1-[(3aS)-3a-(hydroxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]ethanone

C10H17NO2 — CID 172577629

IUPAC1-[(3aS)-3a-(hydroxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]ethanone
SMILESCC(=O)N1CC2CCC[C@@]2(CO)C1
InChIInChI=1S/C10H17NO2/c1-8(13)11-5-9-3-2-4-10(9,6-11)7-12/h9,12H,2-7H2,1H3/t9?,10-/m0/s1
InChIKeyZAMMMIGGHUPDNU-AXDSSHIGSA-N
MW183.25 g/mol
LogP0.63
Rot. Bonds1

About 1-[(3aS)-3a-(hydroxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]ethanone

1-[(3aS)-3a-(hydroxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]ethanone (PubChem CID 172577629) has the molecular formula C10H17NO2 and a molecular weight of 183.25 g/mol. Its IUPAC name is 1-[(3aS)-3a-(hydroxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]ethanone.

Molecular Properties

Compound Name1-[(3aS)-3a-(hydroxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]ethanone
PubChem CID172577629
Molecular FormulaC10H17NO2
Molecular Weight183.25 g/mol
Exact Mass183.13
IUPAC Name1-[(3aS)-3a-(hydroxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]ethanone
SMILESCC(=O)N1CC2CCC[C@@]2(CO)C1
InChIInChI=1S/C10H17NO2/c1-8(13)11-5-9-3-2-4-10(9,6-11)7-12/h9,12H,2-7H2,1H3/t9?,10-/m0/s1
InChIKeyZAMMMIGGHUPDNU-AXDSSHIGSA-N
XLogP0.63
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.25
LogP ≤ 50.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(3aS)-3a-(hydroxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]ethanone?
The IUPAC name of 1-[(3aS)-3a-(hydroxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]ethanone (CID 172577629) is 1-[(3aS)-3a-(hydroxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]ethanone.
What is the SMILES notation for 1-[(3aS)-3a-(hydroxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]ethanone?
The canonical SMILES for 1-[(3aS)-3a-(hydroxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]ethanone is CC(=O)N1CC2CCC[C@@]2(CO)C1.
What is the InChIKey of 1-[(3aS)-3a-(hydroxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]ethanone?
The InChIKey is ZAMMMIGGHUPDNU-AXDSSHIGSA-N. The full InChI is InChI=1S/C10H17NO2/c1-8(13)11-5-9-3-2-4-10(9,6-11)7-12/h9,12H,2-7H2,1H3/t9?,10-/m0/s1.
What are the key properties of 1-[(3aS)-3a-(hydroxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]ethanone?
1-[(3aS)-3a-(hydroxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]ethanone has a molecular weight of 183.25 g/mol, XLogP of 0.63, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aS)-3a-(hydroxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]ethanone is sourced from PubChem (CID 172577629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).