3-[(1-hydroxycyclohexyl)methylamino]-1-methylpyrrolidin-2-one

C12H22N2O2 — CID 64688143

IUPAC3-[(1-hydroxycyclohexyl)methylamino]-1-methylpyrrolidin-2-one
SMILESCN1CCC(NCC2(O)CCCCC2)C1=O
InChIInChI=1S/C12H22N2O2/c1-14-8-5-10(11(14)15)13-9-12(16)6-3-2-4-7-12/h10,13,16H,2-9H2,1H3
InChIKeyKKVHGAHPYMOEJM-UHFFFAOYSA-N
MW226.32 g/mol
LogP0.50
Rot. Bonds3

About 3-[(1-hydroxycyclohexyl)methylamino]-1-methylpyrrolidin-2-one

3-[(1-hydroxycyclohexyl)methylamino]-1-methylpyrrolidin-2-one (PubChem CID 64688143) has the molecular formula C12H22N2O2 and a molecular weight of 226.32 g/mol. Its IUPAC name is 3-[(1-hydroxycyclohexyl)methylamino]-1-methylpyrrolidin-2-one.

Molecular Properties

Compound Name3-[(1-hydroxycyclohexyl)methylamino]-1-methylpyrrolidin-2-one
PubChem CID64688143
Molecular FormulaC12H22N2O2
Molecular Weight226.32 g/mol
Exact Mass226.17
IUPAC Name3-[(1-hydroxycyclohexyl)methylamino]-1-methylpyrrolidin-2-one
SMILESCN1CCC(NCC2(O)CCCCC2)C1=O
InChIInChI=1S/C12H22N2O2/c1-14-8-5-10(11(14)15)13-9-12(16)6-3-2-4-7-12/h10,13,16H,2-9H2,1H3
InChIKeyKKVHGAHPYMOEJM-UHFFFAOYSA-N
XLogP0.50
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 50.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(1-hydroxycyclohexyl)methylamino]-1-methylpyrrolidin-2-one?
The IUPAC name of 3-[(1-hydroxycyclohexyl)methylamino]-1-methylpyrrolidin-2-one (CID 64688143) is 3-[(1-hydroxycyclohexyl)methylamino]-1-methylpyrrolidin-2-one.
What is the SMILES notation for 3-[(1-hydroxycyclohexyl)methylamino]-1-methylpyrrolidin-2-one?
The canonical SMILES for 3-[(1-hydroxycyclohexyl)methylamino]-1-methylpyrrolidin-2-one is CN1CCC(NCC2(O)CCCCC2)C1=O.
What is the InChIKey of 3-[(1-hydroxycyclohexyl)methylamino]-1-methylpyrrolidin-2-one?
The InChIKey is KKVHGAHPYMOEJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O2/c1-14-8-5-10(11(14)15)13-9-12(16)6-3-2-4-7-12/h10,13,16H,2-9H2,1H3.
What are the key properties of 3-[(1-hydroxycyclohexyl)methylamino]-1-methylpyrrolidin-2-one?
3-[(1-hydroxycyclohexyl)methylamino]-1-methylpyrrolidin-2-one has a molecular weight of 226.32 g/mol, XLogP of 0.50, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-hydroxycyclohexyl)methylamino]-1-methylpyrrolidin-2-one is sourced from PubChem (CID 64688143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).