butyl 3-[4-(hydroxymethyl)piperidin-1-yl]propanoate

C13H25NO3 — CID 110891559

IUPACbutyl 3-[4-(hydroxymethyl)piperidin-1-yl]propanoate
SMILESCCCCOC(=O)CCN1CCC(CO)CC1
InChIInChI=1S/C13H25NO3/c1-2-3-10-17-13(16)6-9-14-7-4-12(11-15)5-8-14/h12,15H,2-11H2,1H3
InChIKeyMSXJAZRZSBYIRY-UHFFFAOYSA-N
MW243.35 g/mol
LogP1.42
Rot. Bonds7

About butyl 3-[4-(hydroxymethyl)piperidin-1-yl]propanoate

butyl 3-[4-(hydroxymethyl)piperidin-1-yl]propanoate (PubChem CID 110891559) has the molecular formula C13H25NO3 and a molecular weight of 243.35 g/mol. Its IUPAC name is butyl 3-[4-(hydroxymethyl)piperidin-1-yl]propanoate.

Molecular Properties

Compound Namebutyl 3-[4-(hydroxymethyl)piperidin-1-yl]propanoate
PubChem CID110891559
Molecular FormulaC13H25NO3
Molecular Weight243.35 g/mol
Exact Mass243.18
IUPAC Namebutyl 3-[4-(hydroxymethyl)piperidin-1-yl]propanoate
SMILESCCCCOC(=O)CCN1CCC(CO)CC1
InChIInChI=1S/C13H25NO3/c1-2-3-10-17-13(16)6-9-14-7-4-12(11-15)5-8-14/h12,15H,2-11H2,1H3
InChIKeyMSXJAZRZSBYIRY-UHFFFAOYSA-N
XLogP1.42
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-[4-(hydroxymethyl)piperidin-1-yl]propanoate
CID 43365504
butyl 3-(aziridin-1-yl)propanoate;methane
CID 160985577
hexyl 3-[4-[3-[1-[3-(5,5-dimethylhexoxy)-3-oxopropyl]piperidin-4-yl]propyl]piperidin-1-yl]propanoate;methanamine
CID 143945098
dodecyl 3-piperidin-1-ylpropanoate
CID 91554899
2-[2-[2-[2-[3-[4-[3-(1-methylpiperidin-4-yl)propyl]piperidin-1-yl]propanoyloxy]ethoxy]ethoxy]ethoxy]ethyl butanoate
CID 176880500
3,3-dimethylpentyl 3-[4-[3-[1-[3-(3,3-dimethylpentoxy)-3-oxopropyl]piperidin-4-yl]propyl]piperidin-1-yl]propanoate
CID 123904684
3-hydroxypropyl 3-(aziridin-1-yl)propanoate
CID 20582016
tetradecyl 3-morpholin-4-ylpropanoate
CID 59204007
butyl 9-piperazin-1-ylnonanoate
CID 155795088
butyl 3-(2-methylaziridin-1-yl)propanoate
CID 59135534
2-[2-[2-[2-[2-[2-[2-[2-[2-(2-octadecoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 3-(4-methylpiperazin-1-yl)propanoate
CID 90259776
2-[2-(2-propanoyloxyethoxy)propan-2-yloxy]ethyl 3-[4-[3-(1-ethylpiperidin-4-yl)propyl]piperidin-1-yl]propanoate
CID 66800465

Frequently Asked Questions

What is the IUPAC name of butyl 3-[4-(hydroxymethyl)piperidin-1-yl]propanoate?
The IUPAC name of butyl 3-[4-(hydroxymethyl)piperidin-1-yl]propanoate (CID 110891559) is butyl 3-[4-(hydroxymethyl)piperidin-1-yl]propanoate.
What is the SMILES notation for butyl 3-[4-(hydroxymethyl)piperidin-1-yl]propanoate?
The canonical SMILES for butyl 3-[4-(hydroxymethyl)piperidin-1-yl]propanoate is CCCCOC(=O)CCN1CCC(CO)CC1.
What is the InChIKey of butyl 3-[4-(hydroxymethyl)piperidin-1-yl]propanoate?
The InChIKey is MSXJAZRZSBYIRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO3/c1-2-3-10-17-13(16)6-9-14-7-4-12(11-15)5-8-14/h12,15H,2-11H2,1H3.
What are the key properties of butyl 3-[4-(hydroxymethyl)piperidin-1-yl]propanoate?
butyl 3-[4-(hydroxymethyl)piperidin-1-yl]propanoate has a molecular weight of 243.35 g/mol, XLogP of 1.42, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 3-[4-(hydroxymethyl)piperidin-1-yl]propanoate is sourced from PubChem (CID 110891559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).