1-[(3-hydroxycyclohexyl)methyl]-3,4-dimethylpyrrolidine-2,5-dione

C13H21NO3 — CID 106131507

IUPAC1-[(3-hydroxycyclohexyl)methyl]-3,4-dimethylpyrrolidine-2,5-dione
SMILESCC1C(=O)N(CC2CCCC(O)C2)C(=O)C1C
InChIInChI=1S/C13H21NO3/c1-8-9(2)13(17)14(12(8)16)7-10-4-3-5-11(15)6-10/h8-11,15H,3-7H2,1-2H3
InChIKeyRQTVNYUZNKGSJD-UHFFFAOYSA-N
MW239.31 g/mol
LogP1.18
Rot. Bonds2

About 1-[(3-hydroxycyclohexyl)methyl]-3,4-dimethylpyrrolidine-2,5-dione

1-[(3-hydroxycyclohexyl)methyl]-3,4-dimethylpyrrolidine-2,5-dione (PubChem CID 106131507) has the molecular formula C13H21NO3 and a molecular weight of 239.31 g/mol. Its IUPAC name is 1-[(3-hydroxycyclohexyl)methyl]-3,4-dimethylpyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-[(3-hydroxycyclohexyl)methyl]-3,4-dimethylpyrrolidine-2,5-dione
PubChem CID106131507
Molecular FormulaC13H21NO3
Molecular Weight239.31 g/mol
Exact Mass239.15
IUPAC Name1-[(3-hydroxycyclohexyl)methyl]-3,4-dimethylpyrrolidine-2,5-dione
SMILESCC1C(=O)N(CC2CCCC(O)C2)C(=O)C1C
InChIInChI=1S/C13H21NO3/c1-8-9(2)13(17)14(12(8)16)7-10-4-3-5-11(15)6-10/h8-11,15H,3-7H2,1-2H3
InChIKeyRQTVNYUZNKGSJD-UHFFFAOYSA-N
XLogP1.18
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.31
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-hydroxycyclohexyl)methyl]-3,4-dimethylpyrrolidine-2,5-dione?
The IUPAC name of 1-[(3-hydroxycyclohexyl)methyl]-3,4-dimethylpyrrolidine-2,5-dione (CID 106131507) is 1-[(3-hydroxycyclohexyl)methyl]-3,4-dimethylpyrrolidine-2,5-dione.
What is the SMILES notation for 1-[(3-hydroxycyclohexyl)methyl]-3,4-dimethylpyrrolidine-2,5-dione?
The canonical SMILES for 1-[(3-hydroxycyclohexyl)methyl]-3,4-dimethylpyrrolidine-2,5-dione is CC1C(=O)N(CC2CCCC(O)C2)C(=O)C1C.
What is the InChIKey of 1-[(3-hydroxycyclohexyl)methyl]-3,4-dimethylpyrrolidine-2,5-dione?
The InChIKey is RQTVNYUZNKGSJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO3/c1-8-9(2)13(17)14(12(8)16)7-10-4-3-5-11(15)6-10/h8-11,15H,3-7H2,1-2H3.
What are the key properties of 1-[(3-hydroxycyclohexyl)methyl]-3,4-dimethylpyrrolidine-2,5-dione?
1-[(3-hydroxycyclohexyl)methyl]-3,4-dimethylpyrrolidine-2,5-dione has a molecular weight of 239.31 g/mol, XLogP of 1.18, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-hydroxycyclohexyl)methyl]-3,4-dimethylpyrrolidine-2,5-dione is sourced from PubChem (CID 106131507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).