methyl 2-[1-[(2E,4E)-hexa-2,4-dienoyl]-3-oxopiperazin-2-yl]acetate

C13H18N2O4 — CID 43074138

IUPACmethyl 2-[1-[(2E,4E)-hexa-2,4-dienoyl]-3-oxopiperazin-2-yl]acetate
SMILESC/C=C/C=C/C(=O)N1CCNC(=O)C1CC(=O)OC
InChIInChI=1S/C13H18N2O4/c1-3-4-5-6-11(16)15-8-7-14-13(18)10(15)9-12(17)19-2/h3-6,10H,7-9H2,1-2H3,(H,14,18)/b4-3+,6-5+
InChIKeyHDRXAYJCAHNPGH-VNKDHWASSA-N
MW266.30 g/mol
LogP0.01
Rot. Bonds4

About methyl 2-[1-[(2E,4E)-hexa-2,4-dienoyl]-3-oxopiperazin-2-yl]acetate

methyl 2-[1-[(2E,4E)-hexa-2,4-dienoyl]-3-oxopiperazin-2-yl]acetate (PubChem CID 43074138) has the molecular formula C13H18N2O4 and a molecular weight of 266.30 g/mol. Its IUPAC name is methyl 2-[1-[(2E,4E)-hexa-2,4-dienoyl]-3-oxopiperazin-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[1-[(2E,4E)-hexa-2,4-dienoyl]-3-oxopiperazin-2-yl]acetate
PubChem CID43074138
Molecular FormulaC13H18N2O4
Molecular Weight266.30 g/mol
Exact Mass266.13
IUPAC Namemethyl 2-[1-[(2E,4E)-hexa-2,4-dienoyl]-3-oxopiperazin-2-yl]acetate
SMILESC/C=C/C=C/C(=O)N1CCNC(=O)C1CC(=O)OC
InChIInChI=1S/C13H18N2O4/c1-3-4-5-6-11(16)15-8-7-14-13(18)10(15)9-12(17)19-2/h3-6,10H,7-9H2,1-2H3,(H,14,18)/b4-3+,6-5+
InChIKeyHDRXAYJCAHNPGH-VNKDHWASSA-N
XLogP0.01
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 50.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[1-[(E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enoyl]-3-oxopiperazin-2-yl]acetate
CID 43074106
tert-butyl 2-(2-methoxy-2-oxoethyl)-3-oxopiperazine-1-carboxylate
CID 2986153
methyl 2-[1-[(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]prop-2-enoyl]-3-oxopiperazin-2-yl]acetate
CID 43011914
methyl 2-[1-[(E)-3-(1,3-benzoxazol-2-yl)prop-2-enoyl]-3-oxopiperazin-2-yl]acetate
CID 43074080
methyl 2-[(2R)-1-(3,5-dichlorobenzoyl)-3-oxopiperazin-2-yl]acetate
CID 2431498
methyl 2-[3-oxo-1-(phenylcarbamoyl)piperazin-2-yl]acetate
CID 656047
methyl 2-[3-oxo-1-(3-phenylprop-2-enoylcarbamothioyl)piperazin-2-yl]acetate
CID 4927019
ethyl 2-[(2S)-1-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-3-oxopiperazin-2-yl]acetate
CID 905610
methyl 2-[1-(2,6-difluorobenzoyl)-3-oxopiperazin-2-yl]acetate
CID 3994011
ethyl 2-[3-oxo-1-(3-phenylprop-2-enoyl)piperazin-2-yl]acetate
CID 71952358
methyl 2-[1-(5-chloropyridine-2-carbonyl)-3-oxopiperazin-2-yl]acetate
CID 56873399
methyl 2-[(2S)-1-[(1S)-cyclohex-3-ene-1-carbonyl]-3-oxopiperazin-2-yl]acetate
CID 38870603

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-[(2E,4E)-hexa-2,4-dienoyl]-3-oxopiperazin-2-yl]acetate?
The IUPAC name of methyl 2-[1-[(2E,4E)-hexa-2,4-dienoyl]-3-oxopiperazin-2-yl]acetate (CID 43074138) is methyl 2-[1-[(2E,4E)-hexa-2,4-dienoyl]-3-oxopiperazin-2-yl]acetate.
What is the SMILES notation for methyl 2-[1-[(2E,4E)-hexa-2,4-dienoyl]-3-oxopiperazin-2-yl]acetate?
The canonical SMILES for methyl 2-[1-[(2E,4E)-hexa-2,4-dienoyl]-3-oxopiperazin-2-yl]acetate is C/C=C/C=C/C(=O)N1CCNC(=O)C1CC(=O)OC.
What is the InChIKey of methyl 2-[1-[(2E,4E)-hexa-2,4-dienoyl]-3-oxopiperazin-2-yl]acetate?
The InChIKey is HDRXAYJCAHNPGH-VNKDHWASSA-N. The full InChI is InChI=1S/C13H18N2O4/c1-3-4-5-6-11(16)15-8-7-14-13(18)10(15)9-12(17)19-2/h3-6,10H,7-9H2,1-2H3,(H,14,18)/b4-3+,6-5+.
What are the key properties of methyl 2-[1-[(2E,4E)-hexa-2,4-dienoyl]-3-oxopiperazin-2-yl]acetate?
methyl 2-[1-[(2E,4E)-hexa-2,4-dienoyl]-3-oxopiperazin-2-yl]acetate has a molecular weight of 266.30 g/mol, XLogP of 0.01, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-[(2E,4E)-hexa-2,4-dienoyl]-3-oxopiperazin-2-yl]acetate is sourced from PubChem (CID 43074138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).