1-(2-ethyl-2,3-dihydropyrrol-1-yl)-2-(3-hydroxy-1-adamantyl)ethane-1,2-dione

C18H25NO3 — CID 121286773

IUPAC1-(2-ethyl-2,3-dihydropyrrol-1-yl)-2-(3-hydroxy-1-adamantyl)ethane-1,2-dione
SMILESCCC1CC=CN1C(=O)C(=O)C12CC3CC(CC(O)(C3)C1)C2
InChIInChI=1S/C18H25NO3/c1-2-14-4-3-5-19(14)16(21)15(20)17-7-12-6-13(8-17)10-18(22,9-12)11-17/h3,5,12-14,22H,2,4,6-11H2,1H3
InChIKeyPPKJWYDNDVHUBD-UHFFFAOYSA-N
MW303.40 g/mol
LogP2.41
Rot. Bonds3

About 1-(2-ethyl-2,3-dihydropyrrol-1-yl)-2-(3-hydroxy-1-adamantyl)ethane-1,2-dione

1-(2-ethyl-2,3-dihydropyrrol-1-yl)-2-(3-hydroxy-1-adamantyl)ethane-1,2-dione (PubChem CID 121286773) has the molecular formula C18H25NO3 and a molecular weight of 303.40 g/mol. Its IUPAC name is 1-(2-ethyl-2,3-dihydropyrrol-1-yl)-2-(3-hydroxy-1-adamantyl)ethane-1,2-dione.

Molecular Properties

Compound Name1-(2-ethyl-2,3-dihydropyrrol-1-yl)-2-(3-hydroxy-1-adamantyl)ethane-1,2-dione
PubChem CID121286773
Molecular FormulaC18H25NO3
Molecular Weight303.40 g/mol
Exact Mass303.18
IUPAC Name1-(2-ethyl-2,3-dihydropyrrol-1-yl)-2-(3-hydroxy-1-adamantyl)ethane-1,2-dione
SMILESCCC1CC=CN1C(=O)C(=O)C12CC3CC(CC(O)(C3)C1)C2
InChIInChI=1S/C18H25NO3/c1-2-14-4-3-5-19(14)16(21)15(20)17-7-12-6-13(8-17)10-18(22,9-12)11-17/h3,5,12-14,22H,2,4,6-11H2,1H3
InChIKeyPPKJWYDNDVHUBD-UHFFFAOYSA-N
XLogP2.41
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.40
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-ethyl-2,3-dihydropyrrol-1-yl)-2-(3-hydroxy-1-adamantyl)ethane-1,2-dione?
The IUPAC name of 1-(2-ethyl-2,3-dihydropyrrol-1-yl)-2-(3-hydroxy-1-adamantyl)ethane-1,2-dione (CID 121286773) is 1-(2-ethyl-2,3-dihydropyrrol-1-yl)-2-(3-hydroxy-1-adamantyl)ethane-1,2-dione.
What is the SMILES notation for 1-(2-ethyl-2,3-dihydropyrrol-1-yl)-2-(3-hydroxy-1-adamantyl)ethane-1,2-dione?
The canonical SMILES for 1-(2-ethyl-2,3-dihydropyrrol-1-yl)-2-(3-hydroxy-1-adamantyl)ethane-1,2-dione is CCC1CC=CN1C(=O)C(=O)C12CC3CC(CC(O)(C3)C1)C2.
What is the InChIKey of 1-(2-ethyl-2,3-dihydropyrrol-1-yl)-2-(3-hydroxy-1-adamantyl)ethane-1,2-dione?
The InChIKey is PPKJWYDNDVHUBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO3/c1-2-14-4-3-5-19(14)16(21)15(20)17-7-12-6-13(8-17)10-18(22,9-12)11-17/h3,5,12-14,22H,2,4,6-11H2,1H3.
What are the key properties of 1-(2-ethyl-2,3-dihydropyrrol-1-yl)-2-(3-hydroxy-1-adamantyl)ethane-1,2-dione?
1-(2-ethyl-2,3-dihydropyrrol-1-yl)-2-(3-hydroxy-1-adamantyl)ethane-1,2-dione has a molecular weight of 303.40 g/mol, XLogP of 2.41, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethyl-2,3-dihydropyrrol-1-yl)-2-(3-hydroxy-1-adamantyl)ethane-1,2-dione is sourced from PubChem (CID 121286773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).