ethyl 1-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)-3-[(E)-3-phenylprop-2-enyl]piperidine-3-carboxylate

C24H30N2O4 — CID 45230194

IUPACethyl 1-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)-3-[(E)-3-phenylprop-2-enyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1(C/C=C/c2ccccc2)CCCN(C(=O)c2c(CC)noc2C)C1
InChIInChI=1S/C24H30N2O4/c1-4-20-21(18(3)30-25-20)22(27)26-16-10-15-24(17-26,23(28)29-5-2)14-9-13-19-11-7-6-8-12-19/h6-9,11-13H,4-5,10,14-17H2,1-3H3/b13-9+
InChIKeyQJANUYWALRFIAS-UKTHLTGXSA-N
MW410.51 g/mol
LogP4.43
Rot. Bonds7

About ethyl 1-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)-3-[(E)-3-phenylprop-2-enyl]piperidine-3-carboxylate

ethyl 1-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)-3-[(E)-3-phenylprop-2-enyl]piperidine-3-carboxylate (PubChem CID 45230194) has the molecular formula C24H30N2O4 and a molecular weight of 410.51 g/mol. Its IUPAC name is ethyl 1-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)-3-[(E)-3-phenylprop-2-enyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)-3-[(E)-3-phenylprop-2-enyl]piperidine-3-carboxylate
PubChem CID45230194
Molecular FormulaC24H30N2O4
Molecular Weight410.51 g/mol
Exact Mass410.22
IUPAC Nameethyl 1-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)-3-[(E)-3-phenylprop-2-enyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1(C/C=C/c2ccccc2)CCCN(C(=O)c2c(CC)noc2C)C1
InChIInChI=1S/C24H30N2O4/c1-4-20-21(18(3)30-25-20)22(27)26-16-10-15-24(17-26,23(28)29-5-2)14-9-13-19-11-7-6-8-12-19/h6-9,11-13H,4-5,10,14-17H2,1-3H3/b13-9+
InChIKeyQJANUYWALRFIAS-UKTHLTGXSA-N
XLogP4.43
TPSA72.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.51
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)-3-[(E)-3-phenylprop-2-enyl]piperidine-3-carboxylate?
The IUPAC name of ethyl 1-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)-3-[(E)-3-phenylprop-2-enyl]piperidine-3-carboxylate (CID 45230194) is ethyl 1-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)-3-[(E)-3-phenylprop-2-enyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)-3-[(E)-3-phenylprop-2-enyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)-3-[(E)-3-phenylprop-2-enyl]piperidine-3-carboxylate is CCOC(=O)C1(C/C=C/c2ccccc2)CCCN(C(=O)c2c(CC)noc2C)C1.
What is the InChIKey of ethyl 1-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)-3-[(E)-3-phenylprop-2-enyl]piperidine-3-carboxylate?
The InChIKey is QJANUYWALRFIAS-UKTHLTGXSA-N. The full InChI is InChI=1S/C24H30N2O4/c1-4-20-21(18(3)30-25-20)22(27)26-16-10-15-24(17-26,23(28)29-5-2)14-9-13-19-11-7-6-8-12-19/h6-9,11-13H,4-5,10,14-17H2,1-3H3/b13-9+.
What are the key properties of ethyl 1-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)-3-[(E)-3-phenylprop-2-enyl]piperidine-3-carboxylate?
ethyl 1-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)-3-[(E)-3-phenylprop-2-enyl]piperidine-3-carboxylate has a molecular weight of 410.51 g/mol, XLogP of 4.43, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)-3-[(E)-3-phenylprop-2-enyl]piperidine-3-carboxylate is sourced from PubChem (CID 45230194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).