methyl (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-[3-(4-methoxyphenyl)-2,2-dimethylpropyl]pyrrolidine-2-carboxylate

C31H30Cl2F2N2O3 — CID 59249436

IUPACmethyl (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-[3-(4-methoxyphenyl)-2,2-dimethylpropyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1N[C@@H](CC(C)(C)Cc2ccc(OC)cc2)[C@](C#N)(c2ccc(Cl)cc2F)[C@H]1c1cccc(Cl)c1F
InChIInChI=1S/C31H30Cl2F2N2O3/c1-30(2,15-18-8-11-20(39-3)12-9-18)16-25-31(17-36,22-13-10-19(32)14-24(22)34)26(28(37-25)29(38)40-4)21-6-5-7-23(33)27(21)35/h5-14,25-26,28,37H,15-16H2,1-4H3/t25-,26-,28+,31-/m0/s1
InChIKeyRPUWBVJOKSXQHL-QBEYULMJSA-N
MW587.49 g/mol
LogP7.00
Rot. Bonds8

About methyl (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-[3-(4-methoxyphenyl)-2,2-dimethylpropyl]pyrrolidine-2-carboxylate

methyl (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-[3-(4-methoxyphenyl)-2,2-dimethylpropyl]pyrrolidine-2-carboxylate (PubChem CID 59249436) has the molecular formula C31H30Cl2F2N2O3 and a molecular weight of 587.49 g/mol. Its IUPAC name is methyl (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-[3-(4-methoxyphenyl)-2,2-dimethylpropyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-[3-(4-methoxyphenyl)-2,2-dimethylpropyl]pyrrolidine-2-carboxylate
PubChem CID59249436
Molecular FormulaC31H30Cl2F2N2O3
Molecular Weight587.49 g/mol
Exact Mass586.16
IUPAC Namemethyl (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-[3-(4-methoxyphenyl)-2,2-dimethylpropyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1N[C@@H](CC(C)(C)Cc2ccc(OC)cc2)[C@](C#N)(c2ccc(Cl)cc2F)[C@H]1c1cccc(Cl)c1F
InChIInChI=1S/C31H30Cl2F2N2O3/c1-30(2,15-18-8-11-20(39-3)12-9-18)16-25-31(17-36,22-13-10-19(32)14-24(22)34)26(28(37-25)29(38)40-4)21-6-5-7-23(33)27(21)35/h5-14,25-26,28,37H,15-16H2,1-4H3/t25-,26-,28+,31-/m0/s1
InChIKeyRPUWBVJOKSXQHL-QBEYULMJSA-N
XLogP7.00
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.49
LogP ≤ 57.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-[3-(4-methoxyphenyl)-2,2-dimethylpropyl]pyrrolidine-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-[3-(4-methoxyphenyl)-2,2-dimethylpropyl]pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-[3-(4-methoxyphenyl)-2,2-dimethylpropyl]pyrrolidine-2-carboxylate (CID 59249436) is methyl (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-[3-(4-methoxyphenyl)-2,2-dimethylpropyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-[3-(4-methoxyphenyl)-2,2-dimethylpropyl]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-[3-(4-methoxyphenyl)-2,2-dimethylpropyl]pyrrolidine-2-carboxylate is COC(=O)[C@@H]1N[C@@H](CC(C)(C)Cc2ccc(OC)cc2)[C@](C#N)(c2ccc(Cl)cc2F)[C@H]1c1cccc(Cl)c1F.
What is the InChIKey of methyl (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-[3-(4-methoxyphenyl)-2,2-dimethylpropyl]pyrrolidine-2-carboxylate?
The InChIKey is RPUWBVJOKSXQHL-QBEYULMJSA-N. The full InChI is InChI=1S/C31H30Cl2F2N2O3/c1-30(2,15-18-8-11-20(39-3)12-9-18)16-25-31(17-36,22-13-10-19(32)14-24(22)34)26(28(37-25)29(38)40-4)21-6-5-7-23(33)27(21)35/h5-14,25-26,28,37H,15-16H2,1-4H3/t25-,26-,28+,31-/m0/s1.
What are the key properties of methyl (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-[3-(4-methoxyphenyl)-2,2-dimethylpropyl]pyrrolidine-2-carboxylate?
methyl (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-[3-(4-methoxyphenyl)-2,2-dimethylpropyl]pyrrolidine-2-carboxylate has a molecular weight of 587.49 g/mol, XLogP of 7.00, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-[3-(4-methoxyphenyl)-2,2-dimethylpropyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 59249436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).