2-piperidin-1-ium-4-ylpropan-2-yl 2-bromo-2-(4-chlorophenyl)acetate

C16H22BrClNO2+ — CID 167316197

IUPAC2-piperidin-1-ium-4-ylpropan-2-yl 2-bromo-2-(4-chlorophenyl)acetate
SMILESCC(C)(OC(=O)C(Br)c1ccc(Cl)cc1)C1CC[NH2+]CC1
InChIInChI=1S/C16H21BrClNO2/c1-16(2,12-7-9-19-10-8-12)21-15(20)14(17)11-3-5-13(18)6-4-11/h3-6,12,14,19H,7-10H2,1-2H3/p+1
InChIKeyPRUIICZQRDNUQA-UHFFFAOYSA-O
MW375.71 g/mol
LogP3.07
Rot. Bonds4

About 2-piperidin-1-ium-4-ylpropan-2-yl 2-bromo-2-(4-chlorophenyl)acetate

2-piperidin-1-ium-4-ylpropan-2-yl 2-bromo-2-(4-chlorophenyl)acetate (PubChem CID 167316197) has the molecular formula C16H22BrClNO2+ and a molecular weight of 375.71 g/mol. Its IUPAC name is 2-piperidin-1-ium-4-ylpropan-2-yl 2-bromo-2-(4-chlorophenyl)acetate.

Molecular Properties

Compound Name2-piperidin-1-ium-4-ylpropan-2-yl 2-bromo-2-(4-chlorophenyl)acetate
PubChem CID167316197
Molecular FormulaC16H22BrClNO2+
Molecular Weight375.71 g/mol
Exact Mass374.05
IUPAC Name2-piperidin-1-ium-4-ylpropan-2-yl 2-bromo-2-(4-chlorophenyl)acetate
SMILESCC(C)(OC(=O)C(Br)c1ccc(Cl)cc1)C1CC[NH2+]CC1
InChIInChI=1S/C16H21BrClNO2/c1-16(2,12-7-9-19-10-8-12)21-15(20)14(17)11-3-5-13(18)6-4-11/h3-6,12,14,19H,7-10H2,1-2H3/p+1
InChIKeyPRUIICZQRDNUQA-UHFFFAOYSA-O
XLogP3.07
TPSA42.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.71
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-piperidin-1-ium-4-ylpropan-2-yl 2-bromo-2-(4-chlorophenyl)acetate?
The IUPAC name of 2-piperidin-1-ium-4-ylpropan-2-yl 2-bromo-2-(4-chlorophenyl)acetate (CID 167316197) is 2-piperidin-1-ium-4-ylpropan-2-yl 2-bromo-2-(4-chlorophenyl)acetate.
What is the SMILES notation for 2-piperidin-1-ium-4-ylpropan-2-yl 2-bromo-2-(4-chlorophenyl)acetate?
The canonical SMILES for 2-piperidin-1-ium-4-ylpropan-2-yl 2-bromo-2-(4-chlorophenyl)acetate is CC(C)(OC(=O)C(Br)c1ccc(Cl)cc1)C1CC[NH2+]CC1.
What is the InChIKey of 2-piperidin-1-ium-4-ylpropan-2-yl 2-bromo-2-(4-chlorophenyl)acetate?
The InChIKey is PRUIICZQRDNUQA-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H21BrClNO2/c1-16(2,12-7-9-19-10-8-12)21-15(20)14(17)11-3-5-13(18)6-4-11/h3-6,12,14,19H,7-10H2,1-2H3/p+1.
What are the key properties of 2-piperidin-1-ium-4-ylpropan-2-yl 2-bromo-2-(4-chlorophenyl)acetate?
2-piperidin-1-ium-4-ylpropan-2-yl 2-bromo-2-(4-chlorophenyl)acetate has a molecular weight of 375.71 g/mol, XLogP of 3.07, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-piperidin-1-ium-4-ylpropan-2-yl 2-bromo-2-(4-chlorophenyl)acetate is sourced from PubChem (CID 167316197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).