ethyl 3-[[4-(4-chlorophenyl)-4-oxobutanoyl]-cyclopropylamino]-2-methylpropanoate

C19H24ClNO4 — CID 84558739

IUPACethyl 3-[[4-(4-chlorophenyl)-4-oxobutanoyl]-cyclopropylamino]-2-methylpropanoate
SMILESCCOC(=O)C(C)CN(C(=O)CCC(=O)c1ccc(Cl)cc1)C1CC1
InChIInChI=1S/C19H24ClNO4/c1-3-25-19(24)13(2)12-21(16-8-9-16)18(23)11-10-17(22)14-4-6-15(20)7-5-14/h4-7,13,16H,3,8-12H2,1-2H3
InChIKeyHJHSHBQRNFRUIR-UHFFFAOYSA-N
MW365.86 g/mol
LogP3.49
Rot. Bonds9

About ethyl 3-[[4-(4-chlorophenyl)-4-oxobutanoyl]-cyclopropylamino]-2-methylpropanoate

ethyl 3-[[4-(4-chlorophenyl)-4-oxobutanoyl]-cyclopropylamino]-2-methylpropanoate (PubChem CID 84558739) has the molecular formula C19H24ClNO4 and a molecular weight of 365.86 g/mol. Its IUPAC name is ethyl 3-[[4-(4-chlorophenyl)-4-oxobutanoyl]-cyclopropylamino]-2-methylpropanoate.

Molecular Properties

Compound Nameethyl 3-[[4-(4-chlorophenyl)-4-oxobutanoyl]-cyclopropylamino]-2-methylpropanoate
PubChem CID84558739
Molecular FormulaC19H24ClNO4
Molecular Weight365.86 g/mol
Exact Mass365.14
IUPAC Nameethyl 3-[[4-(4-chlorophenyl)-4-oxobutanoyl]-cyclopropylamino]-2-methylpropanoate
SMILESCCOC(=O)C(C)CN(C(=O)CCC(=O)c1ccc(Cl)cc1)C1CC1
InChIInChI=1S/C19H24ClNO4/c1-3-25-19(24)13(2)12-21(16-8-9-16)18(23)11-10-17(22)14-4-6-15(20)7-5-14/h4-7,13,16H,3,8-12H2,1-2H3
InChIKeyHJHSHBQRNFRUIR-UHFFFAOYSA-N
XLogP3.49
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.86
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[4-(4-chlorophenyl)-4-oxobutanoyl]-cyclopropylamino]-2-methylpropanoate?
The IUPAC name of ethyl 3-[[4-(4-chlorophenyl)-4-oxobutanoyl]-cyclopropylamino]-2-methylpropanoate (CID 84558739) is ethyl 3-[[4-(4-chlorophenyl)-4-oxobutanoyl]-cyclopropylamino]-2-methylpropanoate.
What is the SMILES notation for ethyl 3-[[4-(4-chlorophenyl)-4-oxobutanoyl]-cyclopropylamino]-2-methylpropanoate?
The canonical SMILES for ethyl 3-[[4-(4-chlorophenyl)-4-oxobutanoyl]-cyclopropylamino]-2-methylpropanoate is CCOC(=O)C(C)CN(C(=O)CCC(=O)c1ccc(Cl)cc1)C1CC1.
What is the InChIKey of ethyl 3-[[4-(4-chlorophenyl)-4-oxobutanoyl]-cyclopropylamino]-2-methylpropanoate?
The InChIKey is HJHSHBQRNFRUIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24ClNO4/c1-3-25-19(24)13(2)12-21(16-8-9-16)18(23)11-10-17(22)14-4-6-15(20)7-5-14/h4-7,13,16H,3,8-12H2,1-2H3.
What are the key properties of ethyl 3-[[4-(4-chlorophenyl)-4-oxobutanoyl]-cyclopropylamino]-2-methylpropanoate?
ethyl 3-[[4-(4-chlorophenyl)-4-oxobutanoyl]-cyclopropylamino]-2-methylpropanoate has a molecular weight of 365.86 g/mol, XLogP of 3.49, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[4-(4-chlorophenyl)-4-oxobutanoyl]-cyclopropylamino]-2-methylpropanoate is sourced from PubChem (CID 84558739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).