methyl (E)-3-[4-[(2S)-1-[2-(4-fluorophenyl)ethyl]pyrrolidin-2-yl]phenyl]prop-2-enoate

C22H24FNO2 — CID 67158852

IUPACmethyl (E)-3-[4-[(2S)-1-[2-(4-fluorophenyl)ethyl]pyrrolidin-2-yl]phenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1ccc([C@@H]2CCCN2CCc2ccc(F)cc2)cc1
InChIInChI=1S/C22H24FNO2/c1-26-22(25)13-8-17-4-9-19(10-5-17)21-3-2-15-24(21)16-14-18-6-11-20(23)12-7-18/h4-13,21H,2-3,14-16H2,1H3/b13-8+/t21-/m0/s1
InChIKeyBNIUSTHMNGIQEP-LNYGYFNRSA-N
MW353.44 g/mol
LogP4.39
Rot. Bonds6

About methyl (E)-3-[4-[(2S)-1-[2-(4-fluorophenyl)ethyl]pyrrolidin-2-yl]phenyl]prop-2-enoate

methyl (E)-3-[4-[(2S)-1-[2-(4-fluorophenyl)ethyl]pyrrolidin-2-yl]phenyl]prop-2-enoate (PubChem CID 67158852) has the molecular formula C22H24FNO2 and a molecular weight of 353.44 g/mol. Its IUPAC name is methyl (E)-3-[4-[(2S)-1-[2-(4-fluorophenyl)ethyl]pyrrolidin-2-yl]phenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[4-[(2S)-1-[2-(4-fluorophenyl)ethyl]pyrrolidin-2-yl]phenyl]prop-2-enoate
PubChem CID67158852
Molecular FormulaC22H24FNO2
Molecular Weight353.44 g/mol
Exact Mass353.18
IUPAC Namemethyl (E)-3-[4-[(2S)-1-[2-(4-fluorophenyl)ethyl]pyrrolidin-2-yl]phenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1ccc([C@@H]2CCCN2CCc2ccc(F)cc2)cc1
InChIInChI=1S/C22H24FNO2/c1-26-22(25)13-8-17-4-9-19(10-5-17)21-3-2-15-24(21)16-14-18-6-11-20(23)12-7-18/h4-13,21H,2-3,14-16H2,1H3/b13-8+/t21-/m0/s1
InChIKeyBNIUSTHMNGIQEP-LNYGYFNRSA-N
XLogP4.39
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.44
LogP ≤ 54.39
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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Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[4-[(2S)-1-[2-(4-fluorophenyl)ethyl]pyrrolidin-2-yl]phenyl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[4-[(2S)-1-[2-(4-fluorophenyl)ethyl]pyrrolidin-2-yl]phenyl]prop-2-enoate (CID 67158852) is methyl (E)-3-[4-[(2S)-1-[2-(4-fluorophenyl)ethyl]pyrrolidin-2-yl]phenyl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[4-[(2S)-1-[2-(4-fluorophenyl)ethyl]pyrrolidin-2-yl]phenyl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[4-[(2S)-1-[2-(4-fluorophenyl)ethyl]pyrrolidin-2-yl]phenyl]prop-2-enoate is COC(=O)/C=C/c1ccc([C@@H]2CCCN2CCc2ccc(F)cc2)cc1.
What is the InChIKey of methyl (E)-3-[4-[(2S)-1-[2-(4-fluorophenyl)ethyl]pyrrolidin-2-yl]phenyl]prop-2-enoate?
The InChIKey is BNIUSTHMNGIQEP-LNYGYFNRSA-N. The full InChI is InChI=1S/C22H24FNO2/c1-26-22(25)13-8-17-4-9-19(10-5-17)21-3-2-15-24(21)16-14-18-6-11-20(23)12-7-18/h4-13,21H,2-3,14-16H2,1H3/b13-8+/t21-/m0/s1.
What are the key properties of methyl (E)-3-[4-[(2S)-1-[2-(4-fluorophenyl)ethyl]pyrrolidin-2-yl]phenyl]prop-2-enoate?
methyl (E)-3-[4-[(2S)-1-[2-(4-fluorophenyl)ethyl]pyrrolidin-2-yl]phenyl]prop-2-enoate has a molecular weight of 353.44 g/mol, XLogP of 4.39, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[4-[(2S)-1-[2-(4-fluorophenyl)ethyl]pyrrolidin-2-yl]phenyl]prop-2-enoate is sourced from PubChem (CID 67158852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).