[acetyl-[2-(2-formylimidazolidin-1-yl)ethyl]amino] prop-2-enoate

C11H17N3O4 — CID 174554164

IUPAC[acetyl-[2-(2-formylimidazolidin-1-yl)ethyl]amino] prop-2-enoate
SMILESC=CC(=O)ON(CCN1CCNC1C=O)C(C)=O
InChIInChI=1S/C11H17N3O4/c1-3-11(17)18-14(9(2)16)7-6-13-5-4-12-10(13)8-15/h3,8,10,12H,1,4-7H2,2H3
InChIKeyQNIYXBLTIGWXPO-UHFFFAOYSA-N
MW255.27 g/mol
LogP-1.09
Rot. Bonds5

About [acetyl-[2-(2-formylimidazolidin-1-yl)ethyl]amino] prop-2-enoate

[acetyl-[2-(2-formylimidazolidin-1-yl)ethyl]amino] prop-2-enoate (PubChem CID 174554164) has the molecular formula C11H17N3O4 and a molecular weight of 255.27 g/mol. Its IUPAC name is [acetyl-[2-(2-formylimidazolidin-1-yl)ethyl]amino] prop-2-enoate.

Molecular Properties

Compound Name[acetyl-[2-(2-formylimidazolidin-1-yl)ethyl]amino] prop-2-enoate
PubChem CID174554164
Molecular FormulaC11H17N3O4
Molecular Weight255.27 g/mol
Exact Mass255.12
IUPAC Name[acetyl-[2-(2-formylimidazolidin-1-yl)ethyl]amino] prop-2-enoate
SMILESC=CC(=O)ON(CCN1CCNC1C=O)C(C)=O
InChIInChI=1S/C11H17N3O4/c1-3-11(17)18-14(9(2)16)7-6-13-5-4-12-10(13)8-15/h3,8,10,12H,1,4-7H2,2H3
InChIKeyQNIYXBLTIGWXPO-UHFFFAOYSA-N
XLogP-1.09
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.27
LogP ≤ 5-1.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [acetyl-[2-(2-formylimidazolidin-1-yl)ethyl]amino] prop-2-enoate?
The IUPAC name of [acetyl-[2-(2-formylimidazolidin-1-yl)ethyl]amino] prop-2-enoate (CID 174554164) is [acetyl-[2-(2-formylimidazolidin-1-yl)ethyl]amino] prop-2-enoate.
What is the SMILES notation for [acetyl-[2-(2-formylimidazolidin-1-yl)ethyl]amino] prop-2-enoate?
The canonical SMILES for [acetyl-[2-(2-formylimidazolidin-1-yl)ethyl]amino] prop-2-enoate is C=CC(=O)ON(CCN1CCNC1C=O)C(C)=O.
What is the InChIKey of [acetyl-[2-(2-formylimidazolidin-1-yl)ethyl]amino] prop-2-enoate?
The InChIKey is QNIYXBLTIGWXPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O4/c1-3-11(17)18-14(9(2)16)7-6-13-5-4-12-10(13)8-15/h3,8,10,12H,1,4-7H2,2H3.
What are the key properties of [acetyl-[2-(2-formylimidazolidin-1-yl)ethyl]amino] prop-2-enoate?
[acetyl-[2-(2-formylimidazolidin-1-yl)ethyl]amino] prop-2-enoate has a molecular weight of 255.27 g/mol, XLogP of -1.09, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [acetyl-[2-(2-formylimidazolidin-1-yl)ethyl]amino] prop-2-enoate is sourced from PubChem (CID 174554164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).