ethyl 3-[[(3S)-1-[4-[(ethoxycarbonyloxydiazenyl)methyl]phenyl]-2-oxopyrrolidin-3-yl]carbamoylamino]propanoate

C20H27N5O7 — CID 57319578

IUPACethyl 3-[[(3S)-1-[4-[(ethoxycarbonyloxydiazenyl)methyl]phenyl]-2-oxopyrrolidin-3-yl]carbamoylamino]propanoate
SMILESCCOC(=O)CCNC(=O)N[C@H]1CCN(c2ccc(C/N=N/OC(=O)OCC)cc2)C1=O
InChIInChI=1S/C20H27N5O7/c1-3-30-17(26)9-11-21-19(28)23-16-10-12-25(18(16)27)15-7-5-14(6-8-15)13-22-24-32-20(29)31-4-2/h5-8,16H,3-4,9-13H2,1-2H3,(H2,21,23,28)/b24-22+/t16-/m0/s1
InChIKeyWGPHORBIYKYKBB-FFLLYBNDSA-N
MW449.46 g/mol
LogP2.08
Rot. Bonds10

About ethyl 3-[[(3S)-1-[4-[(ethoxycarbonyloxydiazenyl)methyl]phenyl]-2-oxopyrrolidin-3-yl]carbamoylamino]propanoate

ethyl 3-[[(3S)-1-[4-[(ethoxycarbonyloxydiazenyl)methyl]phenyl]-2-oxopyrrolidin-3-yl]carbamoylamino]propanoate (PubChem CID 57319578) has the molecular formula C20H27N5O7 and a molecular weight of 449.46 g/mol. Its IUPAC name is ethyl 3-[[(3S)-1-[4-[(ethoxycarbonyloxydiazenyl)methyl]phenyl]-2-oxopyrrolidin-3-yl]carbamoylamino]propanoate.

Molecular Properties

Compound Nameethyl 3-[[(3S)-1-[4-[(ethoxycarbonyloxydiazenyl)methyl]phenyl]-2-oxopyrrolidin-3-yl]carbamoylamino]propanoate
PubChem CID57319578
Molecular FormulaC20H27N5O7
Molecular Weight449.46 g/mol
Exact Mass449.19
IUPAC Nameethyl 3-[[(3S)-1-[4-[(ethoxycarbonyloxydiazenyl)methyl]phenyl]-2-oxopyrrolidin-3-yl]carbamoylamino]propanoate
SMILESCCOC(=O)CCNC(=O)N[C@H]1CCN(c2ccc(C/N=N/OC(=O)OCC)cc2)C1=O
InChIInChI=1S/C20H27N5O7/c1-3-30-17(26)9-11-21-19(28)23-16-10-12-25(18(16)27)15-7-5-14(6-8-15)13-22-24-32-20(29)31-4-2/h5-8,16H,3-4,9-13H2,1-2H3,(H2,21,23,28)/b24-22+/t16-/m0/s1
InChIKeyWGPHORBIYKYKBB-FFLLYBNDSA-N
XLogP2.08
TPSA147.99 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.46
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-[[1-(4-methanehydrazonoylphenyl)-2-oxopyrrolidin-3-yl]carbamoylamino]propanoate
CID 70083317
ethyl 3-[[(3S)-1-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2-oxopyrrolidin-3-yl]carbamoylamino]propanoate
CID 10948832
ethyl 3-[[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]carbamoylamino]propanoate
CID 19609133
acetic acid;ethyl 3-[[(3S)-1-[4-[N'-[2-(dimethylamino)ethylcarbamoyloxy]carbamimidoyl]phenyl]-2-oxopyrrolidin-3-yl]carbamoylamino]propanoate
CID 159674811
methyl 3-[[(3S)-1-[4-(N'-methoxycarbonylcarbamimidoyl)phenyl]-2-oxopyrrolidin-3-yl]carbamoylamino]propanoate
CID 57203886
butyl 3-[[(3S)-1-[4-(N'-carbamoyloxycarbamimidoyl)phenyl]-2-oxopyrrolidin-3-yl]carbamoylamino]propanoate
CID 173254312
pentyl 3-[[(3S)-1-[4-(N'-carbamoyloxycarbamimidoyl)phenyl]-2-oxopyrrolidin-3-yl]carbamoylamino]propanoate
CID 173254289
methyl 3-[[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]carbamoylamino]propanoate
CID 54526275
butyl 3-[[1-(4-cyanophenyl)-2-oxopyrrolidin-3-yl]carbamoylamino]propanoate
CID 19358250
3-[[1-(4-methanehydrazonoylphenyl)-2-oxopyrrolidin-3-yl]carbamoylamino]propanoic acid
CID 70083296
pentyl 3-[[(3S)-1-[4-[N'-(dimethylcarbamoyloxy)carbamimidoyl]phenyl]-2-oxopyrrolidin-3-yl]carbamoylamino]propanoate
CID 173254046
propan-2-yl 3-[[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]carbamoylamino]propanoate
CID 19358189

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[(3S)-1-[4-[(ethoxycarbonyloxydiazenyl)methyl]phenyl]-2-oxopyrrolidin-3-yl]carbamoylamino]propanoate?
The IUPAC name of ethyl 3-[[(3S)-1-[4-[(ethoxycarbonyloxydiazenyl)methyl]phenyl]-2-oxopyrrolidin-3-yl]carbamoylamino]propanoate (CID 57319578) is ethyl 3-[[(3S)-1-[4-[(ethoxycarbonyloxydiazenyl)methyl]phenyl]-2-oxopyrrolidin-3-yl]carbamoylamino]propanoate.
What is the SMILES notation for ethyl 3-[[(3S)-1-[4-[(ethoxycarbonyloxydiazenyl)methyl]phenyl]-2-oxopyrrolidin-3-yl]carbamoylamino]propanoate?
The canonical SMILES for ethyl 3-[[(3S)-1-[4-[(ethoxycarbonyloxydiazenyl)methyl]phenyl]-2-oxopyrrolidin-3-yl]carbamoylamino]propanoate is CCOC(=O)CCNC(=O)N[C@H]1CCN(c2ccc(C/N=N/OC(=O)OCC)cc2)C1=O.
What is the InChIKey of ethyl 3-[[(3S)-1-[4-[(ethoxycarbonyloxydiazenyl)methyl]phenyl]-2-oxopyrrolidin-3-yl]carbamoylamino]propanoate?
The InChIKey is WGPHORBIYKYKBB-FFLLYBNDSA-N. The full InChI is InChI=1S/C20H27N5O7/c1-3-30-17(26)9-11-21-19(28)23-16-10-12-25(18(16)27)15-7-5-14(6-8-15)13-22-24-32-20(29)31-4-2/h5-8,16H,3-4,9-13H2,1-2H3,(H2,21,23,28)/b24-22+/t16-/m0/s1.
What are the key properties of ethyl 3-[[(3S)-1-[4-[(ethoxycarbonyloxydiazenyl)methyl]phenyl]-2-oxopyrrolidin-3-yl]carbamoylamino]propanoate?
ethyl 3-[[(3S)-1-[4-[(ethoxycarbonyloxydiazenyl)methyl]phenyl]-2-oxopyrrolidin-3-yl]carbamoylamino]propanoate has a molecular weight of 449.46 g/mol, XLogP of 2.08, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[(3S)-1-[4-[(ethoxycarbonyloxydiazenyl)methyl]phenyl]-2-oxopyrrolidin-3-yl]carbamoylamino]propanoate is sourced from PubChem (CID 57319578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).