tert-butyl (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethyl-3-oxo-3-phenylmethoxypropyl)pyrrolidine-2-carboxylate

C34H34Cl2F2N2O4 — CID 59249574

IUPACtert-butyl (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethyl-3-oxo-3-phenylmethoxypropyl)pyrrolidine-2-carboxylate
SMILESCC(C)(C)OC(=O)[C@@H]1N[C@@H](CC(C)(C)C(=O)OCc2ccccc2)[C@](C#N)(c2ccc(Cl)cc2F)[C@H]1c1cccc(Cl)c1F
InChIInChI=1S/C34H34Cl2F2N2O4/c1-32(2,3)44-30(41)29-27(22-12-9-13-24(36)28(22)38)34(19-39,23-15-14-21(35)16-25(23)37)26(40-29)17-33(4,5)31(42)43-18-20-10-7-6-8-11-20/h6-16,26-27,29,40H,17-18H2,1-5H3/t26-,27-,29+,34-/m0/s1
InChIKeyVGMJSDPGSYZIJP-VZEIJFLTSA-N
MW643.56 g/mol
LogP7.66
Rot. Bonds8

About tert-butyl (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethyl-3-oxo-3-phenylmethoxypropyl)pyrrolidine-2-carboxylate

tert-butyl (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethyl-3-oxo-3-phenylmethoxypropyl)pyrrolidine-2-carboxylate (PubChem CID 59249574) has the molecular formula C34H34Cl2F2N2O4 and a molecular weight of 643.56 g/mol. Its IUPAC name is tert-butyl (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethyl-3-oxo-3-phenylmethoxypropyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethyl-3-oxo-3-phenylmethoxypropyl)pyrrolidine-2-carboxylate
PubChem CID59249574
Molecular FormulaC34H34Cl2F2N2O4
Molecular Weight643.56 g/mol
Exact Mass642.19
IUPAC Nametert-butyl (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethyl-3-oxo-3-phenylmethoxypropyl)pyrrolidine-2-carboxylate
SMILESCC(C)(C)OC(=O)[C@@H]1N[C@@H](CC(C)(C)C(=O)OCc2ccccc2)[C@](C#N)(c2ccc(Cl)cc2F)[C@H]1c1cccc(Cl)c1F
InChIInChI=1S/C34H34Cl2F2N2O4/c1-32(2,3)44-30(41)29-27(22-12-9-13-24(36)28(22)38)34(19-39,23-15-14-21(35)16-25(23)37)26(40-29)17-33(4,5)31(42)43-18-20-10-7-6-8-11-20/h6-16,26-27,29,40H,17-18H2,1-5H3/t26-,27-,29+,34-/m0/s1
InChIKeyVGMJSDPGSYZIJP-VZEIJFLTSA-N
XLogP7.66
TPSA88.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.56
LogP ≤ 57.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethyl-3-oxo-3-phenylmethoxypropyl)pyrrolidine-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethyl-3-oxo-3-phenylmethoxypropyl)pyrrolidine-2-carboxylate?
The IUPAC name of tert-butyl (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethyl-3-oxo-3-phenylmethoxypropyl)pyrrolidine-2-carboxylate (CID 59249574) is tert-butyl (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethyl-3-oxo-3-phenylmethoxypropyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for tert-butyl (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethyl-3-oxo-3-phenylmethoxypropyl)pyrrolidine-2-carboxylate?
The canonical SMILES for tert-butyl (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethyl-3-oxo-3-phenylmethoxypropyl)pyrrolidine-2-carboxylate is CC(C)(C)OC(=O)[C@@H]1N[C@@H](CC(C)(C)C(=O)OCc2ccccc2)[C@](C#N)(c2ccc(Cl)cc2F)[C@H]1c1cccc(Cl)c1F.
What is the InChIKey of tert-butyl (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethyl-3-oxo-3-phenylmethoxypropyl)pyrrolidine-2-carboxylate?
The InChIKey is VGMJSDPGSYZIJP-VZEIJFLTSA-N. The full InChI is InChI=1S/C34H34Cl2F2N2O4/c1-32(2,3)44-30(41)29-27(22-12-9-13-24(36)28(22)38)34(19-39,23-15-14-21(35)16-25(23)37)26(40-29)17-33(4,5)31(42)43-18-20-10-7-6-8-11-20/h6-16,26-27,29,40H,17-18H2,1-5H3/t26-,27-,29+,34-/m0/s1.
What are the key properties of tert-butyl (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethyl-3-oxo-3-phenylmethoxypropyl)pyrrolidine-2-carboxylate?
tert-butyl (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethyl-3-oxo-3-phenylmethoxypropyl)pyrrolidine-2-carboxylate has a molecular weight of 643.56 g/mol, XLogP of 7.66, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethyl-3-oxo-3-phenylmethoxypropyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 59249574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).