2-piperidin-1-ium-1-ylethyl 3-bromopropanoate

C10H19BrNO2+ — CID 162508067

IUPAC2-piperidin-1-ium-1-ylethyl 3-bromopropanoate
SMILESO=C(CCBr)OCC[NH+]1CCCCC1
InChIInChI=1S/C10H18BrNO2/c11-5-4-10(13)14-9-8-12-6-2-1-3-7-12/h1-9H2/p+1
InChIKeyUOCREAJCDDGNTR-UHFFFAOYSA-O
MW265.17 g/mol
LogP0.38
Rot. Bonds5

About 2-piperidin-1-ium-1-ylethyl 3-bromopropanoate

2-piperidin-1-ium-1-ylethyl 3-bromopropanoate (PubChem CID 162508067) has the molecular formula C10H19BrNO2+ and a molecular weight of 265.17 g/mol. Its IUPAC name is 2-piperidin-1-ium-1-ylethyl 3-bromopropanoate.

Molecular Properties

Compound Name2-piperidin-1-ium-1-ylethyl 3-bromopropanoate
PubChem CID162508067
Molecular FormulaC10H19BrNO2+
Molecular Weight265.17 g/mol
Exact Mass264.06
IUPAC Name2-piperidin-1-ium-1-ylethyl 3-bromopropanoate
SMILESO=C(CCBr)OCC[NH+]1CCCCC1
InChIInChI=1S/C10H18BrNO2/c11-5-4-10(13)14-9-8-12-6-2-1-3-7-12/h1-9H2/p+1
InChIKeyUOCREAJCDDGNTR-UHFFFAOYSA-O
XLogP0.38
TPSA30.74 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.17
LogP ≤ 50.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-thiomorpholin-4-ium-4-ylethyl 3-bromopropanoate
CID 162509353
2-piperazin-1-ium-1-ylethyl 3-iodopropanoate
CID 162508293
2-morpholin-4-ium-4-ylethyl 3-sulfanylpropanoate
CID 168757856
[(1R,9aR)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methyl 3-bromopropanoate
CID 11873346
ethyl 3-(azetidin-1-ium-1-yl)propanoate
CID 40784863
bis(3-bromopropyl) hexanedioate
CID 11188379
tridecyl 3-bromopropanoate
CID 164886492
2-(1,1-dioxo-1,4-thiazinan-4-ium-4-yl)ethyl 2-iodoacetate
CID 162508088
bis(4-bromobutyl) butanedioate
CID 90257094
2-bromoethyl 3-aminopropanoate
CID 15703163
2-(7-bromoheptanoyloxy)ethyl 7-bromoheptanoate
CID 176764920
3-piperidin-1-ium-1-yl-1-(4-propoxyphenyl)propan-1-one
CID 3609295

Frequently Asked Questions

What is the IUPAC name of 2-piperidin-1-ium-1-ylethyl 3-bromopropanoate?
The IUPAC name of 2-piperidin-1-ium-1-ylethyl 3-bromopropanoate (CID 162508067) is 2-piperidin-1-ium-1-ylethyl 3-bromopropanoate.
What is the SMILES notation for 2-piperidin-1-ium-1-ylethyl 3-bromopropanoate?
The canonical SMILES for 2-piperidin-1-ium-1-ylethyl 3-bromopropanoate is O=C(CCBr)OCC[NH+]1CCCCC1.
What is the InChIKey of 2-piperidin-1-ium-1-ylethyl 3-bromopropanoate?
The InChIKey is UOCREAJCDDGNTR-UHFFFAOYSA-O. The full InChI is InChI=1S/C10H18BrNO2/c11-5-4-10(13)14-9-8-12-6-2-1-3-7-12/h1-9H2/p+1.
What are the key properties of 2-piperidin-1-ium-1-ylethyl 3-bromopropanoate?
2-piperidin-1-ium-1-ylethyl 3-bromopropanoate has a molecular weight of 265.17 g/mol, XLogP of 0.38, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-piperidin-1-ium-1-ylethyl 3-bromopropanoate is sourced from PubChem (CID 162508067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).