ethyl 2-[(2S)-1-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-3-oxopiperazin-2-yl]acetate

C18H22N2O5 — CID 905610

IUPACethyl 2-[(2S)-1-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-3-oxopiperazin-2-yl]acetate
SMILESCCOC(=O)C[C@H]1C(=O)NCCN1C(=O)/C=C/c1ccc(OC)cc1
InChIInChI=1S/C18H22N2O5/c1-3-25-17(22)12-15-18(23)19-10-11-20(15)16(21)9-6-13-4-7-14(24-2)8-5-13/h4-9,15H,3,10-12H2,1-2H3,(H,19,23)/b9-6+/t15-/m0/s1
InChIKeyUCIVEYQCUIJQCI-PPYMECGQSA-N
MW346.38 g/mol
LogP0.99
Rot. Bonds6

About ethyl 2-[(2S)-1-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-3-oxopiperazin-2-yl]acetate

ethyl 2-[(2S)-1-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-3-oxopiperazin-2-yl]acetate (PubChem CID 905610) has the molecular formula C18H22N2O5 and a molecular weight of 346.38 g/mol. Its IUPAC name is ethyl 2-[(2S)-1-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-3-oxopiperazin-2-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(2S)-1-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-3-oxopiperazin-2-yl]acetate
PubChem CID905610
Molecular FormulaC18H22N2O5
Molecular Weight346.38 g/mol
Exact Mass346.15
IUPAC Nameethyl 2-[(2S)-1-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-3-oxopiperazin-2-yl]acetate
SMILESCCOC(=O)C[C@H]1C(=O)NCCN1C(=O)/C=C/c1ccc(OC)cc1
InChIInChI=1S/C18H22N2O5/c1-3-25-17(22)12-15-18(23)19-10-11-20(15)16(21)9-6-13-4-7-14(24-2)8-5-13/h4-9,15H,3,10-12H2,1-2H3,(H,19,23)/b9-6+/t15-/m0/s1
InChIKeyUCIVEYQCUIJQCI-PPYMECGQSA-N
XLogP0.99
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.38
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[3-oxo-1-(3-phenylprop-2-enoyl)piperazin-2-yl]acetate
CID 71952358
butyl 2-[1-[(E)-3-(4-nitrophenyl)prop-2-enoyl]-3-oxopiperazin-2-yl]acetate
CID 17186949
ethyl 2-[1-[3-(3,4-dimethoxyphenyl)prop-2-enoylcarbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 4552183
decyl 2-[1-[2-(4-methoxyphenyl)acetyl]-3-oxopiperazin-2-yl]acetate
CID 17093864
2-phenylethyl 2-[1-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-3-oxopiperazin-2-yl]acetate
CID 17195483
2-phenoxyethyl 2-[1-[(E)-3-(4-nitrophenyl)prop-2-enoyl]-3-oxopiperazin-2-yl]acetate
CID 17186923
propyl 2-[1-[(E)-3-(3-nitrophenyl)prop-2-enoyl]-3-oxopiperazin-2-yl]acetate
CID 17176001
ethyl 2-[1-(2-chloroacetyl)-3-oxopiperazin-2-yl]acetate
CID 18524131
methyl 2-[1-[(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]prop-2-enoyl]-3-oxopiperazin-2-yl]acetate
CID 43011914
ethyl 2-[1-[2-(4-tert-butylphenoxy)acetyl]-3-oxopiperazin-2-yl]acetate
CID 4944950
propyl 2-[(2R)-1-[(4-methoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 40684002
methyl 2-[3-oxo-1-(3-phenylprop-2-enoylcarbamothioyl)piperazin-2-yl]acetate
CID 4927019

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2S)-1-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-3-oxopiperazin-2-yl]acetate?
The IUPAC name of ethyl 2-[(2S)-1-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-3-oxopiperazin-2-yl]acetate (CID 905610) is ethyl 2-[(2S)-1-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-3-oxopiperazin-2-yl]acetate.
What is the SMILES notation for ethyl 2-[(2S)-1-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-3-oxopiperazin-2-yl]acetate?
The canonical SMILES for ethyl 2-[(2S)-1-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-3-oxopiperazin-2-yl]acetate is CCOC(=O)C[C@H]1C(=O)NCCN1C(=O)/C=C/c1ccc(OC)cc1.
What is the InChIKey of ethyl 2-[(2S)-1-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-3-oxopiperazin-2-yl]acetate?
The InChIKey is UCIVEYQCUIJQCI-PPYMECGQSA-N. The full InChI is InChI=1S/C18H22N2O5/c1-3-25-17(22)12-15-18(23)19-10-11-20(15)16(21)9-6-13-4-7-14(24-2)8-5-13/h4-9,15H,3,10-12H2,1-2H3,(H,19,23)/b9-6+/t15-/m0/s1.
What are the key properties of ethyl 2-[(2S)-1-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-3-oxopiperazin-2-yl]acetate?
ethyl 2-[(2S)-1-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-3-oxopiperazin-2-yl]acetate has a molecular weight of 346.38 g/mol, XLogP of 0.99, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2S)-1-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-3-oxopiperazin-2-yl]acetate is sourced from PubChem (CID 905610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).