methyl 4-[3-(2,2-difluoroethoxy)propanoyl-methylamino]butanoate

C11H19F2NO4 — CID 103209822

IUPACmethyl 4-[3-(2,2-difluoroethoxy)propanoyl-methylamino]butanoate
SMILESCOC(=O)CCCN(C)C(=O)CCOCC(F)F
InChIInChI=1S/C11H19F2NO4/c1-14(6-3-4-11(16)17-2)10(15)5-7-18-8-9(12)13/h9H,3-8H2,1-2H3
InChIKeyJMRKKDMMWRVFQT-UHFFFAOYSA-N
MW267.27 g/mol
LogP1.07
Rot. Bonds9

About methyl 4-[3-(2,2-difluoroethoxy)propanoyl-methylamino]butanoate

methyl 4-[3-(2,2-difluoroethoxy)propanoyl-methylamino]butanoate (PubChem CID 103209822) has the molecular formula C11H19F2NO4 and a molecular weight of 267.27 g/mol. Its IUPAC name is methyl 4-[3-(2,2-difluoroethoxy)propanoyl-methylamino]butanoate.

Molecular Properties

Compound Namemethyl 4-[3-(2,2-difluoroethoxy)propanoyl-methylamino]butanoate
PubChem CID103209822
Molecular FormulaC11H19F2NO4
Molecular Weight267.27 g/mol
Exact Mass267.13
IUPAC Namemethyl 4-[3-(2,2-difluoroethoxy)propanoyl-methylamino]butanoate
SMILESCOC(=O)CCCN(C)C(=O)CCOCC(F)F
InChIInChI=1S/C11H19F2NO4/c1-14(6-3-4-11(16)17-2)10(15)5-7-18-8-9(12)13/h9H,3-8H2,1-2H3
InChIKeyJMRKKDMMWRVFQT-UHFFFAOYSA-N
XLogP1.07
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.27
LogP ≤ 51.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-(2,2-difluoroethoxy)propanoyl-methylamino]butanoate?
The IUPAC name of methyl 4-[3-(2,2-difluoroethoxy)propanoyl-methylamino]butanoate (CID 103209822) is methyl 4-[3-(2,2-difluoroethoxy)propanoyl-methylamino]butanoate.
What is the SMILES notation for methyl 4-[3-(2,2-difluoroethoxy)propanoyl-methylamino]butanoate?
The canonical SMILES for methyl 4-[3-(2,2-difluoroethoxy)propanoyl-methylamino]butanoate is COC(=O)CCCN(C)C(=O)CCOCC(F)F.
What is the InChIKey of methyl 4-[3-(2,2-difluoroethoxy)propanoyl-methylamino]butanoate?
The InChIKey is JMRKKDMMWRVFQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19F2NO4/c1-14(6-3-4-11(16)17-2)10(15)5-7-18-8-9(12)13/h9H,3-8H2,1-2H3.
What are the key properties of methyl 4-[3-(2,2-difluoroethoxy)propanoyl-methylamino]butanoate?
methyl 4-[3-(2,2-difluoroethoxy)propanoyl-methylamino]butanoate has a molecular weight of 267.27 g/mol, XLogP of 1.07, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-(2,2-difluoroethoxy)propanoyl-methylamino]butanoate is sourced from PubChem (CID 103209822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).