1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]-4-methoxybutan-1-one

C11H21NO3 — CID 115775093

IUPAC1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]-4-methoxybutan-1-one
SMILESCOCCCC(=O)N1CCC(CCO)C1
InChIInChI=1S/C11H21NO3/c1-15-8-2-3-11(14)12-6-4-10(9-12)5-7-13/h10,13H,2-9H2,1H3
InChIKeyMSFATAKQBZXKCY-UHFFFAOYSA-N
MW215.29 g/mol
LogP0.64
Rot. Bonds6

About 1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]-4-methoxybutan-1-one

1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]-4-methoxybutan-1-one (PubChem CID 115775093) has the molecular formula C11H21NO3 and a molecular weight of 215.29 g/mol. Its IUPAC name is 1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]-4-methoxybutan-1-one.

Molecular Properties

Compound Name1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]-4-methoxybutan-1-one
PubChem CID115775093
Molecular FormulaC11H21NO3
Molecular Weight215.29 g/mol
Exact Mass215.15
IUPAC Name1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]-4-methoxybutan-1-one
SMILESCOCCCC(=O)N1CCC(CCO)C1
InChIInChI=1S/C11H21NO3/c1-15-8-2-3-11(14)12-6-4-10(9-12)5-7-13/h10,13H,2-9H2,1H3
InChIKeyMSFATAKQBZXKCY-UHFFFAOYSA-N
XLogP0.64
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.29
LogP ≤ 50.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-amino-1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]-5-methoxypentan-1-one
CID 114797556
1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]-4-(2-methylphenoxy)butan-1-one
CID 115746401
1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]-2-[(2-methylpropan-2-yl)oxy]ethanone
CID 115968617
1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]-3-(methylamino)propan-1-one
CID 114797505
4-amino-1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]pentan-1-one
CID 114797469
1-[4-(2-methoxyethyl)piperidin-1-yl]pentan-1-one
CID 90437878
1-[3-(2-hydroxyethyl)piperidin-1-yl]heptan-1-one
CID 62356771
5-bromo-1-[3-(methoxymethyl)pyrrolidin-1-yl]pentan-1-one
CID 107910170
4-amino-1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]-3-methoxybutan-1-one
CID 103156847
4-methoxy-1-[4-(morpholin-4-ylmethyl)piperidin-1-yl]butan-1-one
CID 87018945
1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]-4-thiophen-2-ylbutan-1-one
CID 113268887
7-amino-1-[3-(2-hydroxyethyl)piperidin-1-yl]heptan-1-one
CID 107216980

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]-4-methoxybutan-1-one?
The IUPAC name of 1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]-4-methoxybutan-1-one (CID 115775093) is 1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]-4-methoxybutan-1-one.
What is the SMILES notation for 1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]-4-methoxybutan-1-one?
The canonical SMILES for 1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]-4-methoxybutan-1-one is COCCCC(=O)N1CCC(CCO)C1.
What is the InChIKey of 1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]-4-methoxybutan-1-one?
The InChIKey is MSFATAKQBZXKCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO3/c1-15-8-2-3-11(14)12-6-4-10(9-12)5-7-13/h10,13H,2-9H2,1H3.
What are the key properties of 1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]-4-methoxybutan-1-one?
1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]-4-methoxybutan-1-one has a molecular weight of 215.29 g/mol, XLogP of 0.64, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]-4-methoxybutan-1-one is sourced from PubChem (CID 115775093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).