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

C13H23NO — CID 18740800

IUPAC1-(1-methyl-2,3,3a,4,5,6,7,8,9,9a-decahydrocycloocta[b]pyrrol-2-yl)ethanone
SMILESCC(=O)C1CC2CCCCCCC2N1C
InChIInChI=1S/C13H23NO/c1-10(15)13-9-11-7-5-3-4-6-8-12(11)14(13)2/h11-13H,3-9H2,1-2H3
InChIKeyDELRJAYMXXTTKM-UHFFFAOYSA-N
MW209.33 g/mol
LogP2.62
Rot. Bonds1

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

1-(1-methyl-2,3,3a,4,5,6,7,8,9,9a-decahydrocycloocta[b]pyrrol-2-yl)ethanone (PubChem CID 18740800) has the molecular formula C13H23NO and a molecular weight of 209.33 g/mol. Its IUPAC name is 1-(1-methyl-2,3,3a,4,5,6,7,8,9,9a-decahydrocycloocta[b]pyrrol-2-yl)ethanone.

Molecular Properties

Compound Name1-(1-methyl-2,3,3a,4,5,6,7,8,9,9a-decahydrocycloocta[b]pyrrol-2-yl)ethanone
PubChem CID18740800
Molecular FormulaC13H23NO
Molecular Weight209.33 g/mol
Exact Mass209.18
IUPAC Name1-(1-methyl-2,3,3a,4,5,6,7,8,9,9a-decahydrocycloocta[b]pyrrol-2-yl)ethanone
SMILESCC(=O)C1CC2CCCCCCC2N1C
InChIInChI=1S/C13H23NO/c1-10(15)13-9-11-7-5-3-4-6-8-12(11)14(13)2/h11-13H,3-9H2,1-2H3
InChIKeyDELRJAYMXXTTKM-UHFFFAOYSA-N
XLogP2.62
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.33
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(1-methyl-2,3,3a,4,5,6,7,8,9,9a-decahydrocycloocta[b]pyrrol-2-yl)ethanone?
The IUPAC name of 1-(1-methyl-2,3,3a,4,5,6,7,8,9,9a-decahydrocycloocta[b]pyrrol-2-yl)ethanone (CID 18740800) is 1-(1-methyl-2,3,3a,4,5,6,7,8,9,9a-decahydrocycloocta[b]pyrrol-2-yl)ethanone.
What is the SMILES notation for 1-(1-methyl-2,3,3a,4,5,6,7,8,9,9a-decahydrocycloocta[b]pyrrol-2-yl)ethanone?
The canonical SMILES for 1-(1-methyl-2,3,3a,4,5,6,7,8,9,9a-decahydrocycloocta[b]pyrrol-2-yl)ethanone is CC(=O)C1CC2CCCCCCC2N1C.
What is the InChIKey of 1-(1-methyl-2,3,3a,4,5,6,7,8,9,9a-decahydrocycloocta[b]pyrrol-2-yl)ethanone?
The InChIKey is DELRJAYMXXTTKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO/c1-10(15)13-9-11-7-5-3-4-6-8-12(11)14(13)2/h11-13H,3-9H2,1-2H3.
What are the key properties of 1-(1-methyl-2,3,3a,4,5,6,7,8,9,9a-decahydrocycloocta[b]pyrrol-2-yl)ethanone?
1-(1-methyl-2,3,3a,4,5,6,7,8,9,9a-decahydrocycloocta[b]pyrrol-2-yl)ethanone has a molecular weight of 209.33 g/mol, XLogP of 2.62, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methyl-2,3,3a,4,5,6,7,8,9,9a-decahydrocycloocta[b]pyrrol-2-yl)ethanone is sourced from PubChem (CID 18740800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).