1-[4-hydroxy-2-(hydroxymethyl)-3-methyl-5-(2-methylpropyl)pyrrolidin-1-yl]ethanone

C12H23NO3 — CID 123608172

IUPAC1-[4-hydroxy-2-(hydroxymethyl)-3-methyl-5-(2-methylpropyl)pyrrolidin-1-yl]ethanone
SMILESCC(=O)N1C(CO)C(C)C(O)C1CC(C)C
InChIInChI=1S/C12H23NO3/c1-7(2)5-10-12(16)8(3)11(6-14)13(10)9(4)15/h7-8,10-12,14,16H,5-6H2,1-4H3
InChIKeyLKBXYRDAPAKHIT-UHFFFAOYSA-N
MW229.32 g/mol
LogP0.62
Rot. Bonds3

About 1-[4-hydroxy-2-(hydroxymethyl)-3-methyl-5-(2-methylpropyl)pyrrolidin-1-yl]ethanone

1-[4-hydroxy-2-(hydroxymethyl)-3-methyl-5-(2-methylpropyl)pyrrolidin-1-yl]ethanone (PubChem CID 123608172) has the molecular formula C12H23NO3 and a molecular weight of 229.32 g/mol. Its IUPAC name is 1-[4-hydroxy-2-(hydroxymethyl)-3-methyl-5-(2-methylpropyl)pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-hydroxy-2-(hydroxymethyl)-3-methyl-5-(2-methylpropyl)pyrrolidin-1-yl]ethanone
PubChem CID123608172
Molecular FormulaC12H23NO3
Molecular Weight229.32 g/mol
Exact Mass229.17
IUPAC Name1-[4-hydroxy-2-(hydroxymethyl)-3-methyl-5-(2-methylpropyl)pyrrolidin-1-yl]ethanone
SMILESCC(=O)N1C(CO)C(C)C(O)C1CC(C)C
InChIInChI=1S/C12H23NO3/c1-7(2)5-10-12(16)8(3)11(6-14)13(10)9(4)15/h7-8,10-12,14,16H,5-6H2,1-4H3
InChIKeyLKBXYRDAPAKHIT-UHFFFAOYSA-N
XLogP0.62
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.32
LogP ≤ 50.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-hydroxy-2-(hydroxymethyl)-3-methyl-5-(2-methylpropyl)pyrrolidin-1-yl]ethanone?
The IUPAC name of 1-[4-hydroxy-2-(hydroxymethyl)-3-methyl-5-(2-methylpropyl)pyrrolidin-1-yl]ethanone (CID 123608172) is 1-[4-hydroxy-2-(hydroxymethyl)-3-methyl-5-(2-methylpropyl)pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 1-[4-hydroxy-2-(hydroxymethyl)-3-methyl-5-(2-methylpropyl)pyrrolidin-1-yl]ethanone?
The canonical SMILES for 1-[4-hydroxy-2-(hydroxymethyl)-3-methyl-5-(2-methylpropyl)pyrrolidin-1-yl]ethanone is CC(=O)N1C(CO)C(C)C(O)C1CC(C)C.
What is the InChIKey of 1-[4-hydroxy-2-(hydroxymethyl)-3-methyl-5-(2-methylpropyl)pyrrolidin-1-yl]ethanone?
The InChIKey is LKBXYRDAPAKHIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO3/c1-7(2)5-10-12(16)8(3)11(6-14)13(10)9(4)15/h7-8,10-12,14,16H,5-6H2,1-4H3.
What are the key properties of 1-[4-hydroxy-2-(hydroxymethyl)-3-methyl-5-(2-methylpropyl)pyrrolidin-1-yl]ethanone?
1-[4-hydroxy-2-(hydroxymethyl)-3-methyl-5-(2-methylpropyl)pyrrolidin-1-yl]ethanone has a molecular weight of 229.32 g/mol, XLogP of 0.62, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-hydroxy-2-(hydroxymethyl)-3-methyl-5-(2-methylpropyl)pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 123608172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).