1-(7-methylsulfonyl-2,7-diazaspiro[3.4]octane-2-carbonyl)cyclopentane-1-carbonitrile

C14H21N3O3S — CID 131685321

IUPAC1-(7-methylsulfonyl-2,7-diazaspiro[3.4]octane-2-carbonyl)cyclopentane-1-carbonitrile
SMILESCS(=O)(=O)N1CCC2(CN(C(=O)C3(C#N)CCCC3)C2)C1
InChIInChI=1S/C14H21N3O3S/c1-21(19,20)17-7-6-13(11-17)9-16(10-13)12(18)14(8-15)4-2-3-5-14/h2-7,9-11H2,1H3
InChIKeyBBZCVHFNVVTIRJ-UHFFFAOYSA-N
MW311.41 g/mol
LogP0.56
Rot. Bonds2

About 1-(7-methylsulfonyl-2,7-diazaspiro[3.4]octane-2-carbonyl)cyclopentane-1-carbonitrile

1-(7-methylsulfonyl-2,7-diazaspiro[3.4]octane-2-carbonyl)cyclopentane-1-carbonitrile (PubChem CID 131685321) has the molecular formula C14H21N3O3S and a molecular weight of 311.41 g/mol. Its IUPAC name is 1-(7-methylsulfonyl-2,7-diazaspiro[3.4]octane-2-carbonyl)cyclopentane-1-carbonitrile.

Molecular Properties

Compound Name1-(7-methylsulfonyl-2,7-diazaspiro[3.4]octane-2-carbonyl)cyclopentane-1-carbonitrile
PubChem CID131685321
Molecular FormulaC14H21N3O3S
Molecular Weight311.41 g/mol
Exact Mass311.13
IUPAC Name1-(7-methylsulfonyl-2,7-diazaspiro[3.4]octane-2-carbonyl)cyclopentane-1-carbonitrile
SMILESCS(=O)(=O)N1CCC2(CN(C(=O)C3(C#N)CCCC3)C2)C1
InChIInChI=1S/C14H21N3O3S/c1-21(19,20)17-7-6-13(11-17)9-16(10-13)12(18)14(8-15)4-2-3-5-14/h2-7,9-11H2,1H3
InChIKeyBBZCVHFNVVTIRJ-UHFFFAOYSA-N
XLogP0.56
TPSA81.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.41
LogP ≤ 50.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(7-methylsulfonyl-2,7-diazaspiro[3.4]octan-2-yl)ethanone
CID 155872480
1-(piperidine-1-carbonyl)cyclopentane-1-carbonitrile
CID 51073773
1-(2,2,6,6-tetramethylmorpholine-4-carbonyl)cyclopentane-1-carbonitrile
CID 102738630
1-[(3aS,6aS)-5-methylsulfonyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carbonyl]cyclopentane-1-carbonitrile
CID 131685963
1-(3-hydroxy-3-methylazetidine-1-carbonyl)cyclobutane-1-carbonitrile
CID 131208967
[(1R,2R)-2-methylcyclopropyl]-(7-methylsulfonyl-2,7-diazaspiro[3.4]octan-2-yl)methanone
CID 97392876
1-(2,2,6,6-tetramethylmorpholine-4-carbonyl)cyclobutane-1-carbonitrile
CID 102737709
1-[4-(1-cyanocyclopropanecarbonyl)piperazine-1-carbonyl]cyclopropane-1-carbonitrile
CID 118199294
1-(2,2-dimethylmorpholine-4-carbonyl)cyclohexane-1-carbonitrile
CID 61461376
1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl)cycloheptane-1-carbonitrile
CID 115559859
1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl)cyclopentane-1-carbonitrile
CID 60718273
1-(thiomorpholine-4-carbonyl)cyclobutane-1-carbonitrile
CID 71683394

Frequently Asked Questions

What is the IUPAC name of 1-(7-methylsulfonyl-2,7-diazaspiro[3.4]octane-2-carbonyl)cyclopentane-1-carbonitrile?
The IUPAC name of 1-(7-methylsulfonyl-2,7-diazaspiro[3.4]octane-2-carbonyl)cyclopentane-1-carbonitrile (CID 131685321) is 1-(7-methylsulfonyl-2,7-diazaspiro[3.4]octane-2-carbonyl)cyclopentane-1-carbonitrile.
What is the SMILES notation for 1-(7-methylsulfonyl-2,7-diazaspiro[3.4]octane-2-carbonyl)cyclopentane-1-carbonitrile?
The canonical SMILES for 1-(7-methylsulfonyl-2,7-diazaspiro[3.4]octane-2-carbonyl)cyclopentane-1-carbonitrile is CS(=O)(=O)N1CCC2(CN(C(=O)C3(C#N)CCCC3)C2)C1.
What is the InChIKey of 1-(7-methylsulfonyl-2,7-diazaspiro[3.4]octane-2-carbonyl)cyclopentane-1-carbonitrile?
The InChIKey is BBZCVHFNVVTIRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O3S/c1-21(19,20)17-7-6-13(11-17)9-16(10-13)12(18)14(8-15)4-2-3-5-14/h2-7,9-11H2,1H3.
What are the key properties of 1-(7-methylsulfonyl-2,7-diazaspiro[3.4]octane-2-carbonyl)cyclopentane-1-carbonitrile?
1-(7-methylsulfonyl-2,7-diazaspiro[3.4]octane-2-carbonyl)cyclopentane-1-carbonitrile has a molecular weight of 311.41 g/mol, XLogP of 0.56, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-methylsulfonyl-2,7-diazaspiro[3.4]octane-2-carbonyl)cyclopentane-1-carbonitrile is sourced from PubChem (CID 131685321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).