2-piperidin-1-ium-4-ylpropan-2-yl 2-methyl-2-phenylpropanoate

C18H28NO2+ — CID 167315286

IUPAC2-piperidin-1-ium-4-ylpropan-2-yl 2-methyl-2-phenylpropanoate
SMILESCC(C)(C(=O)OC(C)(C)C1CC[NH2+]CC1)c1ccccc1
InChIInChI=1S/C18H27NO2/c1-17(2,14-8-6-5-7-9-14)16(20)21-18(3,4)15-10-12-19-13-11-15/h5-9,15,19H,10-13H2,1-4H3/p+1
InChIKeyNDQYQKBYJIBRJC-UHFFFAOYSA-O
MW290.43 g/mol
LogP2.26
Rot. Bonds4

About 2-piperidin-1-ium-4-ylpropan-2-yl 2-methyl-2-phenylpropanoate

2-piperidin-1-ium-4-ylpropan-2-yl 2-methyl-2-phenylpropanoate (PubChem CID 167315286) has the molecular formula C18H28NO2+ and a molecular weight of 290.43 g/mol. Its IUPAC name is 2-piperidin-1-ium-4-ylpropan-2-yl 2-methyl-2-phenylpropanoate.

Molecular Properties

Compound Name2-piperidin-1-ium-4-ylpropan-2-yl 2-methyl-2-phenylpropanoate
PubChem CID167315286
Molecular FormulaC18H28NO2+
Molecular Weight290.43 g/mol
Exact Mass290.21
IUPAC Name2-piperidin-1-ium-4-ylpropan-2-yl 2-methyl-2-phenylpropanoate
SMILESCC(C)(C(=O)OC(C)(C)C1CC[NH2+]CC1)c1ccccc1
InChIInChI=1S/C18H27NO2/c1-17(2,14-8-6-5-7-9-14)16(20)21-18(3,4)15-10-12-19-13-11-15/h5-9,15,19H,10-13H2,1-4H3/p+1
InChIKeyNDQYQKBYJIBRJC-UHFFFAOYSA-O
XLogP2.26
TPSA42.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.43
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-piperidin-1-ium-4-ylpropan-2-yl 2-phenylsulfanylacetate
CID 167315845
2-piperidin-1-ium-4-ylpropan-2-yl 4-phenoxybenzoate
CID 167315359
2-piperidin-1-ium-4-ylpropan-2-yl 3-hydroxy-3-phenylpropanoate
CID 167315276
2-piperidin-4-ylpropan-2-yl 2-hydroxy-2,2-diphenylacetate
CID 155076034
2-piperidin-1-ium-4-ylpropan-2-yl 4-acetylbenzoate
CID 167316175
2-piperidin-4-ylpropan-2-yl 2-hydroxy-2-phenylpropanoate
CID 155075328
2-piperidin-1-ium-4-ylpropan-2-yl 2-[3-[2-oxo-2-(2-piperidin-1-ium-4-ylpropan-2-yloxy)ethyl]phenyl]acetate
CID 167314913
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
2-piperidin-1-ium-4-ylpropan-2-yl 9-oxofluorene-1-carboxylate
CID 167315027
4-tritylpiperidin-1-ium
CID 155644615
2-piperidin-1-ium-4-ylpropan-2-yl 2-(3-bromophenyl)acetate
CID 167314674

Frequently Asked Questions

What is the IUPAC name of 2-piperidin-1-ium-4-ylpropan-2-yl 2-methyl-2-phenylpropanoate?
The IUPAC name of 2-piperidin-1-ium-4-ylpropan-2-yl 2-methyl-2-phenylpropanoate (CID 167315286) is 2-piperidin-1-ium-4-ylpropan-2-yl 2-methyl-2-phenylpropanoate.
What is the SMILES notation for 2-piperidin-1-ium-4-ylpropan-2-yl 2-methyl-2-phenylpropanoate?
The canonical SMILES for 2-piperidin-1-ium-4-ylpropan-2-yl 2-methyl-2-phenylpropanoate is CC(C)(C(=O)OC(C)(C)C1CC[NH2+]CC1)c1ccccc1.
What is the InChIKey of 2-piperidin-1-ium-4-ylpropan-2-yl 2-methyl-2-phenylpropanoate?
The InChIKey is NDQYQKBYJIBRJC-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H27NO2/c1-17(2,14-8-6-5-7-9-14)16(20)21-18(3,4)15-10-12-19-13-11-15/h5-9,15,19H,10-13H2,1-4H3/p+1.
What are the key properties of 2-piperidin-1-ium-4-ylpropan-2-yl 2-methyl-2-phenylpropanoate?
2-piperidin-1-ium-4-ylpropan-2-yl 2-methyl-2-phenylpropanoate has a molecular weight of 290.43 g/mol, XLogP of 2.26, 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-methyl-2-phenylpropanoate is sourced from PubChem (CID 167315286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).