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

C17H22ClNO2 — CID 155075688

IUPAC2-piperidin-4-ylpropan-2-yl (E)-3-(4-chlorophenyl)prop-2-enoate
SMILESCC(C)(OC(=O)/C=C/c1ccc(Cl)cc1)C1CCNCC1
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/b8-5+
InChIKeyCNPKZHHBLYHLBM-VMPITWQZSA-N
MW307.82 g/mol
LogP3.67
Rot. Bonds4

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

2-piperidin-4-ylpropan-2-yl (E)-3-(4-chlorophenyl)prop-2-enoate (PubChem CID 155075688) has the molecular formula C17H22ClNO2 and a molecular weight of 307.82 g/mol. Its IUPAC name is 2-piperidin-4-ylpropan-2-yl (E)-3-(4-chlorophenyl)prop-2-enoate.

Molecular Properties

Compound Name2-piperidin-4-ylpropan-2-yl (E)-3-(4-chlorophenyl)prop-2-enoate
PubChem CID155075688
Molecular FormulaC17H22ClNO2
Molecular Weight307.82 g/mol
Exact Mass307.13
IUPAC Name2-piperidin-4-ylpropan-2-yl (E)-3-(4-chlorophenyl)prop-2-enoate
SMILESCC(C)(OC(=O)/C=C/c1ccc(Cl)cc1)C1CCNCC1
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/b8-5+
InChIKeyCNPKZHHBLYHLBM-VMPITWQZSA-N
XLogP3.67
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.82
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-bromophenyl)prop-2-enoate
CID 155605294
2-piperidin-4-ylpropan-2-yl (E)-3-(4-aminophenyl)prop-2-enoate
CID 155075389
2-piperidin-1-ium-4-ylpropan-2-yl (E)-3-(4-chlorophenyl)prop-2-enoate
CID 167314878
2-piperidin-4-ylpropan-2-yl (E)-3-phenylprop-2-enoate
CID 155075699
2-piperidin-4-ylpropan-2-yl (E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate
CID 155075540
2-piperidin-4-ylpropan-2-yl (E)-3-(2-hydroxyphenyl)prop-2-enoate
CID 155075707
2-piperidin-1-ium-4-ylpropan-2-yl (E)-3-(4-acetyloxyphenyl)prop-2-enoate
CID 167315167
tetrakis(2-piperidin-4-ylpropan-2-yl) cyclobutane-1,2,3,4-tetracarboxylate
CID 155075585
2-piperidin-4-ylpropan-2-yl 3-methylbut-2-enoate
CID 155075946
2-piperidin-1-ium-4-ylpropan-2-yl (E)-3-(4-propoxyphenyl)prop-2-enoate
CID 167316288
tert-butyl 3-[4-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]prop-2-enoate
CID 68895336
bis(2-piperidin-4-ylpropan-2-yl) cyclohexane-1,4-dicarboxylate
CID 155075621

Frequently Asked Questions

What is the IUPAC name of 2-piperidin-4-ylpropan-2-yl (E)-3-(4-chlorophenyl)prop-2-enoate?
The IUPAC name of 2-piperidin-4-ylpropan-2-yl (E)-3-(4-chlorophenyl)prop-2-enoate (CID 155075688) is 2-piperidin-4-ylpropan-2-yl (E)-3-(4-chlorophenyl)prop-2-enoate.
What is the SMILES notation for 2-piperidin-4-ylpropan-2-yl (E)-3-(4-chlorophenyl)prop-2-enoate?
The canonical SMILES for 2-piperidin-4-ylpropan-2-yl (E)-3-(4-chlorophenyl)prop-2-enoate is CC(C)(OC(=O)/C=C/c1ccc(Cl)cc1)C1CCNCC1.
What is the InChIKey of 2-piperidin-4-ylpropan-2-yl (E)-3-(4-chlorophenyl)prop-2-enoate?
The InChIKey is CNPKZHHBLYHLBM-VMPITWQZSA-N. 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/b8-5+.
What are the key properties of 2-piperidin-4-ylpropan-2-yl (E)-3-(4-chlorophenyl)prop-2-enoate?
2-piperidin-4-ylpropan-2-yl (E)-3-(4-chlorophenyl)prop-2-enoate has a molecular weight of 307.82 g/mol, XLogP of 3.67, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-piperidin-4-ylpropan-2-yl (E)-3-(4-chlorophenyl)prop-2-enoate is sourced from PubChem (CID 155075688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).