4-[[N'-(2-methoxyethyl)carbamimidoyl]amino]pyrrolidine-2-carboxylic acid

C9H18N4O3 — CID 66999896

IUPAC4-[[N'-(2-methoxyethyl)carbamimidoyl]amino]pyrrolidine-2-carboxylic acid
SMILESCOCC/N=C(\N)NC1CNC(C(=O)O)C1
InChIInChI=1S/C9H18N4O3/c1-16-3-2-11-9(10)13-6-4-7(8(14)15)12-5-6/h6-7,12H,2-5H2,1H3,(H,14,15)(H3,10,11,13)
InChIKeyVONOIRAVJCWXCY-UHFFFAOYSA-N
MW230.27 g/mol
LogP-1.65
Rot. Bonds5

About 4-[[N'-(2-methoxyethyl)carbamimidoyl]amino]pyrrolidine-2-carboxylic acid

4-[[N'-(2-methoxyethyl)carbamimidoyl]amino]pyrrolidine-2-carboxylic acid (PubChem CID 66999896) has the molecular formula C9H18N4O3 and a molecular weight of 230.27 g/mol. Its IUPAC name is 4-[[N'-(2-methoxyethyl)carbamimidoyl]amino]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name4-[[N'-(2-methoxyethyl)carbamimidoyl]amino]pyrrolidine-2-carboxylic acid
PubChem CID66999896
Molecular FormulaC9H18N4O3
Molecular Weight230.27 g/mol
Exact Mass230.14
IUPAC Name4-[[N'-(2-methoxyethyl)carbamimidoyl]amino]pyrrolidine-2-carboxylic acid
SMILESCOCC/N=C(\N)NC1CNC(C(=O)O)C1
InChIInChI=1S/C9H18N4O3/c1-16-3-2-11-9(10)13-6-4-7(8(14)15)12-5-6/h6-7,12H,2-5H2,1H3,(H,14,15)(H3,10,11,13)
InChIKeyVONOIRAVJCWXCY-UHFFFAOYSA-N
XLogP-1.65
TPSA108.97 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.27
LogP ≤ 5-1.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 4-[[N'-(2-methoxyethyl)carbamimidoyl]amino]pyrrolidine-2-carboxylic acid?
The IUPAC name of 4-[[N'-(2-methoxyethyl)carbamimidoyl]amino]pyrrolidine-2-carboxylic acid (CID 66999896) is 4-[[N'-(2-methoxyethyl)carbamimidoyl]amino]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 4-[[N'-(2-methoxyethyl)carbamimidoyl]amino]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 4-[[N'-(2-methoxyethyl)carbamimidoyl]amino]pyrrolidine-2-carboxylic acid is COCC/N=C(\N)NC1CNC(C(=O)O)C1.
What is the InChIKey of 4-[[N'-(2-methoxyethyl)carbamimidoyl]amino]pyrrolidine-2-carboxylic acid?
The InChIKey is VONOIRAVJCWXCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N4O3/c1-16-3-2-11-9(10)13-6-4-7(8(14)15)12-5-6/h6-7,12H,2-5H2,1H3,(H,14,15)(H3,10,11,13).
What are the key properties of 4-[[N'-(2-methoxyethyl)carbamimidoyl]amino]pyrrolidine-2-carboxylic acid?
4-[[N'-(2-methoxyethyl)carbamimidoyl]amino]pyrrolidine-2-carboxylic acid has a molecular weight of 230.27 g/mol, XLogP of -1.65, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[N'-(2-methoxyethyl)carbamimidoyl]amino]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 66999896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).