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

C17H23N5O4 — CID 19609133

IUPACethyl 3-[[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]carbamoylamino]propanoate
SMILES[H]/N=C(\N)c1ccc(N2CCC(NC(=O)NCCC(=O)OCC)C2=O)cc1
InChIInChI=1S/C17H23N5O4/c1-2-26-14(23)7-9-20-17(25)21-13-8-10-22(16(13)24)12-5-3-11(4-6-12)15(18)19/h3-6,13H,2,7-10H2,1H3,(H3,18,19)(H2,20,21,25)
InChIKeyVJDOPFARMOLELX-UHFFFAOYSA-N
MW361.40 g/mol
LogP0.33
Rot. Bonds7

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

ethyl 3-[[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]carbamoylamino]propanoate (PubChem CID 19609133) has the molecular formula C17H23N5O4 and a molecular weight of 361.40 g/mol. Its IUPAC name is ethyl 3-[[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]carbamoylamino]propanoate.

Molecular Properties

Compound Nameethyl 3-[[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]carbamoylamino]propanoate
PubChem CID19609133
Molecular FormulaC17H23N5O4
Molecular Weight361.40 g/mol
Exact Mass361.18
IUPAC Nameethyl 3-[[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]carbamoylamino]propanoate
SMILES[H]/N=C(\N)c1ccc(N2CCC(NC(=O)NCCC(=O)OCC)C2=O)cc1
InChIInChI=1S/C17H23N5O4/c1-2-26-14(23)7-9-20-17(25)21-13-8-10-22(16(13)24)12-5-3-11(4-6-12)15(18)19/h3-6,13H,2,7-10H2,1H3,(H3,18,19)(H2,20,21,25)
InChIKeyVJDOPFARMOLELX-UHFFFAOYSA-N
XLogP0.33
TPSA137.61 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.40
LogP ≤ 50.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

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
ethyl 3-[[(3S)-1-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2-oxopyrrolidin-3-yl]carbamoylamino]propanoate
CID 10948832
ethyl 3-[[1-(4-methanehydrazonoylphenyl)-2-oxopyrrolidin-3-yl]carbamoylamino]propanoate
CID 70083317
ethyl 3-[[2-[1-(4-carbamimidoylphenyl)-2-oxopiperidin-3-yl]acetyl]amino]propanoate
CID 70085471
acetic acid;ethyl 3-[[(3S)-1-[4-[N'-[2-(dimethylamino)ethylcarbamoyloxy]carbamimidoyl]phenyl]-2-oxopyrrolidin-3-yl]carbamoylamino]propanoate
CID 159674811
ethyl 3-[[(3S)-1-[4-[(ethoxycarbonyloxydiazenyl)methyl]phenyl]-2-oxopyrrolidin-3-yl]carbamoylamino]propanoate
CID 57319578
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
3-[[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]carbamoylamino]butanoic acid
CID 67752703
pentyl 3-[[(3S)-1-[4-[N'-(dimethylcarbamoyloxy)carbamimidoyl]phenyl]-2-oxopyrrolidin-3-yl]carbamoylamino]propanoate
CID 173254046

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]carbamoylamino]propanoate?
The IUPAC name of ethyl 3-[[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]carbamoylamino]propanoate (CID 19609133) is ethyl 3-[[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]carbamoylamino]propanoate.
What is the SMILES notation for ethyl 3-[[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]carbamoylamino]propanoate?
The canonical SMILES for ethyl 3-[[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]carbamoylamino]propanoate is [H]/N=C(\N)c1ccc(N2CCC(NC(=O)NCCC(=O)OCC)C2=O)cc1.
What is the InChIKey of ethyl 3-[[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]carbamoylamino]propanoate?
The InChIKey is VJDOPFARMOLELX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5O4/c1-2-26-14(23)7-9-20-17(25)21-13-8-10-22(16(13)24)12-5-3-11(4-6-12)15(18)19/h3-6,13H,2,7-10H2,1H3,(H3,18,19)(H2,20,21,25).
What are the key properties of ethyl 3-[[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]carbamoylamino]propanoate?
ethyl 3-[[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]carbamoylamino]propanoate has a molecular weight of 361.40 g/mol, XLogP of 0.33, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]carbamoylamino]propanoate is sourced from PubChem (CID 19609133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).