1-(azepan-1-yl)-2-(3-hydroxy-3-methylpyrrolidin-1-yl)propan-1-one

C14H26N2O2 — CID 113249921

IUPAC1-(azepan-1-yl)-2-(3-hydroxy-3-methylpyrrolidin-1-yl)propan-1-one
SMILESCC(C(=O)N1CCCCCC1)N1CCC(C)(O)C1
InChIInChI=1S/C14H26N2O2/c1-12(16-10-7-14(2,18)11-16)13(17)15-8-5-3-4-6-9-15/h12,18H,3-11H2,1-2H3
InChIKeyOLHALTTXUIPYJE-UHFFFAOYSA-N
MW254.37 g/mol
LogP1.23
Rot. Bonds2

About 1-(azepan-1-yl)-2-(3-hydroxy-3-methylpyrrolidin-1-yl)propan-1-one

1-(azepan-1-yl)-2-(3-hydroxy-3-methylpyrrolidin-1-yl)propan-1-one (PubChem CID 113249921) has the molecular formula C14H26N2O2 and a molecular weight of 254.37 g/mol. Its IUPAC name is 1-(azepan-1-yl)-2-(3-hydroxy-3-methylpyrrolidin-1-yl)propan-1-one.

Molecular Properties

Compound Name1-(azepan-1-yl)-2-(3-hydroxy-3-methylpyrrolidin-1-yl)propan-1-one
PubChem CID113249921
Molecular FormulaC14H26N2O2
Molecular Weight254.37 g/mol
Exact Mass254.20
IUPAC Name1-(azepan-1-yl)-2-(3-hydroxy-3-methylpyrrolidin-1-yl)propan-1-one
SMILESCC(C(=O)N1CCCCCC1)N1CCC(C)(O)C1
InChIInChI=1S/C14H26N2O2/c1-12(16-10-7-14(2,18)11-16)13(17)15-8-5-3-4-6-9-15/h12,18H,3-11H2,1-2H3
InChIKeyOLHALTTXUIPYJE-UHFFFAOYSA-N
XLogP1.23
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.37
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-methyl-1-(1-oxo-1-piperidin-1-ylpropan-2-yl)pyrrolidine-3-carboxylic acid
CID 63147851
3-methyl-1-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)pyrrolidine-3-carboxylic acid
CID 63148161
(2R)-1-(azepan-1-yl)-2-(4,4-dimethylazepan-1-yl)propan-1-one
CID 99811252
3-amino-1-(1-oxo-1-piperidin-1-ylpropan-2-yl)pyrrolidine-3-carboxylic acid
CID 107325006
3-amino-1-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)pyrrolidine-3-carboxylic acid
CID 107324760
4-methyl-1-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)piperidine-4-carbothioamide
CID 107161623
(3-hydroxy-3-methylpyrrolidin-1-yl)-piperidin-1-ylmethanone
CID 103727843
2-(2,8-diazaspiro[5.5]undecan-2-yl)-1-piperidin-1-ylpropan-1-one
CID 102850231
(2R)-2-(4-piperidin-1-ylpiperidin-1-yl)-1-pyrrolidin-1-ylpropan-1-one
CID 1439732
2-(2-azaspiro[4.5]decan-2-yl)-1-(4-methylpiperidin-1-yl)propan-1-one
CID 102558215
1-(1-oxo-1-piperidin-1-ylpropan-2-yl)piperidin-4-one
CID 43083770
1-(azepan-1-yl)-2-(4-hydroxypiperidin-1-yl)propan-1-one
CID 60676901

Frequently Asked Questions

What is the IUPAC name of 1-(azepan-1-yl)-2-(3-hydroxy-3-methylpyrrolidin-1-yl)propan-1-one?
The IUPAC name of 1-(azepan-1-yl)-2-(3-hydroxy-3-methylpyrrolidin-1-yl)propan-1-one (CID 113249921) is 1-(azepan-1-yl)-2-(3-hydroxy-3-methylpyrrolidin-1-yl)propan-1-one.
What is the SMILES notation for 1-(azepan-1-yl)-2-(3-hydroxy-3-methylpyrrolidin-1-yl)propan-1-one?
The canonical SMILES for 1-(azepan-1-yl)-2-(3-hydroxy-3-methylpyrrolidin-1-yl)propan-1-one is CC(C(=O)N1CCCCCC1)N1CCC(C)(O)C1.
What is the InChIKey of 1-(azepan-1-yl)-2-(3-hydroxy-3-methylpyrrolidin-1-yl)propan-1-one?
The InChIKey is OLHALTTXUIPYJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N2O2/c1-12(16-10-7-14(2,18)11-16)13(17)15-8-5-3-4-6-9-15/h12,18H,3-11H2,1-2H3.
What are the key properties of 1-(azepan-1-yl)-2-(3-hydroxy-3-methylpyrrolidin-1-yl)propan-1-one?
1-(azepan-1-yl)-2-(3-hydroxy-3-methylpyrrolidin-1-yl)propan-1-one has a molecular weight of 254.37 g/mol, XLogP of 1.23, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azepan-1-yl)-2-(3-hydroxy-3-methylpyrrolidin-1-yl)propan-1-one is sourced from PubChem (CID 113249921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).