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

C17H21NO4 — CID 2162384

IUPACmethyl 1-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(C(=O)/C=C/c2ccc(OC)cc2)CC1
InChIInChI=1S/C17H21NO4/c1-21-15-6-3-13(4-7-15)5-8-16(19)18-11-9-14(10-12-18)17(20)22-2/h3-8,14H,9-12H2,1-2H3/b8-5+
InChIKeyWSFAXHLMQUUHQT-VMPITWQZSA-N
MW303.36 g/mol
LogP2.12
Rot. Bonds4

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

methyl 1-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]piperidine-4-carboxylate (PubChem CID 2162384) has the molecular formula C17H21NO4 and a molecular weight of 303.36 g/mol. Its IUPAC name is methyl 1-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]piperidine-4-carboxylate
PubChem CID2162384
Molecular FormulaC17H21NO4
Molecular Weight303.36 g/mol
Exact Mass303.15
IUPAC Namemethyl 1-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(C(=O)/C=C/c2ccc(OC)cc2)CC1
InChIInChI=1S/C17H21NO4/c1-21-15-6-3-13(4-7-15)5-8-16(19)18-11-9-14(10-12-18)17(20)22-2/h3-8,14H,9-12H2,1-2H3/b8-5+
InChIKeyWSFAXHLMQUUHQT-VMPITWQZSA-N
XLogP2.12
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(4-methoxyphenyl)prop-2-enoyl]piperidine-4-carboxylate?
The IUPAC name of methyl 1-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]piperidine-4-carboxylate (CID 2162384) is methyl 1-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]piperidine-4-carboxylate?
The canonical SMILES for methyl 1-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]piperidine-4-carboxylate is COC(=O)C1CCN(C(=O)/C=C/c2ccc(OC)cc2)CC1.
What is the InChIKey of methyl 1-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]piperidine-4-carboxylate?
The InChIKey is WSFAXHLMQUUHQT-VMPITWQZSA-N. The full InChI is InChI=1S/C17H21NO4/c1-21-15-6-3-13(4-7-15)5-8-16(19)18-11-9-14(10-12-18)17(20)22-2/h3-8,14H,9-12H2,1-2H3/b8-5+.
What are the key properties of methyl 1-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]piperidine-4-carboxylate?
methyl 1-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]piperidine-4-carboxylate has a molecular weight of 303.36 g/mol, XLogP of 2.12, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]piperidine-4-carboxylate is sourced from PubChem (CID 2162384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).