspiro[5.6]dodecan-3-one
CID 137370776
4-[(13-methyl-14-oxo-4-oxa-8,13-diazadispiro[2.1.65.33]tetradecan-8-yl)methyl]benzonitrile
CID 129070051
(2S)-9-(2,2-dimethylpropyl)-4-ethyl-2-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 135374785
(2R)-4-benzyl-2,10-dimethyl-1-oxa-4,10-diazaspiro[5.6]dodecan-3-one
CID 129070238
(2S)-9-(3,3-dimethylbutyl)-4-ethyl-2-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 135332875
9-(3,3-dimethylbutyl)-4-ethyl-2-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 135332876
(2S,6S)-4-ethyl-2-methyl-1-oxa-4,10-diazaspiro[5.6]dodecan-3-one
CID 129070227
(5S)-8-benzyl-13-ethyl-4-oxa-8,13-diazadispiro[2.1.65.33]tetradecan-14-one
CID 129053848
4-[(4-hydroxy-4-methylazepan-1-yl)methyl]benzonitrile
CID 107404533
9-benzyl-2-methyl-4-propan-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 135374652
2-methyl-4,9-bis(2-phenylethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 118562325
4-[[2-(2-methylpropyl)-3-oxo-2,8-diazaspiro[4.5]decan-8-yl]methyl]benzonitrile
CID 72930130

Frequently Asked Questions

What is the IUPAC name of 4-[[(2S,6R)-4-ethyl-2-methyl-3-oxo-1-oxa-4,10-diazaspiro[5.6]dodecan-10-yl]methyl]benzonitrile?
The IUPAC name of 4-[[(2S,6R)-4-ethyl-2-methyl-3-oxo-1-oxa-4,10-diazaspiro[5.6]dodecan-10-yl]methyl]benzonitrile (CID 129070049) is 4-[[(2S,6R)-4-ethyl-2-methyl-3-oxo-1-oxa-4,10-diazaspiro[5.6]dodecan-10-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[(2S,6R)-4-ethyl-2-methyl-3-oxo-1-oxa-4,10-diazaspiro[5.6]dodecan-10-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[(2S,6R)-4-ethyl-2-methyl-3-oxo-1-oxa-4,10-diazaspiro[5.6]dodecan-10-yl]methyl]benzonitrile is CCN1C[C@]2(CCCN(Cc3ccc(C#N)cc3)CC2)O[C@@H](C)C1=O.
What is the InChIKey of 4-[[(2S,6R)-4-ethyl-2-methyl-3-oxo-1-oxa-4,10-diazaspiro[5.6]dodecan-10-yl]methyl]benzonitrile?
The InChIKey is YYLPDSFHMKRZDB-OXJNMPFZSA-N. The full InChI is InChI=1S/C20H27N3O2/c1-3-23-15-20(25-16(2)19(23)24)9-4-11-22(12-10-20)14-18-7-5-17(13-21)6-8-18/h5-8,16H,3-4,9-12,14-15H2,1-2H3/t16-,20+/m0/s1.
What are the key properties of 4-[[(2S,6R)-4-ethyl-2-methyl-3-oxo-1-oxa-4,10-diazaspiro[5.6]dodecan-10-yl]methyl]benzonitrile?
4-[[(2S,6R)-4-ethyl-2-methyl-3-oxo-1-oxa-4,10-diazaspiro[5.6]dodecan-10-yl]methyl]benzonitrile has a molecular weight of 341.45 g/mol, XLogP of 2.55, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S,6R)-4-ethyl-2-methyl-3-oxo-1-oxa-4,10-diazaspiro[5.6]dodecan-10-yl]methyl]benzonitrile is sourced from PubChem (CID 129070049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).