2-piperidin-1-ium-4-ylpropan-2-yl 4-(4-chlorophenyl)-4-oxobutanoate

C18H25ClNO3+ — CID 167315647

IUPAC2-piperidin-1-ium-4-ylpropan-2-yl 4-(4-chlorophenyl)-4-oxobutanoate
SMILESCC(C)(OC(=O)CCC(=O)c1ccc(Cl)cc1)C1CC[NH2+]CC1
InChIInChI=1S/C18H24ClNO3/c1-18(2,14-9-11-20-12-10-14)23-17(22)8-7-16(21)13-3-5-15(19)6-4-13/h3-6,14,20H,7-12H2,1-2H3/p+1
InChIKeyYTTYKACEKVCURT-UHFFFAOYSA-O
MW338.86 g/mol
LogP2.60
Rot. Bonds6

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

2-piperidin-1-ium-4-ylpropan-2-yl 4-(4-chlorophenyl)-4-oxobutanoate (PubChem CID 167315647) has the molecular formula C18H25ClNO3+ and a molecular weight of 338.86 g/mol. Its IUPAC name is 2-piperidin-1-ium-4-ylpropan-2-yl 4-(4-chlorophenyl)-4-oxobutanoate.

Molecular Properties

Compound Name2-piperidin-1-ium-4-ylpropan-2-yl 4-(4-chlorophenyl)-4-oxobutanoate
PubChem CID167315647
Molecular FormulaC18H25ClNO3+
Molecular Weight338.86 g/mol
Exact Mass338.15
IUPAC Name2-piperidin-1-ium-4-ylpropan-2-yl 4-(4-chlorophenyl)-4-oxobutanoate
SMILESCC(C)(OC(=O)CCC(=O)c1ccc(Cl)cc1)C1CC[NH2+]CC1
InChIInChI=1S/C18H24ClNO3/c1-18(2,14-9-11-20-12-10-14)23-17(22)8-7-16(21)13-3-5-15(19)6-4-13/h3-6,14,20H,7-12H2,1-2H3/p+1
InChIKeyYTTYKACEKVCURT-UHFFFAOYSA-O
XLogP2.60
TPSA59.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.86
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-piperidin-1-ium-4-ylpropan-2-yl 4-(4-chlorophenyl)-4-oxobutanoate?
The IUPAC name of 2-piperidin-1-ium-4-ylpropan-2-yl 4-(4-chlorophenyl)-4-oxobutanoate (CID 167315647) is 2-piperidin-1-ium-4-ylpropan-2-yl 4-(4-chlorophenyl)-4-oxobutanoate.
What is the SMILES notation for 2-piperidin-1-ium-4-ylpropan-2-yl 4-(4-chlorophenyl)-4-oxobutanoate?
The canonical SMILES for 2-piperidin-1-ium-4-ylpropan-2-yl 4-(4-chlorophenyl)-4-oxobutanoate is CC(C)(OC(=O)CCC(=O)c1ccc(Cl)cc1)C1CC[NH2+]CC1.
What is the InChIKey of 2-piperidin-1-ium-4-ylpropan-2-yl 4-(4-chlorophenyl)-4-oxobutanoate?
The InChIKey is YTTYKACEKVCURT-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H24ClNO3/c1-18(2,14-9-11-20-12-10-14)23-17(22)8-7-16(21)13-3-5-15(19)6-4-13/h3-6,14,20H,7-12H2,1-2H3/p+1.
What are the key properties of 2-piperidin-1-ium-4-ylpropan-2-yl 4-(4-chlorophenyl)-4-oxobutanoate?
2-piperidin-1-ium-4-ylpropan-2-yl 4-(4-chlorophenyl)-4-oxobutanoate has a molecular weight of 338.86 g/mol, XLogP of 2.60, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-piperidin-1-ium-4-ylpropan-2-yl 4-(4-chlorophenyl)-4-oxobutanoate is sourced from PubChem (CID 167315647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).