butyl 2-(3-hydroxypiperidin-1-yl)propanoate

C12H23NO3 — CID 111461830

IUPACbutyl 2-(3-hydroxypiperidin-1-yl)propanoate
SMILESCCCCOC(=O)C(C)N1CCCC(O)C1
InChIInChI=1S/C12H23NO3/c1-3-4-8-16-12(15)10(2)13-7-5-6-11(14)9-13/h10-11,14H,3-9H2,1-2H3
InChIKeyTUHWAKXSJUPFGO-UHFFFAOYSA-N
MW229.32 g/mol
LogP1.17
Rot. Bonds5

About butyl 2-(3-hydroxypiperidin-1-yl)propanoate

butyl 2-(3-hydroxypiperidin-1-yl)propanoate (PubChem CID 111461830) has the molecular formula C12H23NO3 and a molecular weight of 229.32 g/mol. Its IUPAC name is butyl 2-(3-hydroxypiperidin-1-yl)propanoate.

Molecular Properties

Compound Namebutyl 2-(3-hydroxypiperidin-1-yl)propanoate
PubChem CID111461830
Molecular FormulaC12H23NO3
Molecular Weight229.32 g/mol
Exact Mass229.17
IUPAC Namebutyl 2-(3-hydroxypiperidin-1-yl)propanoate
SMILESCCCCOC(=O)C(C)N1CCCC(O)C1
InChIInChI=1S/C12H23NO3/c1-3-4-8-16-12(15)10(2)13-7-5-6-11(14)9-13/h10-11,14H,3-9H2,1-2H3
InChIKeyTUHWAKXSJUPFGO-UHFFFAOYSA-N
XLogP1.17
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.32
LogP ≤ 51.17
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

methyl 2-[(3S)-3-hydroxypiperidin-1-yl]propanoate
CID 107225880
ethyl 2-(3-methylpiperidin-1-yl)propanoate
CID 25219169
1-(azepan-1-yl)-2-(3-hydroxypiperidin-1-yl)propan-1-one
CID 60677400
methyl 2-(3-hydroxypyrrolidin-1-yl)propanoate
CID 62918498
butyl 2-methyl-3-pyrrolidin-1-ylpropanoate
CID 139756168
ethyl 2-[3-(3-ethoxy-3-oxopropyl)piperidin-1-yl]propanoate
CID 70373350
butyl 2-[2-(2-hydroxyethyl)piperidin-1-yl]propanoate
CID 111461966
2-(3-hydroxypiperidin-1-yl)-N-prop-2-ynylpropanamide
CID 60718862
2-ethylhexyl 2-pyrrolidin-1-ylpropanoate
CID 141096243
1-(1-hydroxypropan-2-yl)piperidin-3-ol
CID 77452138
ethyl 2-piperidin-1-ylpropanoate;methanamine
CID 143433031
N-(2,6-diethylphenyl)-2-(3-hydroxypiperidin-1-yl)propanamide
CID 110884119

Frequently Asked Questions

What is the IUPAC name of butyl 2-(3-hydroxypiperidin-1-yl)propanoate?
The IUPAC name of butyl 2-(3-hydroxypiperidin-1-yl)propanoate (CID 111461830) is butyl 2-(3-hydroxypiperidin-1-yl)propanoate.
What is the SMILES notation for butyl 2-(3-hydroxypiperidin-1-yl)propanoate?
The canonical SMILES for butyl 2-(3-hydroxypiperidin-1-yl)propanoate is CCCCOC(=O)C(C)N1CCCC(O)C1.
What is the InChIKey of butyl 2-(3-hydroxypiperidin-1-yl)propanoate?
The InChIKey is TUHWAKXSJUPFGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO3/c1-3-4-8-16-12(15)10(2)13-7-5-6-11(14)9-13/h10-11,14H,3-9H2,1-2H3.
What are the key properties of butyl 2-(3-hydroxypiperidin-1-yl)propanoate?
butyl 2-(3-hydroxypiperidin-1-yl)propanoate has a molecular weight of 229.32 g/mol, XLogP of 1.17, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-(3-hydroxypiperidin-1-yl)propanoate is sourced from PubChem (CID 111461830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).