[2-chloroethyl(propanoyloxy)amino] propanoate

C8H14ClNO4 — CID 135313522

IUPAC[2-chloroethyl(propanoyloxy)amino] propanoate
SMILESCCC(=O)ON(CCCl)OC(=O)CC
InChIInChI=1S/C8H14ClNO4/c1-3-7(11)13-10(6-5-9)14-8(12)4-2/h3-6H2,1-2H3
InChIKeyNVXZIQDZGZNHGA-UHFFFAOYSA-N
MW223.66 g/mol
LogP1.26
Rot. Bonds6

About [2-chloroethyl(propanoyloxy)amino] propanoate

[2-chloroethyl(propanoyloxy)amino] propanoate (PubChem CID 135313522) has the molecular formula C8H14ClNO4 and a molecular weight of 223.66 g/mol. Its IUPAC name is [2-chloroethyl(propanoyloxy)amino] propanoate.

Molecular Properties

Compound Name[2-chloroethyl(propanoyloxy)amino] propanoate
PubChem CID135313522
Molecular FormulaC8H14ClNO4
Molecular Weight223.66 g/mol
Exact Mass223.06
IUPAC Name[2-chloroethyl(propanoyloxy)amino] propanoate
SMILESCCC(=O)ON(CCCl)OC(=O)CC
InChIInChI=1S/C8H14ClNO4/c1-3-7(11)13-10(6-5-9)14-8(12)4-2/h3-6H2,1-2H3
InChIKeyNVXZIQDZGZNHGA-UHFFFAOYSA-N
XLogP1.26
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.66
LogP ≤ 51.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [2-chloroethyl(propanoyloxy)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

[dodecyl(propanoyloxy)amino] propanoate
CID 87471724
[octyl(propanoyloxy)amino] propanoate
CID 87337944
[6-methylheptyl(propanoyloxy)amino] propanoate
CID 169002985
[methyl(propanoyloxy)amino] propanoate
CID 90871016
(dibutylamino) propanoate
CID 154448533
[hydroxy-[5-[hydroxy(propanoyloxy)amino]pentyl]amino] propanoate
CID 146230533
propanoyl (113C)propanoate
CID 91179573
methyl 2-[2-chloroethyl-(2-methoxy-2-oxoethyl)amino]acetate
CID 139666753
ethyl 2-[2-chloroethyl(methyl)amino]acetate
CID 24846020
acetyl propanoate;copper
CID 174868474
2-chloroethyl 3-propanoyloxypropanoate
CID 173277422
2-(2-chloroethoxy)ethyl propanoate
CID 5092973

Frequently Asked Questions

What is the IUPAC name of [2-chloroethyl(propanoyloxy)amino] propanoate?
The IUPAC name of [2-chloroethyl(propanoyloxy)amino] propanoate (CID 135313522) is [2-chloroethyl(propanoyloxy)amino] propanoate.
What is the SMILES notation for [2-chloroethyl(propanoyloxy)amino] propanoate?
The canonical SMILES for [2-chloroethyl(propanoyloxy)amino] propanoate is CCC(=O)ON(CCCl)OC(=O)CC.
What is the InChIKey of [2-chloroethyl(propanoyloxy)amino] propanoate?
The InChIKey is NVXZIQDZGZNHGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14ClNO4/c1-3-7(11)13-10(6-5-9)14-8(12)4-2/h3-6H2,1-2H3.
What are the key properties of [2-chloroethyl(propanoyloxy)amino] propanoate?
[2-chloroethyl(propanoyloxy)amino] propanoate has a molecular weight of 223.66 g/mol, XLogP of 1.26, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-chloroethyl(propanoyloxy)amino] propanoate is sourced from PubChem (CID 135313522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).