2-butoxy-1-[3-(hydroxymethyl)piperidin-1-yl]ethanone

C12H23NO3 — CID 71915017

IUPAC2-butoxy-1-[3-(hydroxymethyl)piperidin-1-yl]ethanone
SMILESCCCCOCC(=O)N1CCCC(CO)C1
InChIInChI=1S/C12H23NO3/c1-2-3-7-16-10-12(15)13-6-4-5-11(8-13)9-14/h11,14H,2-10H2,1H3
InChIKeyFWLDOPSRWJPLGY-UHFFFAOYSA-N
MW229.32 g/mol
LogP1.03
Rot. Bonds6

About 2-butoxy-1-[3-(hydroxymethyl)piperidin-1-yl]ethanone

2-butoxy-1-[3-(hydroxymethyl)piperidin-1-yl]ethanone (PubChem CID 71915017) has the molecular formula C12H23NO3 and a molecular weight of 229.32 g/mol. Its IUPAC name is 2-butoxy-1-[3-(hydroxymethyl)piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-butoxy-1-[3-(hydroxymethyl)piperidin-1-yl]ethanone
PubChem CID71915017
Molecular FormulaC12H23NO3
Molecular Weight229.32 g/mol
Exact Mass229.17
IUPAC Name2-butoxy-1-[3-(hydroxymethyl)piperidin-1-yl]ethanone
SMILESCCCCOCC(=O)N1CCCC(CO)C1
InChIInChI=1S/C12H23NO3/c1-2-3-7-16-10-12(15)13-6-4-5-11(8-13)9-14/h11,14H,2-10H2,1H3
InChIKeyFWLDOPSRWJPLGY-UHFFFAOYSA-N
XLogP1.03
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.32
LogP ≤ 51.03
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

butyl (3S)-3-(hydroxymethyl)piperidine-1-carboxylate
CID 95473768
1-(2-butoxyacetyl)piperidine-3-carboxylic acid
CID 119167446
2-butoxy-1-[3-(methylamino)piperidin-1-yl]ethanone
CID 119489315
1-(3-aminopiperidin-1-yl)-2-propoxyethanone;hydrochloride
CID 119378739
1-[3-(2-bromoethyl)piperidin-1-yl]-2-ethoxyethanone
CID 80669330
2-ethoxy-1-[3-(2-hydroxyethyl)piperidin-1-yl]ethanone
CID 62372171
1-(3-ethylpyrrolidin-1-yl)-2-propoxyethanone
CID 103747275
ethyl 4-[3-(hydroxymethyl)piperidin-1-yl]-4-oxobutanoate
CID 43422393
2-(2-methoxyethoxy)-1-[3-(methylaminomethyl)piperidin-1-yl]ethanone
CID 113265212
1-[3-(2-chloroethyl)piperidin-1-yl]-2-ethoxyethanone
CID 63396138
2-ethyl-1-[3-(hydroxymethyl)piperidin-1-yl]hexan-1-one
CID 43422444
1-[3-(hydroxymethyl)pyrrolidin-1-yl]hexan-1-one
CID 62371123

Frequently Asked Questions

What is the IUPAC name of 2-butoxy-1-[3-(hydroxymethyl)piperidin-1-yl]ethanone?
The IUPAC name of 2-butoxy-1-[3-(hydroxymethyl)piperidin-1-yl]ethanone (CID 71915017) is 2-butoxy-1-[3-(hydroxymethyl)piperidin-1-yl]ethanone.
What is the SMILES notation for 2-butoxy-1-[3-(hydroxymethyl)piperidin-1-yl]ethanone?
The canonical SMILES for 2-butoxy-1-[3-(hydroxymethyl)piperidin-1-yl]ethanone is CCCCOCC(=O)N1CCCC(CO)C1.
What is the InChIKey of 2-butoxy-1-[3-(hydroxymethyl)piperidin-1-yl]ethanone?
The InChIKey is FWLDOPSRWJPLGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO3/c1-2-3-7-16-10-12(15)13-6-4-5-11(8-13)9-14/h11,14H,2-10H2,1H3.
What are the key properties of 2-butoxy-1-[3-(hydroxymethyl)piperidin-1-yl]ethanone?
2-butoxy-1-[3-(hydroxymethyl)piperidin-1-yl]ethanone has a molecular weight of 229.32 g/mol, XLogP of 1.03, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butoxy-1-[3-(hydroxymethyl)piperidin-1-yl]ethanone is sourced from PubChem (CID 71915017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).