3-chloropropyl 2-[3-chloropropoxycarbonyl(methyl)amino]propanoate

C11H19Cl2NO4 — CID 91727216

IUPAC3-chloropropyl 2-[3-chloropropoxycarbonyl(methyl)amino]propanoate
SMILESCC(C(=O)OCCCCl)N(C)C(=O)OCCCCl
InChIInChI=1S/C11H19Cl2NO4/c1-9(10(15)17-7-3-5-12)14(2)11(16)18-8-4-6-13/h9H,3-8H2,1-2H3
InChIKeySJXUQVYCJBCXSB-UHFFFAOYSA-N
MW300.18 g/mol
LogP2.24
Rot. Bonds8

About 3-chloropropyl 2-[3-chloropropoxycarbonyl(methyl)amino]propanoate

3-chloropropyl 2-[3-chloropropoxycarbonyl(methyl)amino]propanoate (PubChem CID 91727216) has the molecular formula C11H19Cl2NO4 and a molecular weight of 300.18 g/mol. Its IUPAC name is 3-chloropropyl 2-[3-chloropropoxycarbonyl(methyl)amino]propanoate.

Molecular Properties

Compound Name3-chloropropyl 2-[3-chloropropoxycarbonyl(methyl)amino]propanoate
PubChem CID91727216
Molecular FormulaC11H19Cl2NO4
Molecular Weight300.18 g/mol
Exact Mass299.07
IUPAC Name3-chloropropyl 2-[3-chloropropoxycarbonyl(methyl)amino]propanoate
SMILESCC(C(=O)OCCCCl)N(C)C(=O)OCCCCl
InChIInChI=1S/C11H19Cl2NO4/c1-9(10(15)17-7-3-5-12)14(2)11(16)18-8-4-6-13/h9H,3-8H2,1-2H3
InChIKeySJXUQVYCJBCXSB-UHFFFAOYSA-N
XLogP2.24
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.18
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-chloropropyl 2-[3-chloropropoxycarbonyl(methyl)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

hexyl 2-[3-chloropropoxycarbonyl(methyl)amino]propanoate
CID 91727204
butyl 2-[2-[2-chloroethoxycarbonyl(methyl)amino]propanoyl-methylamino]propanoate
CID 91724108
pentyl 2-[2-[2-chloroethoxycarbonyl(methyl)amino]propanoyl-methylamino]propanoate
CID 91724112
octyl 2-[hexoxycarbonyl(methyl)amino]propanoate
CID 91729777
octadecyl 2-[hexoxycarbonyl(methyl)amino]propanoate
CID 91729786
tetradecyl 2-[hexoxycarbonyl(methyl)amino]propanoate
CID 91729783
undecyl 2-[decoxycarbonyl(methyl)amino]propanoate
CID 91737902
propyl 2-[methyl(4-methylpentoxycarbonyl)amino]propanoate
CID 91718694
decyl 2-[butoxycarbonyl(methyl)amino]propanoate
CID 91722884
decyl 2-[methyl(propoxycarbonyl)amino]propanoate
CID 91718697
pentadecyl (2S)-2-[3-chloropropoxycarbonyl(methyl)amino]-4-methylpentanoate
CID 91735657
decyl 2-[(3-chloro-2-methylpropoxy)carbonyl-methylamino]propanoate
CID 91731593

Frequently Asked Questions

What is the IUPAC name of 3-chloropropyl 2-[3-chloropropoxycarbonyl(methyl)amino]propanoate?
The IUPAC name of 3-chloropropyl 2-[3-chloropropoxycarbonyl(methyl)amino]propanoate (CID 91727216) is 3-chloropropyl 2-[3-chloropropoxycarbonyl(methyl)amino]propanoate.
What is the SMILES notation for 3-chloropropyl 2-[3-chloropropoxycarbonyl(methyl)amino]propanoate?
The canonical SMILES for 3-chloropropyl 2-[3-chloropropoxycarbonyl(methyl)amino]propanoate is CC(C(=O)OCCCCl)N(C)C(=O)OCCCCl.
What is the InChIKey of 3-chloropropyl 2-[3-chloropropoxycarbonyl(methyl)amino]propanoate?
The InChIKey is SJXUQVYCJBCXSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19Cl2NO4/c1-9(10(15)17-7-3-5-12)14(2)11(16)18-8-4-6-13/h9H,3-8H2,1-2H3.
What are the key properties of 3-chloropropyl 2-[3-chloropropoxycarbonyl(methyl)amino]propanoate?
3-chloropropyl 2-[3-chloropropoxycarbonyl(methyl)amino]propanoate has a molecular weight of 300.18 g/mol, XLogP of 2.24, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloropropyl 2-[3-chloropropoxycarbonyl(methyl)amino]propanoate is sourced from PubChem (CID 91727216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).