ethyl 3-[carbamoyl(carbonobromidimidoyl)amino]propanoate

C7H12BrN3O3 — CID 156847468

IUPACethyl 3-[carbamoyl(carbonobromidimidoyl)amino]propanoate
SMILES[H]/N=C(\Br)N(CCC(=O)OCC)C(N)=O
InChIInChI=1S/C7H12BrN3O3/c1-2-14-5(12)3-4-11(6(8)9)7(10)13/h9H,2-4H2,1H3,(H2,10,13)/b9-6+
InChIKeyVJTBSGKSECAEJQ-RMKNXTFCSA-N
MW266.09 g/mol
LogP0.65
Rot. Bonds4

About ethyl 3-[carbamoyl(carbonobromidimidoyl)amino]propanoate

ethyl 3-[carbamoyl(carbonobromidimidoyl)amino]propanoate (PubChem CID 156847468) has the molecular formula C7H12BrN3O3 and a molecular weight of 266.09 g/mol. Its IUPAC name is ethyl 3-[carbamoyl(carbonobromidimidoyl)amino]propanoate.

Molecular Properties

Compound Nameethyl 3-[carbamoyl(carbonobromidimidoyl)amino]propanoate
PubChem CID156847468
Molecular FormulaC7H12BrN3O3
Molecular Weight266.09 g/mol
Exact Mass265.01
IUPAC Nameethyl 3-[carbamoyl(carbonobromidimidoyl)amino]propanoate
SMILES[H]/N=C(\Br)N(CCC(=O)OCC)C(N)=O
InChIInChI=1S/C7H12BrN3O3/c1-2-14-5(12)3-4-11(6(8)9)7(10)13/h9H,2-4H2,1H3,(H2,10,13)/b9-6+
InChIKeyVJTBSGKSECAEJQ-RMKNXTFCSA-N
XLogP0.65
TPSA96.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.09
LogP ≤ 50.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[Carbamimidoyl(methyl)amino]propyl acetate
CID 53761635
Ethyl 3-[carbamoyl(methyl)amino]propanoate
CID 57081518
Ethyl 3-[carbamimidoyl(methyl)amino]propanoate
CID 87620028
Methyl 3-[carbamimidoyl(methyl)amino]propanoate
CID 87620649
Propyl 3-[carbamimidoyl(methyl)amino]propanoate
CID 87621357
Ethyl 3-[carbamoyl(carbonobromidimidoyl)amino]propanoate;methanethiol
CID 156847467
[Bromo-[carbamoyl-(3-ethoxy-3-oxopropyl)amino]methylidene]azanium
CID 156847551
ethyl 3-(3-bromo-5-oxo-1H-1,2,4-triazol-4-yl)propanoate
CID 156847622

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[carbamoyl(carbonobromidimidoyl)amino]propanoate?
The IUPAC name of ethyl 3-[carbamoyl(carbonobromidimidoyl)amino]propanoate (CID 156847468) is ethyl 3-[carbamoyl(carbonobromidimidoyl)amino]propanoate.
What is the SMILES notation for ethyl 3-[carbamoyl(carbonobromidimidoyl)amino]propanoate?
The canonical SMILES for ethyl 3-[carbamoyl(carbonobromidimidoyl)amino]propanoate is [H]/N=C(\Br)N(CCC(=O)OCC)C(N)=O.
What is the InChIKey of ethyl 3-[carbamoyl(carbonobromidimidoyl)amino]propanoate?
The InChIKey is VJTBSGKSECAEJQ-RMKNXTFCSA-N. The full InChI is InChI=1S/C7H12BrN3O3/c1-2-14-5(12)3-4-11(6(8)9)7(10)13/h9H,2-4H2,1H3,(H2,10,13)/b9-6+.
What are the key properties of ethyl 3-[carbamoyl(carbonobromidimidoyl)amino]propanoate?
ethyl 3-[carbamoyl(carbonobromidimidoyl)amino]propanoate has a molecular weight of 266.09 g/mol, XLogP of 0.65, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[carbamoyl(carbonobromidimidoyl)amino]propanoate is sourced from PubChem (CID 156847468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).