3-amino-1-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)butan-1-one

C12H23N3O — CID 63151719

IUPAC3-amino-1-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)butan-1-one
SMILESCC(N)CC(=O)N1CCCN2CCCC2C1
InChIInChI=1S/C12H23N3O/c1-10(13)8-12(16)15-7-3-6-14-5-2-4-11(14)9-15/h10-11H,2-9,13H2,1H3
InChIKeyGERBPJWCJXYKSM-UHFFFAOYSA-N
MW225.34 g/mol
LogP0.42
Rot. Bonds2

About 3-amino-1-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)butan-1-one

3-amino-1-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)butan-1-one (PubChem CID 63151719) has the molecular formula C12H23N3O and a molecular weight of 225.34 g/mol. Its IUPAC name is 3-amino-1-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)butan-1-one.

Molecular Properties

Compound Name3-amino-1-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)butan-1-one
PubChem CID63151719
Molecular FormulaC12H23N3O
Molecular Weight225.34 g/mol
Exact Mass225.18
IUPAC Name3-amino-1-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)butan-1-one
SMILESCC(N)CC(=O)N1CCCN2CCCC2C1
InChIInChI=1S/C12H23N3O/c1-10(13)8-12(16)15-7-3-6-14-5-2-4-11(14)9-15/h10-11H,2-9,13H2,1H3
InChIKeyGERBPJWCJXYKSM-UHFFFAOYSA-N
XLogP0.42
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.34
LogP ≤ 50.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(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
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
3-(aminomethyl)-1-(3-pyrrolidin-1-ylpiperidin-1-yl)pentan-1-one
CID 81087100
3-(ethylamino)-1-(3-pyrrolidin-1-ylpiperidin-1-yl)butan-1-one
CID 62837626
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
4-amino-1-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-methylbutan-1-one
CID 80544959
3-amino-1-(3-ethyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)butan-1-one
CID 120873014
3-amino-1-[3-(4-methylpyrazol-1-yl)piperidin-1-yl]butan-1-one
CID 119881484
1-(3-pyrrolidin-1-ylpiperidin-1-yl)butane-1,3-dione
CID 54876488
(3R)-3-amino-1-piperidin-1-ylbutan-1-one
CID 59102647
3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine-2-carbonylamino)butanoic acid
CID 55165606
4-amino-1-(4-pyrrolidin-1-ylazepan-1-yl)pentan-1-one;dihydrochloride
CID 120565731

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)butan-1-one?
The IUPAC name of 3-amino-1-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)butan-1-one (CID 63151719) is 3-amino-1-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)butan-1-one.
What is the SMILES notation for 3-amino-1-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)butan-1-one?
The canonical SMILES for 3-amino-1-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)butan-1-one is CC(N)CC(=O)N1CCCN2CCCC2C1.
What is the InChIKey of 3-amino-1-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)butan-1-one?
The InChIKey is GERBPJWCJXYKSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3O/c1-10(13)8-12(16)15-7-3-6-14-5-2-4-11(14)9-15/h10-11H,2-9,13H2,1H3.
What are the key properties of 3-amino-1-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)butan-1-one?
3-amino-1-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)butan-1-one has a molecular weight of 225.34 g/mol, XLogP of 0.42, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)butan-1-one is sourced from PubChem (CID 63151719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).