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

C14H26ClNO4 — CID 91727204

IUPAChexyl 2-[3-chloropropoxycarbonyl(methyl)amino]propanoate
SMILESCCCCCCOC(=O)C(C)N(C)C(=O)OCCCCl
InChIInChI=1S/C14H26ClNO4/c1-4-5-6-7-10-19-13(17)12(2)16(3)14(18)20-11-8-9-15/h12H,4-11H2,1-3H3
InChIKeyALVHZDRXLQHAQG-UHFFFAOYSA-N
MW307.82 g/mol
LogP3.20
Rot. Bonds10

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

hexyl 2-[3-chloropropoxycarbonyl(methyl)amino]propanoate (PubChem CID 91727204) has the molecular formula C14H26ClNO4 and a molecular weight of 307.82 g/mol. Its IUPAC name is hexyl 2-[3-chloropropoxycarbonyl(methyl)amino]propanoate.

Molecular Properties

Compound Namehexyl 2-[3-chloropropoxycarbonyl(methyl)amino]propanoate
PubChem CID91727204
Molecular FormulaC14H26ClNO4
Molecular Weight307.82 g/mol
Exact Mass307.16
IUPAC Namehexyl 2-[3-chloropropoxycarbonyl(methyl)amino]propanoate
SMILESCCCCCCOC(=O)C(C)N(C)C(=O)OCCCCl
InChIInChI=1S/C14H26ClNO4/c1-4-5-6-7-10-19-13(17)12(2)16(3)14(18)20-11-8-9-15/h12H,4-11H2,1-3H3
InChIKeyALVHZDRXLQHAQG-UHFFFAOYSA-N
XLogP3.20
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.82
LogP ≤ 53.20
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'}

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Related Compounds

octadecyl 2-[hexoxycarbonyl(methyl)amino]propanoate
CID 91729786
octyl 2-[hexoxycarbonyl(methyl)amino]propanoate
CID 91729777
tetradecyl 2-[hexoxycarbonyl(methyl)amino]propanoate
CID 91729783
undecyl 2-[decoxycarbonyl(methyl)amino]propanoate
CID 91737902
decyl 2-[butoxycarbonyl(methyl)amino]propanoate
CID 91722884
3-chloropropyl 2-[3-chloropropoxycarbonyl(methyl)amino]propanoate
CID 91727216
decyl 2-[methyl(propoxycarbonyl)amino]propanoate
CID 91718697
pentyl 2-[2-[2-chloroethoxycarbonyl(methyl)amino]propanoyl-methylamino]propanoate
CID 91724112
pentadecyl (2S)-2-[3-chloropropoxycarbonyl(methyl)amino]-4-methylpentanoate
CID 91735657
decyl 2-[(3-chloro-2-methylpropoxy)carbonyl-methylamino]propanoate
CID 91731593
octadecyl 2-[methyl(2-methylpropoxycarbonyl)amino]propanoate
CID 91722858
butyl 2-[2-[2-chloroethoxycarbonyl(methyl)amino]propanoyl-methylamino]propanoate
CID 91724108

Frequently Asked Questions

What is the IUPAC name of hexyl 2-[3-chloropropoxycarbonyl(methyl)amino]propanoate?
The IUPAC name of hexyl 2-[3-chloropropoxycarbonyl(methyl)amino]propanoate (CID 91727204) is hexyl 2-[3-chloropropoxycarbonyl(methyl)amino]propanoate.
What is the SMILES notation for hexyl 2-[3-chloropropoxycarbonyl(methyl)amino]propanoate?
The canonical SMILES for hexyl 2-[3-chloropropoxycarbonyl(methyl)amino]propanoate is CCCCCCOC(=O)C(C)N(C)C(=O)OCCCCl.
What is the InChIKey of hexyl 2-[3-chloropropoxycarbonyl(methyl)amino]propanoate?
The InChIKey is ALVHZDRXLQHAQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26ClNO4/c1-4-5-6-7-10-19-13(17)12(2)16(3)14(18)20-11-8-9-15/h12H,4-11H2,1-3H3.
What are the key properties of hexyl 2-[3-chloropropoxycarbonyl(methyl)amino]propanoate?
hexyl 2-[3-chloropropoxycarbonyl(methyl)amino]propanoate has a molecular weight of 307.82 g/mol, XLogP of 3.20, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl 2-[3-chloropropoxycarbonyl(methyl)amino]propanoate is sourced from PubChem (CID 91727204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).