methyl 3-[carbonochloridoyl(ethyl)amino]propanoate

C7H12ClNO3 — CID 20566212

IUPACmethyl 3-[carbonochloridoyl(ethyl)amino]propanoate
SMILESCCN(CCC(=O)OC)C(=O)Cl
InChIInChI=1S/C7H12ClNO3/c1-3-9(7(8)11)5-4-6(10)12-2/h3-5H2,1-2H3
InChIKeyDHZVYKBKGLYRHG-UHFFFAOYSA-N
MW193.63 g/mol
LogP1.23
Rot. Bonds4

About methyl 3-[carbonochloridoyl(ethyl)amino]propanoate

methyl 3-[carbonochloridoyl(ethyl)amino]propanoate (PubChem CID 20566212) has the molecular formula C7H12ClNO3 and a molecular weight of 193.63 g/mol. Its IUPAC name is methyl 3-[carbonochloridoyl(ethyl)amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[carbonochloridoyl(ethyl)amino]propanoate
PubChem CID20566212
Molecular FormulaC7H12ClNO3
Molecular Weight193.63 g/mol
Exact Mass193.05
IUPAC Namemethyl 3-[carbonochloridoyl(ethyl)amino]propanoate
SMILESCCN(CCC(=O)OC)C(=O)Cl
InChIInChI=1S/C7H12ClNO3/c1-3-9(7(8)11)5-4-6(10)12-2/h3-5H2,1-2H3
InChIKeyDHZVYKBKGLYRHG-UHFFFAOYSA-N
XLogP1.23
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.63
LogP ≤ 51.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl 3-[carbonochloridoyl(ethyl)amino]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

methyl 3-[ethoxycarbonyl(ethyl)amino]propanoate
CID 61009915
methyl 3-[ethyl(hydroxy)amino]propanoate
CID 131223407
methyl 3-[ethyl(3,3,3-trifluoropropanoyl)amino]propanoate
CID 61010157
methyl 3-[(5-chloropyrazine-2-carbonyl)-ethylamino]propanoate
CID 103817201
methyl 5-(diethylamino)-5-oxopentanoate
CID 12618393
methyl 3-[[1-(diethylamino)-1-oxopropan-2-yl]-methylamino]propanoate
CID 62011281
methyl 3-[2-[2-[bis(3-methoxy-3-oxopropyl)amino]ethyl-(3-methoxy-3-oxopropyl)amino]ethyl-(3-methoxy-3-oxopropyl)amino]propanoate
CID 59280841
methyl 3-[ethyl(hept-6-ynoyl)amino]propanoate
CID 103908144
methyl 3-[(3,5-dimethoxybenzoyl)-ethylamino]propanoate
CID 61007489
methyl 3-[ethyl-(2,4,5-trimethyloxolane-3-carbonyl)amino]propanoate
CID 65160102
methyl 3-[bicyclo[2.2.1]hept-5-ene-2-carbonyl(ethyl)amino]propanoate
CID 54898736
methyl 3-[(3-chloro-5-methylbenzoyl)-ethylamino]propanoate
CID 80973104

Frequently Asked Questions

What is the IUPAC name of methyl 3-[carbonochloridoyl(ethyl)amino]propanoate?
The IUPAC name of methyl 3-[carbonochloridoyl(ethyl)amino]propanoate (CID 20566212) is methyl 3-[carbonochloridoyl(ethyl)amino]propanoate.
What is the SMILES notation for methyl 3-[carbonochloridoyl(ethyl)amino]propanoate?
The canonical SMILES for methyl 3-[carbonochloridoyl(ethyl)amino]propanoate is CCN(CCC(=O)OC)C(=O)Cl.
What is the InChIKey of methyl 3-[carbonochloridoyl(ethyl)amino]propanoate?
The InChIKey is DHZVYKBKGLYRHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12ClNO3/c1-3-9(7(8)11)5-4-6(10)12-2/h3-5H2,1-2H3.
What are the key properties of methyl 3-[carbonochloridoyl(ethyl)amino]propanoate?
methyl 3-[carbonochloridoyl(ethyl)amino]propanoate has a molecular weight of 193.63 g/mol, XLogP of 1.23, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[carbonochloridoyl(ethyl)amino]propanoate is sourced from PubChem (CID 20566212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).