methyl 3-[2-chloropropanoyl(2,2,2-trifluoroethyl)amino]propanoate

C9H13ClF3NO3 — CID 54875687

IUPACmethyl 3-[2-chloropropanoyl(2,2,2-trifluoroethyl)amino]propanoate
SMILESCOC(=O)CCN(CC(F)(F)F)C(=O)C(C)Cl
InChIInChI=1S/C9H13ClF3NO3/c1-6(10)8(16)14(5-9(11,12)13)4-3-7(15)17-2/h6H,3-5H2,1-2H3
InChIKeyGRXVZZNBMGEMTA-UHFFFAOYSA-N
MW275.65 g/mol
LogP1.57
Rot. Bonds5

About methyl 3-[2-chloropropanoyl(2,2,2-trifluoroethyl)amino]propanoate

methyl 3-[2-chloropropanoyl(2,2,2-trifluoroethyl)amino]propanoate (PubChem CID 54875687) has the molecular formula C9H13ClF3NO3 and a molecular weight of 275.65 g/mol. Its IUPAC name is methyl 3-[2-chloropropanoyl(2,2,2-trifluoroethyl)amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[2-chloropropanoyl(2,2,2-trifluoroethyl)amino]propanoate
PubChem CID54875687
Molecular FormulaC9H13ClF3NO3
Molecular Weight275.65 g/mol
Exact Mass275.05
IUPAC Namemethyl 3-[2-chloropropanoyl(2,2,2-trifluoroethyl)amino]propanoate
SMILESCOC(=O)CCN(CC(F)(F)F)C(=O)C(C)Cl
InChIInChI=1S/C9H13ClF3NO3/c1-6(10)8(16)14(5-9(11,12)13)4-3-7(15)17-2/h6H,3-5H2,1-2H3
InChIKeyGRXVZZNBMGEMTA-UHFFFAOYSA-N
XLogP1.57
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.65
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[[(2S)-2-amino-3-methylpentanoyl]-(2,2,2-trifluoroethyl)amino]propanoate
CID 61172693
methyl 3-[2-chloropropanoyl(2-methoxyethyl)amino]propanoate
CID 115534206
methyl 3-[[(2S)-2-amino-4-methylsulfanylbutanoyl]-(2,2,2-trifluoroethyl)amino]propanoate
CID 61164154
3-[(3-methoxy-3-oxopropyl)-(2,2,2-trifluoroethyl)amino]-3-oxopropanoic acid
CID 55049303
methyl 3-[butanoyl(2,2,2-trifluoroethyl)amino]propanoate
CID 60794156
methyl 3-[cyclopropanecarbonyl(2,2,2-trifluoroethyl)amino]propanoate
CID 60794433
4-[(3-methoxy-3-oxopropyl)-(2,2,2-trifluoroethyl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid
CID 76992609
methyl 3-[(4-amino-3-methoxybutanoyl)-(2,2,2-trifluoroethyl)amino]propanoate
CID 103155182
methyl 3-[(2-chloro-2-fluoroacetyl)-(2-methylpropyl)amino]propanoate
CID 166334711
methyl 3-[(4-methylpiperidine-4-carbonyl)-(2,2,2-trifluoroethyl)amino]propanoate
CID 63122134
methyl 3-[(4-aminooxolane-3-carbonyl)-(2,2,2-trifluoroethyl)amino]propanoate
CID 66236037
methyl 3-[[1-(aminomethyl)cyclobutanecarbonyl]-(2,2,2-trifluoroethyl)amino]propanoate
CID 115448091

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-chloropropanoyl(2,2,2-trifluoroethyl)amino]propanoate?
The IUPAC name of methyl 3-[2-chloropropanoyl(2,2,2-trifluoroethyl)amino]propanoate (CID 54875687) is methyl 3-[2-chloropropanoyl(2,2,2-trifluoroethyl)amino]propanoate.
What is the SMILES notation for methyl 3-[2-chloropropanoyl(2,2,2-trifluoroethyl)amino]propanoate?
The canonical SMILES for methyl 3-[2-chloropropanoyl(2,2,2-trifluoroethyl)amino]propanoate is COC(=O)CCN(CC(F)(F)F)C(=O)C(C)Cl.
What is the InChIKey of methyl 3-[2-chloropropanoyl(2,2,2-trifluoroethyl)amino]propanoate?
The InChIKey is GRXVZZNBMGEMTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13ClF3NO3/c1-6(10)8(16)14(5-9(11,12)13)4-3-7(15)17-2/h6H,3-5H2,1-2H3.
What are the key properties of methyl 3-[2-chloropropanoyl(2,2,2-trifluoroethyl)amino]propanoate?
methyl 3-[2-chloropropanoyl(2,2,2-trifluoroethyl)amino]propanoate has a molecular weight of 275.65 g/mol, XLogP of 1.57, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-chloropropanoyl(2,2,2-trifluoroethyl)amino]propanoate is sourced from PubChem (CID 54875687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).