2-piperidin-1-ium-4-ylpropan-2-yl 2-[4-(bromomethyl)phenyl]propanoate

C18H27BrNO2+ — CID 167315482

IUPAC2-piperidin-1-ium-4-ylpropan-2-yl 2-[4-(bromomethyl)phenyl]propanoate
SMILESCC(C(=O)OC(C)(C)C1CC[NH2+]CC1)c1ccc(CBr)cc1
InChIInChI=1S/C18H26BrNO2/c1-13(15-6-4-14(12-19)5-7-15)17(21)22-18(2,3)16-8-10-20-11-9-16/h4-7,13,16,20H,8-12H2,1-3H3/p+1
InChIKeyUXQWDQNXIPTWNT-UHFFFAOYSA-O
MW369.32 g/mol
LogP2.98
Rot. Bonds5

About 2-piperidin-1-ium-4-ylpropan-2-yl 2-[4-(bromomethyl)phenyl]propanoate

2-piperidin-1-ium-4-ylpropan-2-yl 2-[4-(bromomethyl)phenyl]propanoate (PubChem CID 167315482) has the molecular formula C18H27BrNO2+ and a molecular weight of 369.32 g/mol. Its IUPAC name is 2-piperidin-1-ium-4-ylpropan-2-yl 2-[4-(bromomethyl)phenyl]propanoate.

Molecular Properties

Compound Name2-piperidin-1-ium-4-ylpropan-2-yl 2-[4-(bromomethyl)phenyl]propanoate
PubChem CID167315482
Molecular FormulaC18H27BrNO2+
Molecular Weight369.32 g/mol
Exact Mass368.12
IUPAC Name2-piperidin-1-ium-4-ylpropan-2-yl 2-[4-(bromomethyl)phenyl]propanoate
SMILESCC(C(=O)OC(C)(C)C1CC[NH2+]CC1)c1ccc(CBr)cc1
InChIInChI=1S/C18H26BrNO2/c1-13(15-6-4-14(12-19)5-7-15)17(21)22-18(2,3)16-8-10-20-11-9-16/h4-7,13,16,20H,8-12H2,1-3H3/p+1
InChIKeyUXQWDQNXIPTWNT-UHFFFAOYSA-O
XLogP2.98
TPSA42.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.32
LogP ≤ 52.98
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-[4-(bromomethyl)phenyl]propanoate?
The IUPAC name of 2-piperidin-1-ium-4-ylpropan-2-yl 2-[4-(bromomethyl)phenyl]propanoate (CID 167315482) is 2-piperidin-1-ium-4-ylpropan-2-yl 2-[4-(bromomethyl)phenyl]propanoate.
What is the SMILES notation for 2-piperidin-1-ium-4-ylpropan-2-yl 2-[4-(bromomethyl)phenyl]propanoate?
The canonical SMILES for 2-piperidin-1-ium-4-ylpropan-2-yl 2-[4-(bromomethyl)phenyl]propanoate is CC(C(=O)OC(C)(C)C1CC[NH2+]CC1)c1ccc(CBr)cc1.
What is the InChIKey of 2-piperidin-1-ium-4-ylpropan-2-yl 2-[4-(bromomethyl)phenyl]propanoate?
The InChIKey is UXQWDQNXIPTWNT-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H26BrNO2/c1-13(15-6-4-14(12-19)5-7-15)17(21)22-18(2,3)16-8-10-20-11-9-16/h4-7,13,16,20H,8-12H2,1-3H3/p+1.
What are the key properties of 2-piperidin-1-ium-4-ylpropan-2-yl 2-[4-(bromomethyl)phenyl]propanoate?
2-piperidin-1-ium-4-ylpropan-2-yl 2-[4-(bromomethyl)phenyl]propanoate has a molecular weight of 369.32 g/mol, XLogP of 2.98, 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-4-ylpropan-2-yl 2-[4-(bromomethyl)phenyl]propanoate is sourced from PubChem (CID 167315482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).