methyl 1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxylate

C16H19NO3 — CID 884058

IUPACmethyl 1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(C(=O)/C=C/c2ccccc2)CC1
InChIInChI=1S/C16H19NO3/c1-20-16(19)14-9-11-17(12-10-14)15(18)8-7-13-5-3-2-4-6-13/h2-8,14H,9-12H2,1H3/b8-7+
InChIKeyVVPPUBQTKVRSLY-BQYQJAHWSA-N
MW273.33 g/mol
LogP2.11
Rot. Bonds3

About methyl 1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxylate

methyl 1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxylate (PubChem CID 884058) has the molecular formula C16H19NO3 and a molecular weight of 273.33 g/mol. Its IUPAC name is methyl 1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxylate
PubChem CID884058
Molecular FormulaC16H19NO3
Molecular Weight273.33 g/mol
Exact Mass273.14
IUPAC Namemethyl 1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(C(=O)/C=C/c2ccccc2)CC1
InChIInChI=1S/C16H19NO3/c1-20-16(19)14-9-11-17(12-10-14)15(18)8-7-13-5-3-2-4-6-13/h2-8,14H,9-12H2,1H3/b8-7+
InChIKeyVVPPUBQTKVRSLY-BQYQJAHWSA-N
XLogP2.11
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxylate?
The IUPAC name of methyl 1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxylate (CID 884058) is methyl 1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxylate?
The canonical SMILES for methyl 1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxylate is COC(=O)C1CCN(C(=O)/C=C/c2ccccc2)CC1.
What is the InChIKey of methyl 1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxylate?
The InChIKey is VVPPUBQTKVRSLY-BQYQJAHWSA-N. The full InChI is InChI=1S/C16H19NO3/c1-20-16(19)14-9-11-17(12-10-14)15(18)8-7-13-5-3-2-4-6-13/h2-8,14H,9-12H2,1H3/b8-7+.
What are the key properties of methyl 1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxylate?
methyl 1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxylate has a molecular weight of 273.33 g/mol, XLogP of 2.11, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxylate is sourced from PubChem (CID 884058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).