1-[(1-hydroxycycloheptyl)methyl]-3-methyl-3-propan-2-ylpyrrolidine-2,5-dione

C16H27NO3 — CID 65122171

IUPAC1-[(1-hydroxycycloheptyl)methyl]-3-methyl-3-propan-2-ylpyrrolidine-2,5-dione
SMILESCC(C)C1(C)CC(=O)N(CC2(O)CCCCCC2)C1=O
InChIInChI=1S/C16H27NO3/c1-12(2)15(3)10-13(18)17(14(15)19)11-16(20)8-6-4-5-7-9-16/h12,20H,4-11H2,1-3H3
InChIKeyCVNGOQDCBVBYPU-UHFFFAOYSA-N
MW281.40 g/mol
LogP2.49
Rot. Bonds3

About 1-[(1-hydroxycycloheptyl)methyl]-3-methyl-3-propan-2-ylpyrrolidine-2,5-dione

1-[(1-hydroxycycloheptyl)methyl]-3-methyl-3-propan-2-ylpyrrolidine-2,5-dione (PubChem CID 65122171) has the molecular formula C16H27NO3 and a molecular weight of 281.40 g/mol. Its IUPAC name is 1-[(1-hydroxycycloheptyl)methyl]-3-methyl-3-propan-2-ylpyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-[(1-hydroxycycloheptyl)methyl]-3-methyl-3-propan-2-ylpyrrolidine-2,5-dione
PubChem CID65122171
Molecular FormulaC16H27NO3
Molecular Weight281.40 g/mol
Exact Mass281.20
IUPAC Name1-[(1-hydroxycycloheptyl)methyl]-3-methyl-3-propan-2-ylpyrrolidine-2,5-dione
SMILESCC(C)C1(C)CC(=O)N(CC2(O)CCCCCC2)C1=O
InChIInChI=1S/C16H27NO3/c1-12(2)15(3)10-13(18)17(14(15)19)11-16(20)8-6-4-5-7-9-16/h12,20H,4-11H2,1-3H3
InChIKeyCVNGOQDCBVBYPU-UHFFFAOYSA-N
XLogP2.49
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.40
LogP ≤ 52.49
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-[(1-hydroxycycloheptyl)methyl]-3-methyl-3-propan-2-ylpyrrolidine-2,5-dione?
The IUPAC name of 1-[(1-hydroxycycloheptyl)methyl]-3-methyl-3-propan-2-ylpyrrolidine-2,5-dione (CID 65122171) is 1-[(1-hydroxycycloheptyl)methyl]-3-methyl-3-propan-2-ylpyrrolidine-2,5-dione.
What is the SMILES notation for 1-[(1-hydroxycycloheptyl)methyl]-3-methyl-3-propan-2-ylpyrrolidine-2,5-dione?
The canonical SMILES for 1-[(1-hydroxycycloheptyl)methyl]-3-methyl-3-propan-2-ylpyrrolidine-2,5-dione is CC(C)C1(C)CC(=O)N(CC2(O)CCCCCC2)C1=O.
What is the InChIKey of 1-[(1-hydroxycycloheptyl)methyl]-3-methyl-3-propan-2-ylpyrrolidine-2,5-dione?
The InChIKey is CVNGOQDCBVBYPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO3/c1-12(2)15(3)10-13(18)17(14(15)19)11-16(20)8-6-4-5-7-9-16/h12,20H,4-11H2,1-3H3.
What are the key properties of 1-[(1-hydroxycycloheptyl)methyl]-3-methyl-3-propan-2-ylpyrrolidine-2,5-dione?
1-[(1-hydroxycycloheptyl)methyl]-3-methyl-3-propan-2-ylpyrrolidine-2,5-dione has a molecular weight of 281.40 g/mol, XLogP of 2.49, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-hydroxycycloheptyl)methyl]-3-methyl-3-propan-2-ylpyrrolidine-2,5-dione is sourced from PubChem (CID 65122171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).