2-piperidin-1-ium-4-ylpropan-2-yl (E)-3-(4-chlorophenyl)prop-2-enoate

C17H23ClNO2+ — CID 167314878

IUPAC2-piperidin-1-ium-4-ylpropan-2-yl (E)-3-(4-chlorophenyl)prop-2-enoate
SMILESCC(C)(OC(=O)/C=C/c1ccc(Cl)cc1)C1CC[NH2+]CC1
InChIInChI=1S/C17H22ClNO2/c1-17(2,14-9-11-19-12-10-14)21-16(20)8-5-13-3-6-15(18)7-4-13/h3-8,14,19H,9-12H2,1-2H3/p+1/b8-5+
InChIKeyCNPKZHHBLYHLBM-VMPITWQZSA-O
MW308.83 g/mol
LogP2.65
Rot. Bonds4

About 2-piperidin-1-ium-4-ylpropan-2-yl (E)-3-(4-chlorophenyl)prop-2-enoate

2-piperidin-1-ium-4-ylpropan-2-yl (E)-3-(4-chlorophenyl)prop-2-enoate (PubChem CID 167314878) has the molecular formula C17H23ClNO2+ and a molecular weight of 308.83 g/mol. Its IUPAC name is 2-piperidin-1-ium-4-ylpropan-2-yl (E)-3-(4-chlorophenyl)prop-2-enoate.

Molecular Properties

Compound Name2-piperidin-1-ium-4-ylpropan-2-yl (E)-3-(4-chlorophenyl)prop-2-enoate
PubChem CID167314878
Molecular FormulaC17H23ClNO2+
Molecular Weight308.83 g/mol
Exact Mass308.14
IUPAC Name2-piperidin-1-ium-4-ylpropan-2-yl (E)-3-(4-chlorophenyl)prop-2-enoate
SMILESCC(C)(OC(=O)/C=C/c1ccc(Cl)cc1)C1CC[NH2+]CC1
InChIInChI=1S/C17H22ClNO2/c1-17(2,14-9-11-19-12-10-14)21-16(20)8-5-13-3-6-15(18)7-4-13/h3-8,14,19H,9-12H2,1-2H3/p+1/b8-5+
InChIKeyCNPKZHHBLYHLBM-VMPITWQZSA-O
XLogP2.65
TPSA42.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.83
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-piperidin-4-ylpropan-2-yl (E)-3-(4-chlorophenyl)prop-2-enoate
CID 155075688
2-piperidin-1-ium-4-ylpropan-2-yl (E)-3-(4-acetyloxyphenyl)prop-2-enoate
CID 167315167
2-piperidin-1-ium-4-ylpropan-2-yl (E)-3-(4-propoxyphenyl)prop-2-enoate
CID 167316288
2-piperidin-4-ylpropan-2-yl (E)-3-(4-bromophenyl)prop-2-enoate
CID 155605294
2-piperidin-4-ylpropan-2-yl (E)-3-(4-aminophenyl)prop-2-enoate
CID 155075389
2-piperidin-4-ylpropan-2-yl (E)-3-phenylprop-2-enoate
CID 155075699
2-piperidin-1-ium-4-ylpropan-2-yl (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate
CID 167315223
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)-4-(dimethylamino)but-2-enoate
CID 167315528
tert-butyl 3-[4-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]prop-2-enoate
CID 68895336
2-piperidin-1-ium-4-ylpropan-2-yl 2,6-dimethylbenzoate
CID 167315730
2-piperidin-4-ylpropan-2-yl (E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate
CID 155075540

Frequently Asked Questions

What is the IUPAC name of 2-piperidin-1-ium-4-ylpropan-2-yl (E)-3-(4-chlorophenyl)prop-2-enoate?
The IUPAC name of 2-piperidin-1-ium-4-ylpropan-2-yl (E)-3-(4-chlorophenyl)prop-2-enoate (CID 167314878) is 2-piperidin-1-ium-4-ylpropan-2-yl (E)-3-(4-chlorophenyl)prop-2-enoate.
What is the SMILES notation for 2-piperidin-1-ium-4-ylpropan-2-yl (E)-3-(4-chlorophenyl)prop-2-enoate?
The canonical SMILES for 2-piperidin-1-ium-4-ylpropan-2-yl (E)-3-(4-chlorophenyl)prop-2-enoate is CC(C)(OC(=O)/C=C/c1ccc(Cl)cc1)C1CC[NH2+]CC1.
What is the InChIKey of 2-piperidin-1-ium-4-ylpropan-2-yl (E)-3-(4-chlorophenyl)prop-2-enoate?
The InChIKey is CNPKZHHBLYHLBM-VMPITWQZSA-O. The full InChI is InChI=1S/C17H22ClNO2/c1-17(2,14-9-11-19-12-10-14)21-16(20)8-5-13-3-6-15(18)7-4-13/h3-8,14,19H,9-12H2,1-2H3/p+1/b8-5+.
What are the key properties of 2-piperidin-1-ium-4-ylpropan-2-yl (E)-3-(4-chlorophenyl)prop-2-enoate?
2-piperidin-1-ium-4-ylpropan-2-yl (E)-3-(4-chlorophenyl)prop-2-enoate has a molecular weight of 308.83 g/mol, XLogP of 2.65, 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 (E)-3-(4-chlorophenyl)prop-2-enoate is sourced from PubChem (CID 167314878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).