[2-oxo-2-(1-phenylethylamino)ethyl] 2,2-dichloro-1-methylcyclopropane-1-carboxylate

C15H17Cl2NO3 — CID 3577083

IUPAC[2-oxo-2-(1-phenylethylamino)ethyl] 2,2-dichloro-1-methylcyclopropane-1-carboxylate
SMILESCC(NC(=O)COC(=O)C1(C)CC1(Cl)Cl)c1ccccc1
InChIInChI=1S/C15H17Cl2NO3/c1-10(11-6-4-3-5-7-11)18-12(19)8-21-13(20)14(2)9-15(14,16)17/h3-7,10H,8-9H2,1-2H3,(H,18,19)
InChIKeyDANOJFVEMKZPIV-UHFFFAOYSA-N
MW330.21 g/mol
LogP2.99
Rot. Bonds5

About [2-oxo-2-(1-phenylethylamino)ethyl] 2,2-dichloro-1-methylcyclopropane-1-carboxylate

[2-oxo-2-(1-phenylethylamino)ethyl] 2,2-dichloro-1-methylcyclopropane-1-carboxylate (PubChem CID 3577083) has the molecular formula C15H17Cl2NO3 and a molecular weight of 330.21 g/mol. Its IUPAC name is [2-oxo-2-(1-phenylethylamino)ethyl] 2,2-dichloro-1-methylcyclopropane-1-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(1-phenylethylamino)ethyl] 2,2-dichloro-1-methylcyclopropane-1-carboxylate
PubChem CID3577083
Molecular FormulaC15H17Cl2NO3
Molecular Weight330.21 g/mol
Exact Mass329.06
IUPAC Name[2-oxo-2-(1-phenylethylamino)ethyl] 2,2-dichloro-1-methylcyclopropane-1-carboxylate
SMILESCC(NC(=O)COC(=O)C1(C)CC1(Cl)Cl)c1ccccc1
InChIInChI=1S/C15H17Cl2NO3/c1-10(11-6-4-3-5-7-11)18-12(19)8-21-13(20)14(2)9-15(14,16)17/h3-7,10H,8-9H2,1-2H3,(H,18,19)
InChIKeyDANOJFVEMKZPIV-UHFFFAOYSA-N
XLogP2.99
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.21
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(1-phenylethylamino)ethyl] 2,2-dichloro-1-methylcyclopropane-1-carboxylate?
The IUPAC name of [2-oxo-2-(1-phenylethylamino)ethyl] 2,2-dichloro-1-methylcyclopropane-1-carboxylate (CID 3577083) is [2-oxo-2-(1-phenylethylamino)ethyl] 2,2-dichloro-1-methylcyclopropane-1-carboxylate.
What is the SMILES notation for [2-oxo-2-(1-phenylethylamino)ethyl] 2,2-dichloro-1-methylcyclopropane-1-carboxylate?
The canonical SMILES for [2-oxo-2-(1-phenylethylamino)ethyl] 2,2-dichloro-1-methylcyclopropane-1-carboxylate is CC(NC(=O)COC(=O)C1(C)CC1(Cl)Cl)c1ccccc1.
What is the InChIKey of [2-oxo-2-(1-phenylethylamino)ethyl] 2,2-dichloro-1-methylcyclopropane-1-carboxylate?
The InChIKey is DANOJFVEMKZPIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17Cl2NO3/c1-10(11-6-4-3-5-7-11)18-12(19)8-21-13(20)14(2)9-15(14,16)17/h3-7,10H,8-9H2,1-2H3,(H,18,19).
What are the key properties of [2-oxo-2-(1-phenylethylamino)ethyl] 2,2-dichloro-1-methylcyclopropane-1-carboxylate?
[2-oxo-2-(1-phenylethylamino)ethyl] 2,2-dichloro-1-methylcyclopropane-1-carboxylate has a molecular weight of 330.21 g/mol, XLogP of 2.99, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(1-phenylethylamino)ethyl] 2,2-dichloro-1-methylcyclopropane-1-carboxylate is sourced from PubChem (CID 3577083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).