ethane;methane;1-(3-methylphenyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-2-one

C17H27NO — CID 171522896

IUPACethane;methane;1-(3-methylphenyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-2-one
SMILESC.CC.Cc1cccc(N2C(=O)CC3CCCC32)c1
InChIInChI=1S/C14H17NO.C2H6.CH4/c1-10-4-2-6-12(8-10)15-13-7-3-5-11(13)9-14(15)16;1-2;/h2,4,6,8,11,13H,3,5,7,9H2,1H3;1-2H3;1H4
InChIKeyDXFKFIIAICOQEG-UHFFFAOYSA-N
MW261.41 g/mol
LogP4.56
Rot. Bonds1

About ethane;methane;1-(3-methylphenyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-2-one

ethane;methane;1-(3-methylphenyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-2-one (PubChem CID 171522896) has the molecular formula C17H27NO and a molecular weight of 261.41 g/mol. Its IUPAC name is ethane;methane;1-(3-methylphenyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-2-one.

Molecular Properties

Compound Nameethane;methane;1-(3-methylphenyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-2-one
PubChem CID171522896
Molecular FormulaC17H27NO
Molecular Weight261.41 g/mol
Exact Mass261.21
IUPAC Nameethane;methane;1-(3-methylphenyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-2-one
SMILESC.CC.Cc1cccc(N2C(=O)CC3CCCC32)c1
InChIInChI=1S/C14H17NO.C2H6.CH4/c1-10-4-2-6-12(8-10)15-13-7-3-5-11(13)9-14(15)16;1-2;/h2,4,6,8,11,13H,3,5,7,9H2,1H3;1-2H3;1H4
InChIKeyDXFKFIIAICOQEG-UHFFFAOYSA-N
XLogP4.56
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.41
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of ethane;methane;1-(3-methylphenyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-2-one?
The IUPAC name of ethane;methane;1-(3-methylphenyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-2-one (CID 171522896) is ethane;methane;1-(3-methylphenyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-2-one.
What is the SMILES notation for ethane;methane;1-(3-methylphenyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-2-one?
The canonical SMILES for ethane;methane;1-(3-methylphenyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-2-one is C.CC.Cc1cccc(N2C(=O)CC3CCCC32)c1.
What is the InChIKey of ethane;methane;1-(3-methylphenyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-2-one?
The InChIKey is DXFKFIIAICOQEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO.C2H6.CH4/c1-10-4-2-6-12(8-10)15-13-7-3-5-11(13)9-14(15)16;1-2;/h2,4,6,8,11,13H,3,5,7,9H2,1H3;1-2H3;1H4.
What are the key properties of ethane;methane;1-(3-methylphenyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-2-one?
ethane;methane;1-(3-methylphenyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-2-one has a molecular weight of 261.41 g/mol, XLogP of 4.56, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methane;1-(3-methylphenyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-2-one is sourced from PubChem (CID 171522896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).