[2-[4-[4-[(2R)-2-(acetamidomethyl)-5-oxo-2H-furan-4-yl]phenyl]piperazin-1-yl]-2-oxoethyl] acetate

C21H25N3O6 — CID 67652560

IUPAC[2-[4-[4-[(2R)-2-(acetamidomethyl)-5-oxo-2H-furan-4-yl]phenyl]piperazin-1-yl]-2-oxoethyl] acetate
SMILESCC(=O)NC[C@H]1C=C(c2ccc(N3CCN(C(=O)COC(C)=O)CC3)cc2)C(=O)O1
InChIInChI=1S/C21H25N3O6/c1-14(25)22-12-18-11-19(21(28)30-18)16-3-5-17(6-4-16)23-7-9-24(10-8-23)20(27)13-29-15(2)26/h3-6,11,18H,7-10,12-13H2,1-2H3,(H,22,25)/t18-/m1/s1
InChIKeyOXEKRZCTZFSXFS-GOSISDBHSA-N
MW415.45 g/mol
LogP0.34
Rot. Bonds6

About [2-[4-[4-[(2R)-2-(acetamidomethyl)-5-oxo-2H-furan-4-yl]phenyl]piperazin-1-yl]-2-oxoethyl] acetate

[2-[4-[4-[(2R)-2-(acetamidomethyl)-5-oxo-2H-furan-4-yl]phenyl]piperazin-1-yl]-2-oxoethyl] acetate (PubChem CID 67652560) has the molecular formula C21H25N3O6 and a molecular weight of 415.45 g/mol. Its IUPAC name is [2-[4-[4-[(2R)-2-(acetamidomethyl)-5-oxo-2H-furan-4-yl]phenyl]piperazin-1-yl]-2-oxoethyl] acetate.

Molecular Properties

Compound Name[2-[4-[4-[(2R)-2-(acetamidomethyl)-5-oxo-2H-furan-4-yl]phenyl]piperazin-1-yl]-2-oxoethyl] acetate
PubChem CID67652560
Molecular FormulaC21H25N3O6
Molecular Weight415.45 g/mol
Exact Mass415.17
IUPAC Name[2-[4-[4-[(2R)-2-(acetamidomethyl)-5-oxo-2H-furan-4-yl]phenyl]piperazin-1-yl]-2-oxoethyl] acetate
SMILESCC(=O)NC[C@H]1C=C(c2ccc(N3CCN(C(=O)COC(C)=O)CC3)cc2)C(=O)O1
InChIInChI=1S/C21H25N3O6/c1-14(25)22-12-18-11-19(21(28)30-18)16-3-5-17(6-4-16)23-7-9-24(10-8-23)20(27)13-29-15(2)26/h3-6,11,18H,7-10,12-13H2,1-2H3,(H,22,25)/t18-/m1/s1
InChIKeyOXEKRZCTZFSXFS-GOSISDBHSA-N
XLogP0.34
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.45
LogP ≤ 50.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}

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Related Compounds

[2-[4-[4-[(2R)-2-(acetamidomethyl)-5-oxo-2H-furan-4-yl]phenyl]-1,2,3,6-tetrahydropyridin-6-yl]-2-oxoethyl] acetate
CID 67589401
N-[[(2R)-4-[3-fluoro-4-[1-(2-hydroxyacetyl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]-5-oxo-2H-furan-2-yl]methyl]acetamide
CID 22949497
N-[[(2R)-4-(3-fluoro-4-piperazin-1-ylphenyl)-5-oxo-2H-furan-2-yl]methyl]acetamide
CID 139816096
N-[[(2R)-4-[4-(4-benzylpiperazin-1-yl)-3-fluorophenyl]-5-oxo-2H-furan-2-yl]methyl]acetamide
CID 67652353
N-[[(2R)-4-[4-[4-(cyanomethyl)piperazin-1-yl]-3-fluorophenyl]-5-oxo-2H-furan-2-yl]methyl]acetamide
CID 139816106
[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] (Z)-2-acetamido-3-phenylprop-2-enoate
CID 7553457
[2-[4-[4-[5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]-2-oxoethyl] 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate
CID 57033738
tert-butyl 4-[4-[5-(acetamidomethyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]piperazine-1-carboxylate
CID 20619496
[2-[4-[4-[5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]-2-oxoethyl] 2-phenylmethoxyacetate
CID 142653702
[2-[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl] butanoate
CID 57157683
[2-[4-[4-[(5S)-5-[[(2,2-difluoroethanethioyl)amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]-2-oxoethyl] acetate;2,2-difluoro-N-[[(5S)-3-[3-fluoro-4-[4-(2-hydroxyacetyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide
CID 158723477
[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 40551967

Frequently Asked Questions

What is the IUPAC name of [2-[4-[4-[(2R)-2-(acetamidomethyl)-5-oxo-2H-furan-4-yl]phenyl]piperazin-1-yl]-2-oxoethyl] acetate?
The IUPAC name of [2-[4-[4-[(2R)-2-(acetamidomethyl)-5-oxo-2H-furan-4-yl]phenyl]piperazin-1-yl]-2-oxoethyl] acetate (CID 67652560) is [2-[4-[4-[(2R)-2-(acetamidomethyl)-5-oxo-2H-furan-4-yl]phenyl]piperazin-1-yl]-2-oxoethyl] acetate.
What is the SMILES notation for [2-[4-[4-[(2R)-2-(acetamidomethyl)-5-oxo-2H-furan-4-yl]phenyl]piperazin-1-yl]-2-oxoethyl] acetate?
The canonical SMILES for [2-[4-[4-[(2R)-2-(acetamidomethyl)-5-oxo-2H-furan-4-yl]phenyl]piperazin-1-yl]-2-oxoethyl] acetate is CC(=O)NC[C@H]1C=C(c2ccc(N3CCN(C(=O)COC(C)=O)CC3)cc2)C(=O)O1.
What is the InChIKey of [2-[4-[4-[(2R)-2-(acetamidomethyl)-5-oxo-2H-furan-4-yl]phenyl]piperazin-1-yl]-2-oxoethyl] acetate?
The InChIKey is OXEKRZCTZFSXFS-GOSISDBHSA-N. The full InChI is InChI=1S/C21H25N3O6/c1-14(25)22-12-18-11-19(21(28)30-18)16-3-5-17(6-4-16)23-7-9-24(10-8-23)20(27)13-29-15(2)26/h3-6,11,18H,7-10,12-13H2,1-2H3,(H,22,25)/t18-/m1/s1.
What are the key properties of [2-[4-[4-[(2R)-2-(acetamidomethyl)-5-oxo-2H-furan-4-yl]phenyl]piperazin-1-yl]-2-oxoethyl] acetate?
[2-[4-[4-[(2R)-2-(acetamidomethyl)-5-oxo-2H-furan-4-yl]phenyl]piperazin-1-yl]-2-oxoethyl] acetate has a molecular weight of 415.45 g/mol, XLogP of 0.34, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-[4-[(2R)-2-(acetamidomethyl)-5-oxo-2H-furan-4-yl]phenyl]piperazin-1-yl]-2-oxoethyl] acetate is sourced from PubChem (CID 67652560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).