benzyl (2R,3R)-2-(4-fluorophenyl)-4-methylidene-3-(2,3,4,5,6-pentafluorophenyl)pyrrolidine-1-carboxylate

C25H17F6NO2 — CID 145453124

IUPACbenzyl (2R,3R)-2-(4-fluorophenyl)-4-methylidene-3-(2,3,4,5,6-pentafluorophenyl)pyrrolidine-1-carboxylate
SMILESC=C1CN(C(=O)OCc2ccccc2)[C@@H](c2ccc(F)cc2)[C@H]1c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C25H17F6NO2/c1-13-11-32(25(33)34-12-14-5-3-2-4-6-14)24(15-7-9-16(26)10-8-15)17(13)18-19(27)21(29)23(31)22(30)20(18)28/h2-10,17,24H,1,11-12H2/t17-,24+/m1/s1
InChIKeyLYUZXDGRDGQOTD-OSPHWJPCSA-N
MW477.40 g/mol
LogP6.55
Rot. Bonds4

About benzyl (2R,3R)-2-(4-fluorophenyl)-4-methylidene-3-(2,3,4,5,6-pentafluorophenyl)pyrrolidine-1-carboxylate

benzyl (2R,3R)-2-(4-fluorophenyl)-4-methylidene-3-(2,3,4,5,6-pentafluorophenyl)pyrrolidine-1-carboxylate (PubChem CID 145453124) has the molecular formula C25H17F6NO2 and a molecular weight of 477.40 g/mol. Its IUPAC name is benzyl (2R,3R)-2-(4-fluorophenyl)-4-methylidene-3-(2,3,4,5,6-pentafluorophenyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2R,3R)-2-(4-fluorophenyl)-4-methylidene-3-(2,3,4,5,6-pentafluorophenyl)pyrrolidine-1-carboxylate
PubChem CID145453124
Molecular FormulaC25H17F6NO2
Molecular Weight477.40 g/mol
Exact Mass477.12
IUPAC Namebenzyl (2R,3R)-2-(4-fluorophenyl)-4-methylidene-3-(2,3,4,5,6-pentafluorophenyl)pyrrolidine-1-carboxylate
SMILESC=C1CN(C(=O)OCc2ccccc2)[C@@H](c2ccc(F)cc2)[C@H]1c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C25H17F6NO2/c1-13-11-32(25(33)34-12-14-5-3-2-4-6-14)24(15-7-9-16(26)10-8-15)17(13)18-19(27)21(29)23(31)22(30)20(18)28/h2-10,17,24H,1,11-12H2/t17-,24+/m1/s1
InChIKeyLYUZXDGRDGQOTD-OSPHWJPCSA-N
XLogP6.55
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.40
LogP ≤ 56.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzyl (2R,3R)-2-(4-fluorophenyl)-4-methylidene-3-(2,3,4,5,6-pentafluorophenyl)pyrrolidine-1-carboxylate?
The IUPAC name of benzyl (2R,3R)-2-(4-fluorophenyl)-4-methylidene-3-(2,3,4,5,6-pentafluorophenyl)pyrrolidine-1-carboxylate (CID 145453124) is benzyl (2R,3R)-2-(4-fluorophenyl)-4-methylidene-3-(2,3,4,5,6-pentafluorophenyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl (2R,3R)-2-(4-fluorophenyl)-4-methylidene-3-(2,3,4,5,6-pentafluorophenyl)pyrrolidine-1-carboxylate?
The canonical SMILES for benzyl (2R,3R)-2-(4-fluorophenyl)-4-methylidene-3-(2,3,4,5,6-pentafluorophenyl)pyrrolidine-1-carboxylate is C=C1CN(C(=O)OCc2ccccc2)[C@@H](c2ccc(F)cc2)[C@H]1c1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of benzyl (2R,3R)-2-(4-fluorophenyl)-4-methylidene-3-(2,3,4,5,6-pentafluorophenyl)pyrrolidine-1-carboxylate?
The InChIKey is LYUZXDGRDGQOTD-OSPHWJPCSA-N. The full InChI is InChI=1S/C25H17F6NO2/c1-13-11-32(25(33)34-12-14-5-3-2-4-6-14)24(15-7-9-16(26)10-8-15)17(13)18-19(27)21(29)23(31)22(30)20(18)28/h2-10,17,24H,1,11-12H2/t17-,24+/m1/s1.
What are the key properties of benzyl (2R,3R)-2-(4-fluorophenyl)-4-methylidene-3-(2,3,4,5,6-pentafluorophenyl)pyrrolidine-1-carboxylate?
benzyl (2R,3R)-2-(4-fluorophenyl)-4-methylidene-3-(2,3,4,5,6-pentafluorophenyl)pyrrolidine-1-carboxylate has a molecular weight of 477.40 g/mol, XLogP of 6.55, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2R,3R)-2-(4-fluorophenyl)-4-methylidene-3-(2,3,4,5,6-pentafluorophenyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 145453124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).