ethyl 3-[[1-(4-methanehydrazonoylphenyl)-2-oxopyrrolidin-3-yl]carbamoylamino]propanoate

C17H23N5O4 — CID 70083317

IUPACethyl 3-[[1-(4-methanehydrazonoylphenyl)-2-oxopyrrolidin-3-yl]carbamoylamino]propanoate
SMILESCCOC(=O)CCNC(=O)NC1CCN(c2ccc(C=NN)cc2)C1=O
InChIInChI=1S/C17H23N5O4/c1-2-26-15(23)7-9-19-17(25)21-14-8-10-22(16(14)24)13-5-3-12(4-6-13)11-20-18/h3-6,11,14H,2,7-10,18H2,1H3,(H2,19,21,25)
InChIKeyATUTYIFOHHAHCI-UHFFFAOYSA-N
MW361.40 g/mol
LogP0.34
Rot. Bonds7

About ethyl 3-[[1-(4-methanehydrazonoylphenyl)-2-oxopyrrolidin-3-yl]carbamoylamino]propanoate

ethyl 3-[[1-(4-methanehydrazonoylphenyl)-2-oxopyrrolidin-3-yl]carbamoylamino]propanoate (PubChem CID 70083317) has the molecular formula C17H23N5O4 and a molecular weight of 361.40 g/mol. Its IUPAC name is ethyl 3-[[1-(4-methanehydrazonoylphenyl)-2-oxopyrrolidin-3-yl]carbamoylamino]propanoate.

Molecular Properties

Compound Nameethyl 3-[[1-(4-methanehydrazonoylphenyl)-2-oxopyrrolidin-3-yl]carbamoylamino]propanoate
PubChem CID70083317
Molecular FormulaC17H23N5O4
Molecular Weight361.40 g/mol
Exact Mass361.18
IUPAC Nameethyl 3-[[1-(4-methanehydrazonoylphenyl)-2-oxopyrrolidin-3-yl]carbamoylamino]propanoate
SMILESCCOC(=O)CCNC(=O)NC1CCN(c2ccc(C=NN)cc2)C1=O
InChIInChI=1S/C17H23N5O4/c1-2-26-15(23)7-9-19-17(25)21-14-8-10-22(16(14)24)13-5-3-12(4-6-13)11-20-18/h3-6,11,14H,2,7-10,18H2,1H3,(H2,19,21,25)
InChIKeyATUTYIFOHHAHCI-UHFFFAOYSA-N
XLogP0.34
TPSA126.12 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.40
LogP ≤ 50.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[[1-(4-methanehydrazonoylphenyl)-2-oxopyrrolidin-3-yl]carbamoylamino]propanoic acid
CID 70083296
ethyl 3-[[(3S)-1-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2-oxopyrrolidin-3-yl]carbamoylamino]propanoate
CID 10948832
ethyl 3-[[(3S)-1-[4-[(ethoxycarbonyloxydiazenyl)methyl]phenyl]-2-oxopyrrolidin-3-yl]carbamoylamino]propanoate
CID 57319578
ethyl 3-[[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]carbamoylamino]propanoate
CID 19609133
ethyl 3-[3-[[(3S)-1-(4-methanehydrazonoylphenyl)-2-oxopyrrolidin-3-yl]carbamoylamino]phenyl]propanoate
CID 70086766
acetic acid;ethyl 3-[[(3S)-1-[4-[N'-[2-(dimethylamino)ethylcarbamoyloxy]carbamimidoyl]phenyl]-2-oxopyrrolidin-3-yl]carbamoylamino]propanoate
CID 159674811
butyl 3-[[1-(4-cyanophenyl)-2-oxopyrrolidin-3-yl]carbamoylamino]propanoate
CID 19358250
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
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-[[1-(4-methanehydrazonoylphenyl)-2-oxopyrrolidin-3-yl]carbamoylamino]propanoate?
The IUPAC name of ethyl 3-[[1-(4-methanehydrazonoylphenyl)-2-oxopyrrolidin-3-yl]carbamoylamino]propanoate (CID 70083317) is ethyl 3-[[1-(4-methanehydrazonoylphenyl)-2-oxopyrrolidin-3-yl]carbamoylamino]propanoate.
What is the SMILES notation for ethyl 3-[[1-(4-methanehydrazonoylphenyl)-2-oxopyrrolidin-3-yl]carbamoylamino]propanoate?
The canonical SMILES for ethyl 3-[[1-(4-methanehydrazonoylphenyl)-2-oxopyrrolidin-3-yl]carbamoylamino]propanoate is CCOC(=O)CCNC(=O)NC1CCN(c2ccc(C=NN)cc2)C1=O.
What is the InChIKey of ethyl 3-[[1-(4-methanehydrazonoylphenyl)-2-oxopyrrolidin-3-yl]carbamoylamino]propanoate?
The InChIKey is ATUTYIFOHHAHCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5O4/c1-2-26-15(23)7-9-19-17(25)21-14-8-10-22(16(14)24)13-5-3-12(4-6-13)11-20-18/h3-6,11,14H,2,7-10,18H2,1H3,(H2,19,21,25).
What are the key properties of ethyl 3-[[1-(4-methanehydrazonoylphenyl)-2-oxopyrrolidin-3-yl]carbamoylamino]propanoate?
ethyl 3-[[1-(4-methanehydrazonoylphenyl)-2-oxopyrrolidin-3-yl]carbamoylamino]propanoate has a molecular weight of 361.40 g/mol, XLogP of 0.34, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[1-(4-methanehydrazonoylphenyl)-2-oxopyrrolidin-3-yl]carbamoylamino]propanoate is sourced from PubChem (CID 70083317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).