methyl 1-[(E)-3-(3-fluorophenyl)prop-2-enoyl]pyrrolidine-2-carboxylate

C15H16FNO3 — CID 43410235

IUPACmethyl 1-[(E)-3-(3-fluorophenyl)prop-2-enoyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)C1CCCN1C(=O)/C=C/c1cccc(F)c1
InChIInChI=1S/C15H16FNO3/c1-20-15(19)13-6-3-9-17(13)14(18)8-7-11-4-2-5-12(16)10-11/h2,4-5,7-8,10,13H,3,6,9H2,1H3/b8-7+
InChIKeyXRGKZWDZYMTJNL-BQYQJAHWSA-N
MW277.30 g/mol
LogP2.00
Rot. Bonds3

About methyl 1-[(E)-3-(3-fluorophenyl)prop-2-enoyl]pyrrolidine-2-carboxylate

methyl 1-[(E)-3-(3-fluorophenyl)prop-2-enoyl]pyrrolidine-2-carboxylate (PubChem CID 43410235) has the molecular formula C15H16FNO3 and a molecular weight of 277.30 g/mol. Its IUPAC name is methyl 1-[(E)-3-(3-fluorophenyl)prop-2-enoyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(E)-3-(3-fluorophenyl)prop-2-enoyl]pyrrolidine-2-carboxylate
PubChem CID43410235
Molecular FormulaC15H16FNO3
Molecular Weight277.30 g/mol
Exact Mass277.11
IUPAC Namemethyl 1-[(E)-3-(3-fluorophenyl)prop-2-enoyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)C1CCCN1C(=O)/C=C/c1cccc(F)c1
InChIInChI=1S/C15H16FNO3/c1-20-15(19)13-6-3-9-17(13)14(18)8-7-11-4-2-5-12(16)10-11/h2,4-5,7-8,10,13H,3,6,9H2,1H3/b8-7+
InChIKeyXRGKZWDZYMTJNL-BQYQJAHWSA-N
XLogP2.00
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.30
LogP ≤ 52.00
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

methyl 1-[(E)-3-(3-bromophenyl)prop-2-enoyl]pyrrolidine-2-carboxylate
CID 43410247
1-[3-(3-fluorophenyl)prop-2-enoyl]-N-methylpiperidine-2-carboxamide
CID 71897286
ethyl 1-[3-(3-methylphenyl)prop-2-enoyl]pyrrolidine-2-carboxylate
CID 76912440
methyl 1-[(E)-3-(4-aminophenyl)prop-2-enoyl]piperidine-2-carboxylate
CID 115343233
(2R)-1-[3-(3-methoxyphenyl)prop-2-enoyl]pyrrolidine-2-carboxylic acid
CID 78922252
1-[(E)-3-(3-fluorophenyl)prop-2-enoyl]-4-methylpiperidine-2-carboxylic acid
CID 114421740
(E)-3-(3-fluorophenyl)-1-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]prop-2-en-1-one
CID 102738505
methyl 1-[(E)-3-(2-methoxyphenyl)prop-2-enoyl]pyrrolidine-2-carboxylate
CID 43410239
ethyl 1-(3-phenylprop-2-enoyl)pyrrolidine-2-carboxylate
CID 4266846
methyl (2R)-1-[(E)-3-(2-bromophenyl)prop-2-enoyl]piperidine-2-carboxylate
CID 79835770
3-(3-fluorophenyl)-1-pyrrolidin-1-ylprop-2-en-1-one
CID 73010756
(E)-3-(3-fluorophenyl)-1-[(3S)-3-hydroxypiperidin-1-yl]prop-2-en-1-one
CID 107224874

Frequently Asked Questions

What is the IUPAC name of methyl 1-[(E)-3-(3-fluorophenyl)prop-2-enoyl]pyrrolidine-2-carboxylate?
The IUPAC name of methyl 1-[(E)-3-(3-fluorophenyl)prop-2-enoyl]pyrrolidine-2-carboxylate (CID 43410235) is methyl 1-[(E)-3-(3-fluorophenyl)prop-2-enoyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl 1-[(E)-3-(3-fluorophenyl)prop-2-enoyl]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl 1-[(E)-3-(3-fluorophenyl)prop-2-enoyl]pyrrolidine-2-carboxylate is COC(=O)C1CCCN1C(=O)/C=C/c1cccc(F)c1.
What is the InChIKey of methyl 1-[(E)-3-(3-fluorophenyl)prop-2-enoyl]pyrrolidine-2-carboxylate?
The InChIKey is XRGKZWDZYMTJNL-BQYQJAHWSA-N. The full InChI is InChI=1S/C15H16FNO3/c1-20-15(19)13-6-3-9-17(13)14(18)8-7-11-4-2-5-12(16)10-11/h2,4-5,7-8,10,13H,3,6,9H2,1H3/b8-7+.
What are the key properties of methyl 1-[(E)-3-(3-fluorophenyl)prop-2-enoyl]pyrrolidine-2-carboxylate?
methyl 1-[(E)-3-(3-fluorophenyl)prop-2-enoyl]pyrrolidine-2-carboxylate has a molecular weight of 277.30 g/mol, XLogP of 2.00, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(E)-3-(3-fluorophenyl)prop-2-enoyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 43410235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).