2-(4-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-1-(azetidin-1-yl)ethanone

C13H23N3O — CID 113414720

IUPAC2-(4-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-1-(azetidin-1-yl)ethanone
SMILESNC1CCCC2CN(CC(=O)N3CCC3)CC12
InChIInChI=1S/C13H23N3O/c14-12-4-1-3-10-7-15(8-11(10)12)9-13(17)16-5-2-6-16/h10-12H,1-9,14H2
InChIKeyBIFLFPRCFHAPED-UHFFFAOYSA-N
MW237.35 g/mol
LogP0.28
Rot. Bonds2

About 2-(4-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-1-(azetidin-1-yl)ethanone

2-(4-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-1-(azetidin-1-yl)ethanone (PubChem CID 113414720) has the molecular formula C13H23N3O and a molecular weight of 237.35 g/mol. Its IUPAC name is 2-(4-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-1-(azetidin-1-yl)ethanone.

Molecular Properties

Compound Name2-(4-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-1-(azetidin-1-yl)ethanone
PubChem CID113414720
Molecular FormulaC13H23N3O
Molecular Weight237.35 g/mol
Exact Mass237.18
IUPAC Name2-(4-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-1-(azetidin-1-yl)ethanone
SMILESNC1CCCC2CN(CC(=O)N3CCC3)CC12
InChIInChI=1S/C13H23N3O/c14-12-4-1-3-10-7-15(8-11(10)12)9-13(17)16-5-2-6-16/h10-12H,1-9,14H2
InChIKeyBIFLFPRCFHAPED-UHFFFAOYSA-N
XLogP0.28
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.35
LogP ≤ 50.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 72900917
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CID 81491611
2-[(3R)-3-aminopyrrolidin-1-yl]-1-pyrrolidin-1-ylethanone
CID 94340668
2-[(3S)-3-aminopyrrolidin-1-yl]-1-piperidin-1-ylethanone;hydrochloride
CID 119933833
2-(3-aminopiperidin-1-yl)-1-(azepan-1-yl)ethanone
CID 61296313
1-(azetidin-1-yl)-2-pyrrolidin-1-ylethanone
CID 91265703
2-(azetidin-1-yl)-1-pyrrolidin-1-ylethanone
CID 130618835
1-[2-(4-cyclobutyl-1,4-diazepan-1-yl)-2-oxoethyl]azetidine-3-carboxamide
CID 123313839
2-ethyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-5-amine
CID 154351427
1-(4-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-2-propoxyethanone
CID 113412124
1-(4-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-2,3-dimethylbutan-2-ol
CID 114496659
1-[(1S,5R)-8-amino-3-azabicyclo[3.2.1]octan-3-yl]-2-(azocan-1-yl)ethanone
CID 122557295

Frequently Asked Questions

What is the IUPAC name of 2-(4-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-1-(azetidin-1-yl)ethanone?
The IUPAC name of 2-(4-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-1-(azetidin-1-yl)ethanone (CID 113414720) is 2-(4-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-1-(azetidin-1-yl)ethanone.
What is the SMILES notation for 2-(4-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-1-(azetidin-1-yl)ethanone?
The canonical SMILES for 2-(4-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-1-(azetidin-1-yl)ethanone is NC1CCCC2CN(CC(=O)N3CCC3)CC12.
What is the InChIKey of 2-(4-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-1-(azetidin-1-yl)ethanone?
The InChIKey is BIFLFPRCFHAPED-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O/c14-12-4-1-3-10-7-15(8-11(10)12)9-13(17)16-5-2-6-16/h10-12H,1-9,14H2.
What are the key properties of 2-(4-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-1-(azetidin-1-yl)ethanone?
2-(4-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-1-(azetidin-1-yl)ethanone has a molecular weight of 237.35 g/mol, XLogP of 0.28, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-1-(azetidin-1-yl)ethanone is sourced from PubChem (CID 113414720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).