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

C18H23NO4 — CID 892852

IUPACethyl 1-[(E)-3-(2-methoxyphenyl)prop-2-enoyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)/C=C/c2ccccc2OC)CC1
InChIInChI=1S/C18H23NO4/c1-3-23-18(21)15-10-12-19(13-11-15)17(20)9-8-14-6-4-5-7-16(14)22-2/h4-9,15H,3,10-13H2,1-2H3/b9-8+
InChIKeyNWTDEGSTCQKIPL-CMDGGOBGSA-N
MW317.38 g/mol
LogP2.51
Rot. Bonds5

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

ethyl 1-[(E)-3-(2-methoxyphenyl)prop-2-enoyl]piperidine-4-carboxylate (PubChem CID 892852) has the molecular formula C18H23NO4 and a molecular weight of 317.38 g/mol. Its IUPAC name is ethyl 1-[(E)-3-(2-methoxyphenyl)prop-2-enoyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(E)-3-(2-methoxyphenyl)prop-2-enoyl]piperidine-4-carboxylate
PubChem CID892852
Molecular FormulaC18H23NO4
Molecular Weight317.38 g/mol
Exact Mass317.16
IUPAC Nameethyl 1-[(E)-3-(2-methoxyphenyl)prop-2-enoyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)/C=C/c2ccccc2OC)CC1
InChIInChI=1S/C18H23NO4/c1-3-23-18(21)15-10-12-19(13-11-15)17(20)9-8-14-6-4-5-7-16(14)22-2/h4-9,15H,3,10-13H2,1-2H3/b9-8+
InChIKeyNWTDEGSTCQKIPL-CMDGGOBGSA-N
XLogP2.51
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.38
LogP ≤ 52.51
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 ethyl 1-[(E)-3-(2-methoxyphenyl)prop-2-enoyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[(E)-3-(2-methoxyphenyl)prop-2-enoyl]piperidine-4-carboxylate (CID 892852) is ethyl 1-[(E)-3-(2-methoxyphenyl)prop-2-enoyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[(E)-3-(2-methoxyphenyl)prop-2-enoyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[(E)-3-(2-methoxyphenyl)prop-2-enoyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=O)/C=C/c2ccccc2OC)CC1.
What is the InChIKey of ethyl 1-[(E)-3-(2-methoxyphenyl)prop-2-enoyl]piperidine-4-carboxylate?
The InChIKey is NWTDEGSTCQKIPL-CMDGGOBGSA-N. The full InChI is InChI=1S/C18H23NO4/c1-3-23-18(21)15-10-12-19(13-11-15)17(20)9-8-14-6-4-5-7-16(14)22-2/h4-9,15H,3,10-13H2,1-2H3/b9-8+.
What are the key properties of ethyl 1-[(E)-3-(2-methoxyphenyl)prop-2-enoyl]piperidine-4-carboxylate?
ethyl 1-[(E)-3-(2-methoxyphenyl)prop-2-enoyl]piperidine-4-carboxylate has a molecular weight of 317.38 g/mol, XLogP of 2.51, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(E)-3-(2-methoxyphenyl)prop-2-enoyl]piperidine-4-carboxylate is sourced from PubChem (CID 892852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).