1-(2,3,3a,4,5,6,7,8,9,9a-decahydro-1H-cycloocta[b]pyrrol-2-yl)ethanone

C12H21NO — CID 20678660

IUPAC1-(2,3,3a,4,5,6,7,8,9,9a-decahydro-1H-cycloocta[b]pyrrol-2-yl)ethanone
SMILESCC(=O)C1CC2CCCCCCC2N1
InChIInChI=1S/C12H21NO/c1-9(14)12-8-10-6-4-2-3-5-7-11(10)13-12/h10-13H,2-8H2,1H3
InChIKeyICOHOYIJFGOYLP-UHFFFAOYSA-N
MW195.31 g/mol
LogP2.28
Rot. Bonds1

About 1-(2,3,3a,4,5,6,7,8,9,9a-decahydro-1H-cycloocta[b]pyrrol-2-yl)ethanone

1-(2,3,3a,4,5,6,7,8,9,9a-decahydro-1H-cycloocta[b]pyrrol-2-yl)ethanone (PubChem CID 20678660) has the molecular formula C12H21NO and a molecular weight of 195.31 g/mol. Its IUPAC name is 1-(2,3,3a,4,5,6,7,8,9,9a-decahydro-1H-cycloocta[b]pyrrol-2-yl)ethanone.

Molecular Properties

Compound Name1-(2,3,3a,4,5,6,7,8,9,9a-decahydro-1H-cycloocta[b]pyrrol-2-yl)ethanone
PubChem CID20678660
Molecular FormulaC12H21NO
Molecular Weight195.31 g/mol
Exact Mass195.16
IUPAC Name1-(2,3,3a,4,5,6,7,8,9,9a-decahydro-1H-cycloocta[b]pyrrol-2-yl)ethanone
SMILESCC(=O)C1CC2CCCCCCC2N1
InChIInChI=1S/C12H21NO/c1-9(14)12-8-10-6-4-2-3-5-7-11(10)13-12/h10-13H,2-8H2,1H3
InChIKeyICOHOYIJFGOYLP-UHFFFAOYSA-N
XLogP2.28
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.31
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(2,3,3a,4,5,6,7,8,9,9a-decahydro-1H-cycloocta[b]pyrrol-2-yl)ethanone?
The IUPAC name of 1-(2,3,3a,4,5,6,7,8,9,9a-decahydro-1H-cycloocta[b]pyrrol-2-yl)ethanone (CID 20678660) is 1-(2,3,3a,4,5,6,7,8,9,9a-decahydro-1H-cycloocta[b]pyrrol-2-yl)ethanone.
What is the SMILES notation for 1-(2,3,3a,4,5,6,7,8,9,9a-decahydro-1H-cycloocta[b]pyrrol-2-yl)ethanone?
The canonical SMILES for 1-(2,3,3a,4,5,6,7,8,9,9a-decahydro-1H-cycloocta[b]pyrrol-2-yl)ethanone is CC(=O)C1CC2CCCCCCC2N1.
What is the InChIKey of 1-(2,3,3a,4,5,6,7,8,9,9a-decahydro-1H-cycloocta[b]pyrrol-2-yl)ethanone?
The InChIKey is ICOHOYIJFGOYLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO/c1-9(14)12-8-10-6-4-2-3-5-7-11(10)13-12/h10-13H,2-8H2,1H3.
What are the key properties of 1-(2,3,3a,4,5,6,7,8,9,9a-decahydro-1H-cycloocta[b]pyrrol-2-yl)ethanone?
1-(2,3,3a,4,5,6,7,8,9,9a-decahydro-1H-cycloocta[b]pyrrol-2-yl)ethanone has a molecular weight of 195.31 g/mol, XLogP of 2.28, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3,3a,4,5,6,7,8,9,9a-decahydro-1H-cycloocta[b]pyrrol-2-yl)ethanone is sourced from PubChem (CID 20678660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).