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

C16H21N5O4 — CID 54526275

IUPACmethyl 3-[[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]carbamoylamino]propanoate
SMILES[H]/N=C(\N)c1ccc(N2CCC(NC(=O)NCCC(=O)OC)C2=O)cc1
InChIInChI=1S/C16H21N5O4/c1-25-13(22)6-8-19-16(24)20-12-7-9-21(15(12)23)11-4-2-10(3-5-11)14(17)18/h2-5,12H,6-9H2,1H3,(H3,17,18)(H2,19,20,24)
InChIKeyYTHWIUVKNQCEQQ-UHFFFAOYSA-N
MW347.38 g/mol
LogP-0.06
Rot. Bonds6

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

methyl 3-[[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]carbamoylamino]propanoate (PubChem CID 54526275) has the molecular formula C16H21N5O4 and a molecular weight of 347.38 g/mol. Its IUPAC name is methyl 3-[[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]carbamoylamino]propanoate.

Molecular Properties

Compound Namemethyl 3-[[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]carbamoylamino]propanoate
PubChem CID54526275
Molecular FormulaC16H21N5O4
Molecular Weight347.38 g/mol
Exact Mass347.16
IUPAC Namemethyl 3-[[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]carbamoylamino]propanoate
SMILES[H]/N=C(\N)c1ccc(N2CCC(NC(=O)NCCC(=O)OC)C2=O)cc1
InChIInChI=1S/C16H21N5O4/c1-25-13(22)6-8-19-16(24)20-12-7-9-21(15(12)23)11-4-2-10(3-5-11)14(17)18/h2-5,12H,6-9H2,1H3,(H3,17,18)(H2,19,20,24)
InChIKeyYTHWIUVKNQCEQQ-UHFFFAOYSA-N
XLogP-0.06
TPSA137.61 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.38
LogP ≤ 5-0.06
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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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]carbamoylamino]propanoate?
The IUPAC name of methyl 3-[[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]carbamoylamino]propanoate (CID 54526275) is methyl 3-[[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]carbamoylamino]propanoate.
What is the SMILES notation for methyl 3-[[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]carbamoylamino]propanoate?
The canonical SMILES for methyl 3-[[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]carbamoylamino]propanoate is [H]/N=C(\N)c1ccc(N2CCC(NC(=O)NCCC(=O)OC)C2=O)cc1.
What is the InChIKey of methyl 3-[[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]carbamoylamino]propanoate?
The InChIKey is YTHWIUVKNQCEQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5O4/c1-25-13(22)6-8-19-16(24)20-12-7-9-21(15(12)23)11-4-2-10(3-5-11)14(17)18/h2-5,12H,6-9H2,1H3,(H3,17,18)(H2,19,20,24).
What are the key properties of methyl 3-[[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]carbamoylamino]propanoate?
methyl 3-[[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]carbamoylamino]propanoate has a molecular weight of 347.38 g/mol, XLogP of -0.06, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]carbamoylamino]propanoate is sourced from PubChem (CID 54526275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).