2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine-2-carbonyl)-2-ethylbutanenitrile

C15H25N3O — CID 63151300

IUPAC2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine-2-carbonyl)-2-ethylbutanenitrile
SMILESCCC(C#N)(CC)C(=O)N1CCCN2CCCC2C1
InChIInChI=1S/C15H25N3O/c1-3-15(4-2,12-16)14(19)18-10-6-9-17-8-5-7-13(17)11-18/h13H,3-11H2,1-2H3
InChIKeyGMRRLTPEYHMXLD-UHFFFAOYSA-N
MW263.38 g/mol
LogP2.01
Rot. Bonds3

About 2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine-2-carbonyl)-2-ethylbutanenitrile

2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine-2-carbonyl)-2-ethylbutanenitrile (PubChem CID 63151300) has the molecular formula C15H25N3O and a molecular weight of 263.38 g/mol. Its IUPAC name is 2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine-2-carbonyl)-2-ethylbutanenitrile.

Molecular Properties

Compound Name2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine-2-carbonyl)-2-ethylbutanenitrile
PubChem CID63151300
Molecular FormulaC15H25N3O
Molecular Weight263.38 g/mol
Exact Mass263.20
IUPAC Name2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine-2-carbonyl)-2-ethylbutanenitrile
SMILESCCC(C#N)(CC)C(=O)N1CCCN2CCCC2C1
InChIInChI=1S/C15H25N3O/c1-3-15(4-2,12-16)14(19)18-10-6-9-17-8-5-7-13(17)11-18/h13H,3-11H2,1-2H3
InChIKeyGMRRLTPEYHMXLD-UHFFFAOYSA-N
XLogP2.01
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.38
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-ethyl-2-(8-oxa-3-azabicyclo[3.2.1]octane-3-carbonyl)butanenitrile
CID 66369871
N-ethyl-N-methyl-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine-2-carboxamide
CID 116655848
2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine-2-carbonyl)-3-methylbutanenitrile
CID 55164253
2-methyl-2-(3-methylpiperidine-1-carbonyl)butanenitrile
CID 114290889
2-ethyl-2-[4-(methoxymethyl)piperidine-1-carbonyl]butanenitrile
CID 63979779
1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl(cyclopropyl)methanone
CID 49224332
4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2,3-dimethyl-4-oxobut-2-enoic acid
CID 76992014
1-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-(butan-2-ylamino)ethanone
CID 55164061
2,2-dimethyl-1-(3-pyrrolidin-1-ylpyrrolidin-1-yl)propan-1-one
CID 62947088
2-amino-1-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)propan-1-one
CID 63151715
(2S)-2-amino-1-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)propan-1-one
CID 63151458
1-(3-pyrrolidin-1-ylpiperidin-1-yl)butane-1,3-dione
CID 54876488

Frequently Asked Questions

What is the IUPAC name of 2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine-2-carbonyl)-2-ethylbutanenitrile?
The IUPAC name of 2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine-2-carbonyl)-2-ethylbutanenitrile (CID 63151300) is 2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine-2-carbonyl)-2-ethylbutanenitrile.
What is the SMILES notation for 2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine-2-carbonyl)-2-ethylbutanenitrile?
The canonical SMILES for 2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine-2-carbonyl)-2-ethylbutanenitrile is CCC(C#N)(CC)C(=O)N1CCCN2CCCC2C1.
What is the InChIKey of 2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine-2-carbonyl)-2-ethylbutanenitrile?
The InChIKey is GMRRLTPEYHMXLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3O/c1-3-15(4-2,12-16)14(19)18-10-6-9-17-8-5-7-13(17)11-18/h13H,3-11H2,1-2H3.
What are the key properties of 2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine-2-carbonyl)-2-ethylbutanenitrile?
2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine-2-carbonyl)-2-ethylbutanenitrile has a molecular weight of 263.38 g/mol, XLogP of 2.01, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine-2-carbonyl)-2-ethylbutanenitrile is sourced from PubChem (CID 63151300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).