ethyl 2-[(E)-2-(4-chloro-2-propanoylphenyl)ethenyl]-5-methylpyrrolidine-1-carboxylate

C19H24ClNO3 — CID 89049493

IUPACethyl 2-[(E)-2-(4-chloro-2-propanoylphenyl)ethenyl]-5-methylpyrrolidine-1-carboxylate
SMILESCCOC(=O)N1C(C)CCC1/C=C/c1ccc(Cl)cc1C(=O)CC
InChIInChI=1S/C19H24ClNO3/c1-4-18(22)17-12-15(20)9-7-14(17)8-11-16-10-6-13(3)21(16)19(23)24-5-2/h7-9,11-13,16H,4-6,10H2,1-3H3/b11-8+
InChIKeyHYGZIMGDXHJITN-DHZHZOJOSA-N
MW349.86 g/mol
LogP4.96
Rot. Bonds5

About ethyl 2-[(E)-2-(4-chloro-2-propanoylphenyl)ethenyl]-5-methylpyrrolidine-1-carboxylate

ethyl 2-[(E)-2-(4-chloro-2-propanoylphenyl)ethenyl]-5-methylpyrrolidine-1-carboxylate (PubChem CID 89049493) has the molecular formula C19H24ClNO3 and a molecular weight of 349.86 g/mol. Its IUPAC name is ethyl 2-[(E)-2-(4-chloro-2-propanoylphenyl)ethenyl]-5-methylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(E)-2-(4-chloro-2-propanoylphenyl)ethenyl]-5-methylpyrrolidine-1-carboxylate
PubChem CID89049493
Molecular FormulaC19H24ClNO3
Molecular Weight349.86 g/mol
Exact Mass349.14
IUPAC Nameethyl 2-[(E)-2-(4-chloro-2-propanoylphenyl)ethenyl]-5-methylpyrrolidine-1-carboxylate
SMILESCCOC(=O)N1C(C)CCC1/C=C/c1ccc(Cl)cc1C(=O)CC
InChIInChI=1S/C19H24ClNO3/c1-4-18(22)17-12-15(20)9-7-14(17)8-11-16-10-6-13(3)21(16)19(23)24-5-2/h7-9,11-13,16H,4-6,10H2,1-3H3/b11-8+
InChIKeyHYGZIMGDXHJITN-DHZHZOJOSA-N
XLogP4.96
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.86
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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ethyl (1R,5S)-3-(4-chlorophenyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(E)-2-(4-chloro-2-propanoylphenyl)ethenyl]-5-methylpyrrolidine-1-carboxylate?
The IUPAC name of ethyl 2-[(E)-2-(4-chloro-2-propanoylphenyl)ethenyl]-5-methylpyrrolidine-1-carboxylate (CID 89049493) is ethyl 2-[(E)-2-(4-chloro-2-propanoylphenyl)ethenyl]-5-methylpyrrolidine-1-carboxylate.
What is the SMILES notation for ethyl 2-[(E)-2-(4-chloro-2-propanoylphenyl)ethenyl]-5-methylpyrrolidine-1-carboxylate?
The canonical SMILES for ethyl 2-[(E)-2-(4-chloro-2-propanoylphenyl)ethenyl]-5-methylpyrrolidine-1-carboxylate is CCOC(=O)N1C(C)CCC1/C=C/c1ccc(Cl)cc1C(=O)CC.
What is the InChIKey of ethyl 2-[(E)-2-(4-chloro-2-propanoylphenyl)ethenyl]-5-methylpyrrolidine-1-carboxylate?
The InChIKey is HYGZIMGDXHJITN-DHZHZOJOSA-N. The full InChI is InChI=1S/C19H24ClNO3/c1-4-18(22)17-12-15(20)9-7-14(17)8-11-16-10-6-13(3)21(16)19(23)24-5-2/h7-9,11-13,16H,4-6,10H2,1-3H3/b11-8+.
What are the key properties of ethyl 2-[(E)-2-(4-chloro-2-propanoylphenyl)ethenyl]-5-methylpyrrolidine-1-carboxylate?
ethyl 2-[(E)-2-(4-chloro-2-propanoylphenyl)ethenyl]-5-methylpyrrolidine-1-carboxylate has a molecular weight of 349.86 g/mol, XLogP of 4.96, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(E)-2-(4-chloro-2-propanoylphenyl)ethenyl]-5-methylpyrrolidine-1-carboxylate is sourced from PubChem (CID 89049493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).