ethyl 1-[3-(3-methylphenyl)prop-2-enoyl]pyrrolidine-2-carboxylate

C17H21NO3 — CID 76912440

IUPACethyl 1-[3-(3-methylphenyl)prop-2-enoyl]pyrrolidine-2-carboxylate
SMILESCCOC(=O)C1CCCN1C(=O)C=Cc1cccc(C)c1
InChIInChI=1S/C17H21NO3/c1-3-21-17(20)15-8-5-11-18(15)16(19)10-9-14-7-4-6-13(2)12-14/h4,6-7,9-10,12,15H,3,5,8,11H2,1-2H3
InChIKeyVIUOFMOZPFGQDR-UHFFFAOYSA-N
MW287.36 g/mol
LogP2.56
Rot. Bonds4

About ethyl 1-[3-(3-methylphenyl)prop-2-enoyl]pyrrolidine-2-carboxylate

ethyl 1-[3-(3-methylphenyl)prop-2-enoyl]pyrrolidine-2-carboxylate (PubChem CID 76912440) has the molecular formula C17H21NO3 and a molecular weight of 287.36 g/mol. Its IUPAC name is ethyl 1-[3-(3-methylphenyl)prop-2-enoyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-[3-(3-methylphenyl)prop-2-enoyl]pyrrolidine-2-carboxylate
PubChem CID76912440
Molecular FormulaC17H21NO3
Molecular Weight287.36 g/mol
Exact Mass287.15
IUPAC Nameethyl 1-[3-(3-methylphenyl)prop-2-enoyl]pyrrolidine-2-carboxylate
SMILESCCOC(=O)C1CCCN1C(=O)C=Cc1cccc(C)c1
InChIInChI=1S/C17H21NO3/c1-3-21-17(20)15-8-5-11-18(15)16(19)10-9-14-7-4-6-13(2)12-14/h4,6-7,9-10,12,15H,3,5,8,11H2,1-2H3
InChIKeyVIUOFMOZPFGQDR-UHFFFAOYSA-N
XLogP2.56
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethyl 1-[3-(3-methylphenyl)prop-2-enoyl]pyrrolidine-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 1-(3-phenylprop-2-enoyl)pyrrolidine-2-carboxylate
CID 4266846
ethyl 1-(3-naphthalen-1-ylprop-2-enoyl)pyrrolidine-2-carboxylate
CID 3943281
1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-(3-methylphenyl)prop-2-en-1-one
CID 79029144
methyl 1-[(E)-3-(3-fluorophenyl)prop-2-enoyl]pyrrolidine-2-carboxylate
CID 43410235
methyl 1-[(E)-3-(3-bromophenyl)prop-2-enoyl]pyrrolidine-2-carboxylate
CID 43410247
1-[2-(3-hydroxypropyl)pyrrolidin-1-yl]-3-(3-methylphenyl)prop-2-en-1-one
CID 76944034
ethyl 1-[(E)-3-(furan-2-yl)prop-2-enoyl]piperidine-2-carboxylate
CID 78987166
(2R)-1-[3-(3-methoxyphenyl)prop-2-enoyl]pyrrolidine-2-carboxylic acid
CID 78922252
(E)-3-(3-aminophenyl)-1-(2-ethylpyrrolidin-1-yl)prop-2-en-1-one
CID 113290869
ethyl 1-(4,4,4-trifluoro-3-methylbut-2-enoyl)pyrrolidine-2-carboxylate
CID 123554694
ethyl (2S)-1-[(E)-3-[4-[4-(diaminomethylideneamino)phenoxy]carbonylphenyl]prop-2-enoyl]pyrrolidine-2-carboxylate
CID 12050601
ethyl 4-[(E)-3-(3-nitrophenyl)prop-2-enoyl]thiomorpholine-3-carboxylate
CID 18146571

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[3-(3-methylphenyl)prop-2-enoyl]pyrrolidine-2-carboxylate?
The IUPAC name of ethyl 1-[3-(3-methylphenyl)prop-2-enoyl]pyrrolidine-2-carboxylate (CID 76912440) is ethyl 1-[3-(3-methylphenyl)prop-2-enoyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for ethyl 1-[3-(3-methylphenyl)prop-2-enoyl]pyrrolidine-2-carboxylate?
The canonical SMILES for ethyl 1-[3-(3-methylphenyl)prop-2-enoyl]pyrrolidine-2-carboxylate is CCOC(=O)C1CCCN1C(=O)C=Cc1cccc(C)c1.
What is the InChIKey of ethyl 1-[3-(3-methylphenyl)prop-2-enoyl]pyrrolidine-2-carboxylate?
The InChIKey is VIUOFMOZPFGQDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO3/c1-3-21-17(20)15-8-5-11-18(15)16(19)10-9-14-7-4-6-13(2)12-14/h4,6-7,9-10,12,15H,3,5,8,11H2,1-2H3.
What are the key properties of ethyl 1-[3-(3-methylphenyl)prop-2-enoyl]pyrrolidine-2-carboxylate?
ethyl 1-[3-(3-methylphenyl)prop-2-enoyl]pyrrolidine-2-carboxylate has a molecular weight of 287.36 g/mol, XLogP of 2.56, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[3-(3-methylphenyl)prop-2-enoyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 76912440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).