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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Related Compounds

2-piperidin-1-ium-4-ylpropan-2-yl butanoate
CID 167316100
2-piperidin-1-ium-4-ylpropan-2-yl 5-chloropentanoate
CID 167315279
2-piperidin-1-ium-4-ylpropan-2-yl 8-bromooctanoate
CID 167315242
2-piperidin-1-ium-4-ylpropan-2-yl 3-[3-oxo-3-(2-piperidin-1-ium-4-ylpropan-2-yloxy)propyl]sulfanylpropanoate
CID 167315041
2-piperidin-1-ium-4-ylpropan-2-yl 4-acetylbenzoate
CID 167316175
2-piperidin-1-ium-4-ylpropan-2-yl 2-bromo-2-(4-chlorophenyl)acetate
CID 167316197
2-piperidin-1-ium-4-ylpropan-2-yl (E)-3-(4-chlorophenyl)prop-2-enoate
CID 167314878
2-piperidin-1-ium-4-ylpropan-2-yl 2-(carbamoylamino)acetate
CID 167314662
2-piperidin-1-ium-4-ylpropan-2-yl 2-phenylsulfanylacetate
CID 167315845
tert-butyl 4-(4-tert-butylphenyl)-4-oxobutanoate
CID 172638936
2-piperidin-1-ium-4-ylpropan-2-yl 2-(2-methoxyphenoxy)acetate
CID 167316415
2-piperidin-1-ium-4-ylpropan-2-yl 2-naphthalen-2-ylacetate
CID 167316426

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).