(1-bromo-11-piperidin-1-ylundecan-2-yl) acetate

C18H34BrNO2 — CID 23295939

IUPAC(1-bromo-11-piperidin-1-ylundecan-2-yl) acetate
SMILESCC(=O)OC(CBr)CCCCCCCCCN1CCCCC1
InChIInChI=1S/C18H34BrNO2/c1-17(21)22-18(16-19)12-8-5-3-2-4-6-9-13-20-14-10-7-11-15-20/h18H,2-16H2,1H3
InChIKeyMEGZMENFJLMWHM-UHFFFAOYSA-N
MW376.38 g/mol
LogP4.92
Rot. Bonds12

About (1-bromo-11-piperidin-1-ylundecan-2-yl) acetate

(1-bromo-11-piperidin-1-ylundecan-2-yl) acetate (PubChem CID 23295939) has the molecular formula C18H34BrNO2 and a molecular weight of 376.38 g/mol. Its IUPAC name is (1-bromo-11-piperidin-1-ylundecan-2-yl) acetate.

Molecular Properties

Compound Name(1-bromo-11-piperidin-1-ylundecan-2-yl) acetate
PubChem CID23295939
Molecular FormulaC18H34BrNO2
Molecular Weight376.38 g/mol
Exact Mass375.18
IUPAC Name(1-bromo-11-piperidin-1-ylundecan-2-yl) acetate
SMILESCC(=O)OC(CBr)CCCCCCCCCN1CCCCC1
InChIInChI=1S/C18H34BrNO2/c1-17(21)22-18(16-19)12-8-5-3-2-4-6-9-13-20-14-10-7-11-15-20/h18H,2-16H2,1H3
InChIKeyMEGZMENFJLMWHM-UHFFFAOYSA-N
XLogP4.92
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.38
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-bromopentan-2-yl acetate
CID 14264119
[(3R)-1-hydroxypentadecan-3-yl] 3-piperidin-1-ylpropyl carbonate
CID 125470450
6,26-dipentylhentriacontan-16-yl 4-pyrrolidin-1-ylbutanoate
CID 144641665
acetic acid;1-nonylpiperidine
CID 175874764
[(3R)-3-acetyloxy-4-bromobutyl] acetate
CID 87749415
4-(4-pyrrolidin-1-ylbutanoyloxy)dodecanoic acid
CID 167542214
[1-bromo-8-(3,7-dimethyl-2,6-dioxo-8H-purin-9-yl)octan-2-yl] acetate
CID 67695858
1-(6-piperidin-1-ylhexyl)piperidine bromide
CID 53351438
[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl] 5-piperidin-1-ylpentanoate
CID 172949810
ethane;1-nonylpiperidine
CID 177011009
ethane;1-(8-methoxyoctyl)piperidine
CID 142390794
acetic acid;1-dodecylpyrrolidine
CID 175583827

Frequently Asked Questions

What is the IUPAC name of (1-bromo-11-piperidin-1-ylundecan-2-yl) acetate?
The IUPAC name of (1-bromo-11-piperidin-1-ylundecan-2-yl) acetate (CID 23295939) is (1-bromo-11-piperidin-1-ylundecan-2-yl) acetate.
What is the SMILES notation for (1-bromo-11-piperidin-1-ylundecan-2-yl) acetate?
The canonical SMILES for (1-bromo-11-piperidin-1-ylundecan-2-yl) acetate is CC(=O)OC(CBr)CCCCCCCCCN1CCCCC1.
What is the InChIKey of (1-bromo-11-piperidin-1-ylundecan-2-yl) acetate?
The InChIKey is MEGZMENFJLMWHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34BrNO2/c1-17(21)22-18(16-19)12-8-5-3-2-4-6-9-13-20-14-10-7-11-15-20/h18H,2-16H2,1H3.
What are the key properties of (1-bromo-11-piperidin-1-ylundecan-2-yl) acetate?
(1-bromo-11-piperidin-1-ylundecan-2-yl) acetate has a molecular weight of 376.38 g/mol, XLogP of 4.92, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-bromo-11-piperidin-1-ylundecan-2-yl) acetate is sourced from PubChem (CID 23295939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).