ethyl 1-(3-phenylprop-2-enoyl)pyrrolidine-2-carboxylate

C16H19NO3 — CID 4266846

IUPACethyl 1-(3-phenylprop-2-enoyl)pyrrolidine-2-carboxylate
SMILESCCOC(=O)C1CCCN1C(=O)C=Cc1ccccc1
InChIInChI=1S/C16H19NO3/c1-2-20-16(19)14-9-6-12-17(14)15(18)11-10-13-7-4-3-5-8-13/h3-5,7-8,10-11,14H,2,6,9,12H2,1H3
InChIKeyXTNYNPAJLCCFCS-UHFFFAOYSA-N
MW273.33 g/mol
LogP2.25
Rot. Bonds4

About ethyl 1-(3-phenylprop-2-enoyl)pyrrolidine-2-carboxylate

ethyl 1-(3-phenylprop-2-enoyl)pyrrolidine-2-carboxylate (PubChem CID 4266846) has the molecular formula C16H19NO3 and a molecular weight of 273.33 g/mol. Its IUPAC name is ethyl 1-(3-phenylprop-2-enoyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-(3-phenylprop-2-enoyl)pyrrolidine-2-carboxylate
PubChem CID4266846
Molecular FormulaC16H19NO3
Molecular Weight273.33 g/mol
Exact Mass273.14
IUPAC Nameethyl 1-(3-phenylprop-2-enoyl)pyrrolidine-2-carboxylate
SMILESCCOC(=O)C1CCCN1C(=O)C=Cc1ccccc1
InChIInChI=1S/C16H19NO3/c1-2-20-16(19)14-9-6-12-17(14)15(18)11-10-13-7-4-3-5-8-13/h3-5,7-8,10-11,14H,2,6,9,12H2,1H3
InChIKeyXTNYNPAJLCCFCS-UHFFFAOYSA-N
XLogP2.25
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 1-[3-(3-methylphenyl)prop-2-enoyl]pyrrolidine-2-carboxylate
CID 76912440
ethyl 1-(3-naphthalen-1-ylprop-2-enoyl)pyrrolidine-2-carboxylate
CID 3943281
ethyl 1-[(E)-3-(furan-2-yl)prop-2-enoyl]piperidine-2-carboxylate
CID 78987166
ethyl (2S)-1-[(E)-3-[4-[4-(diaminomethylideneamino)phenoxy]carbonylphenyl]prop-2-enoyl]pyrrolidine-2-carboxylate
CID 12050601
(E)-1-[2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-3-phenylprop-2-en-1-one
CID 13430534
methyl 1-[(E)-3-(4-aminophenyl)prop-2-enoyl]piperidine-2-carboxylate
CID 115343233
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
ethyl 1-propanoylpyrrolidine-2-carboxylate
CID 11845503
1-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]pyrrolidine-2-carboxylic acid
CID 24691683
ethyl (2S)-1-(2-chlorobenzoyl)pyrrolidine-2-carboxylate
CID 71431618
ethyl 4-(3-phenylprop-2-enoyl)piperazine-1-carboxylate
CID 3334141

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(3-phenylprop-2-enoyl)pyrrolidine-2-carboxylate?
The IUPAC name of ethyl 1-(3-phenylprop-2-enoyl)pyrrolidine-2-carboxylate (CID 4266846) is ethyl 1-(3-phenylprop-2-enoyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for ethyl 1-(3-phenylprop-2-enoyl)pyrrolidine-2-carboxylate?
The canonical SMILES for ethyl 1-(3-phenylprop-2-enoyl)pyrrolidine-2-carboxylate is CCOC(=O)C1CCCN1C(=O)C=Cc1ccccc1.
What is the InChIKey of ethyl 1-(3-phenylprop-2-enoyl)pyrrolidine-2-carboxylate?
The InChIKey is XTNYNPAJLCCFCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO3/c1-2-20-16(19)14-9-6-12-17(14)15(18)11-10-13-7-4-3-5-8-13/h3-5,7-8,10-11,14H,2,6,9,12H2,1H3.
What are the key properties of ethyl 1-(3-phenylprop-2-enoyl)pyrrolidine-2-carboxylate?
ethyl 1-(3-phenylprop-2-enoyl)pyrrolidine-2-carboxylate has a molecular weight of 273.33 g/mol, XLogP of 2.25, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(3-phenylprop-2-enoyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 4266846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).