ethyl (2S,3R,4S,5R)-3-(4-fluorophenyl)-4-[(E)-3-(4-fluorophenyl)prop-2-enoyl]-5-phenylpyrrolidine-2-carboxylate

C28H25F2NO3 — CID 42632441

IUPACethyl (2S,3R,4S,5R)-3-(4-fluorophenyl)-4-[(E)-3-(4-fluorophenyl)prop-2-enoyl]-5-phenylpyrrolidine-2-carboxylate
SMILESCCOC(=O)[C@H]1N[C@@H](c2ccccc2)[C@@H](C(=O)/C=C/c2ccc(F)cc2)[C@@H]1c1ccc(F)cc1
InChIInChI=1S/C28H25F2NO3/c1-2-34-28(33)27-24(19-11-15-22(30)16-12-19)25(26(31-27)20-6-4-3-5-7-20)23(32)17-10-18-8-13-21(29)14-9-18/h3-17,24-27,31H,2H2,1H3/b17-10+/t24-,25-,26-,27-/m0/s1
InChIKeyMWNJDEOPHNYPMK-HZRQOMTCSA-N
MW461.51 g/mol
LogP5.22
Rot. Bonds7

About ethyl (2S,3R,4S,5R)-3-(4-fluorophenyl)-4-[(E)-3-(4-fluorophenyl)prop-2-enoyl]-5-phenylpyrrolidine-2-carboxylate

ethyl (2S,3R,4S,5R)-3-(4-fluorophenyl)-4-[(E)-3-(4-fluorophenyl)prop-2-enoyl]-5-phenylpyrrolidine-2-carboxylate (PubChem CID 42632441) has the molecular formula C28H25F2NO3 and a molecular weight of 461.51 g/mol. Its IUPAC name is ethyl (2S,3R,4S,5R)-3-(4-fluorophenyl)-4-[(E)-3-(4-fluorophenyl)prop-2-enoyl]-5-phenylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Nameethyl (2S,3R,4S,5R)-3-(4-fluorophenyl)-4-[(E)-3-(4-fluorophenyl)prop-2-enoyl]-5-phenylpyrrolidine-2-carboxylate
PubChem CID42632441
Molecular FormulaC28H25F2NO3
Molecular Weight461.51 g/mol
Exact Mass461.18
IUPAC Nameethyl (2S,3R,4S,5R)-3-(4-fluorophenyl)-4-[(E)-3-(4-fluorophenyl)prop-2-enoyl]-5-phenylpyrrolidine-2-carboxylate
SMILESCCOC(=O)[C@H]1N[C@@H](c2ccccc2)[C@@H](C(=O)/C=C/c2ccc(F)cc2)[C@@H]1c1ccc(F)cc1
InChIInChI=1S/C28H25F2NO3/c1-2-34-28(33)27-24(19-11-15-22(30)16-12-19)25(26(31-27)20-6-4-3-5-7-20)23(32)17-10-18-8-13-21(29)14-9-18/h3-17,24-27,31H,2H2,1H3/b17-10+/t24-,25-,26-,27-/m0/s1
InChIKeyMWNJDEOPHNYPMK-HZRQOMTCSA-N
XLogP5.22
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.51
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 ethyl (2S,3R,4S,5R)-3-(4-fluorophenyl)-4-[(E)-3-(4-fluorophenyl)prop-2-enoyl]-5-phenylpyrrolidine-2-carboxylate?
The IUPAC name of ethyl (2S,3R,4S,5R)-3-(4-fluorophenyl)-4-[(E)-3-(4-fluorophenyl)prop-2-enoyl]-5-phenylpyrrolidine-2-carboxylate (CID 42632441) is ethyl (2S,3R,4S,5R)-3-(4-fluorophenyl)-4-[(E)-3-(4-fluorophenyl)prop-2-enoyl]-5-phenylpyrrolidine-2-carboxylate.
What is the SMILES notation for ethyl (2S,3R,4S,5R)-3-(4-fluorophenyl)-4-[(E)-3-(4-fluorophenyl)prop-2-enoyl]-5-phenylpyrrolidine-2-carboxylate?
The canonical SMILES for ethyl (2S,3R,4S,5R)-3-(4-fluorophenyl)-4-[(E)-3-(4-fluorophenyl)prop-2-enoyl]-5-phenylpyrrolidine-2-carboxylate is CCOC(=O)[C@H]1N[C@@H](c2ccccc2)[C@@H](C(=O)/C=C/c2ccc(F)cc2)[C@@H]1c1ccc(F)cc1.
What is the InChIKey of ethyl (2S,3R,4S,5R)-3-(4-fluorophenyl)-4-[(E)-3-(4-fluorophenyl)prop-2-enoyl]-5-phenylpyrrolidine-2-carboxylate?
The InChIKey is MWNJDEOPHNYPMK-HZRQOMTCSA-N. The full InChI is InChI=1S/C28H25F2NO3/c1-2-34-28(33)27-24(19-11-15-22(30)16-12-19)25(26(31-27)20-6-4-3-5-7-20)23(32)17-10-18-8-13-21(29)14-9-18/h3-17,24-27,31H,2H2,1H3/b17-10+/t24-,25-,26-,27-/m0/s1.
What are the key properties of ethyl (2S,3R,4S,5R)-3-(4-fluorophenyl)-4-[(E)-3-(4-fluorophenyl)prop-2-enoyl]-5-phenylpyrrolidine-2-carboxylate?
ethyl (2S,3R,4S,5R)-3-(4-fluorophenyl)-4-[(E)-3-(4-fluorophenyl)prop-2-enoyl]-5-phenylpyrrolidine-2-carboxylate has a molecular weight of 461.51 g/mol, XLogP of 5.22, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,3R,4S,5R)-3-(4-fluorophenyl)-4-[(E)-3-(4-fluorophenyl)prop-2-enoyl]-5-phenylpyrrolidine-2-carboxylate is sourced from PubChem (CID 42632441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).