decyl 2-[(3-chloro-2-methylpropoxy)carbonyl-methylamino]propanoate

C19H36ClNO4 — CID 91731593

IUPACdecyl 2-[(3-chloro-2-methylpropoxy)carbonyl-methylamino]propanoate
SMILESCCCCCCCCCCOC(=O)C(C)N(C)C(=O)OCC(C)CCl
InChIInChI=1S/C19H36ClNO4/c1-5-6-7-8-9-10-11-12-13-24-18(22)17(3)21(4)19(23)25-15-16(2)14-20/h16-17H,5-15H2,1-4H3
InChIKeySTGRGNRYPKIAJH-UHFFFAOYSA-N
MW377.95 g/mol
LogP5.00
Rot. Bonds14

About decyl 2-[(3-chloro-2-methylpropoxy)carbonyl-methylamino]propanoate

decyl 2-[(3-chloro-2-methylpropoxy)carbonyl-methylamino]propanoate (PubChem CID 91731593) has the molecular formula C19H36ClNO4 and a molecular weight of 377.95 g/mol. Its IUPAC name is decyl 2-[(3-chloro-2-methylpropoxy)carbonyl-methylamino]propanoate.

Molecular Properties

Compound Namedecyl 2-[(3-chloro-2-methylpropoxy)carbonyl-methylamino]propanoate
PubChem CID91731593
Molecular FormulaC19H36ClNO4
Molecular Weight377.95 g/mol
Exact Mass377.23
IUPAC Namedecyl 2-[(3-chloro-2-methylpropoxy)carbonyl-methylamino]propanoate
SMILESCCCCCCCCCCOC(=O)C(C)N(C)C(=O)OCC(C)CCl
InChIInChI=1S/C19H36ClNO4/c1-5-6-7-8-9-10-11-12-13-24-18(22)17(3)21(4)19(23)25-15-16(2)14-20/h16-17H,5-15H2,1-4H3
InChIKeySTGRGNRYPKIAJH-UHFFFAOYSA-N
XLogP5.00
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.95
LogP ≤ 55.00
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-[methyl(2-methylpropoxycarbonyl)amino]propanoate
CID 91722858
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
hexyl 2-[3-chloropropoxycarbonyl(methyl)amino]propanoate
CID 91727204
decyl 2-[butoxycarbonyl(methyl)amino]propanoate
CID 91722884
decyl 2-[methyl(propoxycarbonyl)amino]propanoate
CID 91718697
pentadecyl 2-[methyl(prop-2-ynoxycarbonyl)amino]propanoate
CID 91716793
undecyl 2-[but-2-ynoxycarbonyl(methyl)amino]propanoate
CID 91721420
octyl 2-[but-2-ynoxycarbonyl(methyl)amino]propanoate
CID 91721417
pentyl 2-[2-[2-chloroethoxycarbonyl(methyl)amino]propanoyl-methylamino]propanoate
CID 91724112

Frequently Asked Questions

What is the IUPAC name of decyl 2-[(3-chloro-2-methylpropoxy)carbonyl-methylamino]propanoate?
The IUPAC name of decyl 2-[(3-chloro-2-methylpropoxy)carbonyl-methylamino]propanoate (CID 91731593) is decyl 2-[(3-chloro-2-methylpropoxy)carbonyl-methylamino]propanoate.
What is the SMILES notation for decyl 2-[(3-chloro-2-methylpropoxy)carbonyl-methylamino]propanoate?
The canonical SMILES for decyl 2-[(3-chloro-2-methylpropoxy)carbonyl-methylamino]propanoate is CCCCCCCCCCOC(=O)C(C)N(C)C(=O)OCC(C)CCl.
What is the InChIKey of decyl 2-[(3-chloro-2-methylpropoxy)carbonyl-methylamino]propanoate?
The InChIKey is STGRGNRYPKIAJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H36ClNO4/c1-5-6-7-8-9-10-11-12-13-24-18(22)17(3)21(4)19(23)25-15-16(2)14-20/h16-17H,5-15H2,1-4H3.
What are the key properties of decyl 2-[(3-chloro-2-methylpropoxy)carbonyl-methylamino]propanoate?
decyl 2-[(3-chloro-2-methylpropoxy)carbonyl-methylamino]propanoate has a molecular weight of 377.95 g/mol, XLogP of 5.00, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for decyl 2-[(3-chloro-2-methylpropoxy)carbonyl-methylamino]propanoate is sourced from PubChem (CID 91731593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).