ethyl 2-benzoyl-3-(carbamoylamino)-4,4,4-trichlorobutanoate

C14H15Cl3N2O4 — CID 102170302

IUPACethyl 2-benzoyl-3-(carbamoylamino)-4,4,4-trichlorobutanoate
SMILESCCOC(=O)C(C(=O)c1ccccc1)C(NC(N)=O)C(Cl)(Cl)Cl
InChIInChI=1S/C14H15Cl3N2O4/c1-2-23-12(21)9(10(20)8-6-4-3-5-7-8)11(14(15,16)17)19-13(18)22/h3-7,9,11H,2H2,1H3,(H3,18,19,22)
InChIKeyBUUFZMGZHKBEES-UHFFFAOYSA-N
MW381.64 g/mol
LogP2.46
Rot. Bonds6

About ethyl 2-benzoyl-3-(carbamoylamino)-4,4,4-trichlorobutanoate

ethyl 2-benzoyl-3-(carbamoylamino)-4,4,4-trichlorobutanoate (PubChem CID 102170302) has the molecular formula C14H15Cl3N2O4 and a molecular weight of 381.64 g/mol. Its IUPAC name is ethyl 2-benzoyl-3-(carbamoylamino)-4,4,4-trichlorobutanoate.

Molecular Properties

Compound Nameethyl 2-benzoyl-3-(carbamoylamino)-4,4,4-trichlorobutanoate
PubChem CID102170302
Molecular FormulaC14H15Cl3N2O4
Molecular Weight381.64 g/mol
Exact Mass380.01
IUPAC Nameethyl 2-benzoyl-3-(carbamoylamino)-4,4,4-trichlorobutanoate
SMILESCCOC(=O)C(C(=O)c1ccccc1)C(NC(N)=O)C(Cl)(Cl)Cl
InChIInChI=1S/C14H15Cl3N2O4/c1-2-23-12(21)9(10(20)8-6-4-3-5-7-8)11(14(15,16)17)19-13(18)22/h3-7,9,11H,2H2,1H3,(H3,18,19,22)
InChIKeyBUUFZMGZHKBEES-UHFFFAOYSA-N
XLogP2.46
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.64
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

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ethyl (2R)-2-fluoro-3-oxo-3-phenylpropanoate
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ethyl (Z,3R)-2-benzoyl-4-oxo-3,6-diphenylhept-5-enoate
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ethyl 2-(carbamoylamino)-2-phenoxyacetate
CID 154269905
diethyl 2-[2,2,2-trichloro-1-(4-chloroanilino)ethyl]propanedioate
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Frequently Asked Questions

What is the IUPAC name of ethyl 2-benzoyl-3-(carbamoylamino)-4,4,4-trichlorobutanoate?
The IUPAC name of ethyl 2-benzoyl-3-(carbamoylamino)-4,4,4-trichlorobutanoate (CID 102170302) is ethyl 2-benzoyl-3-(carbamoylamino)-4,4,4-trichlorobutanoate.
What is the SMILES notation for ethyl 2-benzoyl-3-(carbamoylamino)-4,4,4-trichlorobutanoate?
The canonical SMILES for ethyl 2-benzoyl-3-(carbamoylamino)-4,4,4-trichlorobutanoate is CCOC(=O)C(C(=O)c1ccccc1)C(NC(N)=O)C(Cl)(Cl)Cl.
What is the InChIKey of ethyl 2-benzoyl-3-(carbamoylamino)-4,4,4-trichlorobutanoate?
The InChIKey is BUUFZMGZHKBEES-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15Cl3N2O4/c1-2-23-12(21)9(10(20)8-6-4-3-5-7-8)11(14(15,16)17)19-13(18)22/h3-7,9,11H,2H2,1H3,(H3,18,19,22).
What are the key properties of ethyl 2-benzoyl-3-(carbamoylamino)-4,4,4-trichlorobutanoate?
ethyl 2-benzoyl-3-(carbamoylamino)-4,4,4-trichlorobutanoate has a molecular weight of 381.64 g/mol, XLogP of 2.46, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-benzoyl-3-(carbamoylamino)-4,4,4-trichlorobutanoate is sourced from PubChem (CID 102170302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).