ethyl 3-(2-isocyanoethylamino)propanoate

C8H14N2O2 — CID 123252749

IUPACethyl 3-(2-isocyanoethylamino)propanoate
SMILES[C-]#[N+]CCNCCC(=O)OCC
InChIInChI=1S/C8H14N2O2/c1-3-12-8(11)4-5-10-7-6-9-2/h10H,3-7H2,1H3
InChIKeyKQSKHGVKUKYSPA-UHFFFAOYSA-N
MW170.21 g/mol
LogP0.45
Rot. Bonds6

About ethyl 3-(2-isocyanoethylamino)propanoate

ethyl 3-(2-isocyanoethylamino)propanoate (PubChem CID 123252749) has the molecular formula C8H14N2O2 and a molecular weight of 170.21 g/mol. Its IUPAC name is ethyl 3-(2-isocyanoethylamino)propanoate.

Molecular Properties

Compound Nameethyl 3-(2-isocyanoethylamino)propanoate
PubChem CID123252749
Molecular FormulaC8H14N2O2
Molecular Weight170.21 g/mol
Exact Mass170.11
IUPAC Nameethyl 3-(2-isocyanoethylamino)propanoate
SMILES[C-]#[N+]CCNCCC(=O)OCC
InChIInChI=1S/C8H14N2O2/c1-3-12-8(11)4-5-10-7-6-9-2/h10H,3-7H2,1H3
InChIKeyKQSKHGVKUKYSPA-UHFFFAOYSA-N
XLogP0.45
TPSA42.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 50.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze ethyl 3-(2-isocyanoethylamino)propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 3-(2-ethoxyethylamino)propanoate
CID 43591020
3-[(4-ethoxy-4-oxobutyl)amino]propanoic acid
CID 64579324
ethyl 3-(octylamino)propanoate
CID 46318537
ethyl 3-[2-(tert-butylamino)ethylamino]propanoate
CID 107445555
ethyl 3-[[3-oxo-3-(propan-2-ylamino)propyl]amino]propanoate
CID 62625377
ethyl 3-(2-hydroxypropylamino)propanoate
CID 43389838
ethyl 3-[[(Z)-dodec-9-enyl]amino]propanoate
CID 155420354
ethyl 3-(2-propylsulfonylethylamino)propanoate
CID 106723560
ethyl 3-(methylamino)propanoate;methane
CID 159702101
ethyl 3-(2-piperazin-1-ylethylamino)propanoate
CID 54544450
ethyl 3-(2-pyrrolidin-1-ylethylamino)propanoate
CID 46318531
ethyl 3-[(3-amino-2,2-dimethyl-3-oxopropyl)amino]propanoate
CID 106276054

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2-isocyanoethylamino)propanoate?
The IUPAC name of ethyl 3-(2-isocyanoethylamino)propanoate (CID 123252749) is ethyl 3-(2-isocyanoethylamino)propanoate.
What is the SMILES notation for ethyl 3-(2-isocyanoethylamino)propanoate?
The canonical SMILES for ethyl 3-(2-isocyanoethylamino)propanoate is [C-]#[N+]CCNCCC(=O)OCC.
What is the InChIKey of ethyl 3-(2-isocyanoethylamino)propanoate?
The InChIKey is KQSKHGVKUKYSPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N2O2/c1-3-12-8(11)4-5-10-7-6-9-2/h10H,3-7H2,1H3.
What are the key properties of ethyl 3-(2-isocyanoethylamino)propanoate?
ethyl 3-(2-isocyanoethylamino)propanoate has a molecular weight of 170.21 g/mol, XLogP of 0.45, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2-isocyanoethylamino)propanoate is sourced from PubChem (CID 123252749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).