tert-butyl (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-[2-(3,6-dihydro-2H-pyran-4-yl)-2-methylpropyl]pyrrolidine-2-carboxylate

C31H34Cl2F2N2O3 — CID 59249385

IUPACtert-butyl (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-[2-(3,6-dihydro-2H-pyran-4-yl)-2-methylpropyl]pyrrolidine-2-carboxylate
SMILESCC(C)(C)OC(=O)[C@@H]1N[C@@H](CC(C)(C)C2=CCOCC2)[C@](C#N)(c2ccc(Cl)cc2F)[C@H]1c1cccc(Cl)c1F
InChIInChI=1S/C31H34Cl2F2N2O3/c1-29(2,3)40-28(38)27-25(20-7-6-8-22(33)26(20)35)31(17-36,21-10-9-19(32)15-23(21)34)24(37-27)16-30(4,5)18-11-13-39-14-12-18/h6-11,15,24-25,27,37H,12-14,16H2,1-5H3/t24-,25-,27+,31-/m0/s1
InChIKeyOLOSXTSJNRKCIR-LJQIRTBHSA-N
MW591.53 g/mol
LogP7.26
Rot. Bonds6

About tert-butyl (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-[2-(3,6-dihydro-2H-pyran-4-yl)-2-methylpropyl]pyrrolidine-2-carboxylate

tert-butyl (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-[2-(3,6-dihydro-2H-pyran-4-yl)-2-methylpropyl]pyrrolidine-2-carboxylate (PubChem CID 59249385) has the molecular formula C31H34Cl2F2N2O3 and a molecular weight of 591.53 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-(3,6-dihydro-2H-pyran-4-yl)-2-methylpropyl]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-(3,6-dihydro-2H-pyran-4-yl)-2-methylpropyl]pyrrolidine-2-carboxylate
PubChem CID59249385
Molecular FormulaC31H34Cl2F2N2O3
Molecular Weight591.53 g/mol
Exact Mass590.19
IUPAC Nametert-butyl (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-[2-(3,6-dihydro-2H-pyran-4-yl)-2-methylpropyl]pyrrolidine-2-carboxylate
SMILESCC(C)(C)OC(=O)[C@@H]1N[C@@H](CC(C)(C)C2=CCOCC2)[C@](C#N)(c2ccc(Cl)cc2F)[C@H]1c1cccc(Cl)c1F
InChIInChI=1S/C31H34Cl2F2N2O3/c1-29(2,3)40-28(38)27-25(20-7-6-8-22(33)26(20)35)31(17-36,21-10-9-19(32)15-23(21)34)24(37-27)16-30(4,5)18-11-13-39-14-12-18/h6-11,15,24-25,27,37H,12-14,16H2,1-5H3/t24-,25-,27+,31-/m0/s1
InChIKeyOLOSXTSJNRKCIR-LJQIRTBHSA-N
XLogP7.26
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.53
LogP ≤ 57.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-[2-(3,6-dihydro-2H-pyran-4-yl)-2-methylpropyl]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-(3,6-dihydro-2H-pyran-4-yl)-2-methylpropyl]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-(3,6-dihydro-2H-pyran-4-yl)-2-methylpropyl]pyrrolidine-2-carboxylate (CID 59249385) is tert-butyl (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-[2-(3,6-dihydro-2H-pyran-4-yl)-2-methylpropyl]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-(3,6-dihydro-2H-pyran-4-yl)-2-methylpropyl]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-(3,6-dihydro-2H-pyran-4-yl)-2-methylpropyl]pyrrolidine-2-carboxylate is CC(C)(C)OC(=O)[C@@H]1N[C@@H](CC(C)(C)C2=CCOCC2)[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-(3,6-dihydro-2H-pyran-4-yl)-2-methylpropyl]pyrrolidine-2-carboxylate?
The InChIKey is OLOSXTSJNRKCIR-LJQIRTBHSA-N. The full InChI is InChI=1S/C31H34Cl2F2N2O3/c1-29(2,3)40-28(38)27-25(20-7-6-8-22(33)26(20)35)31(17-36,21-10-9-19(32)15-23(21)34)24(37-27)16-30(4,5)18-11-13-39-14-12-18/h6-11,15,24-25,27,37H,12-14,16H2,1-5H3/t24-,25-,27+,31-/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-(3,6-dihydro-2H-pyran-4-yl)-2-methylpropyl]pyrrolidine-2-carboxylate?
tert-butyl (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-[2-(3,6-dihydro-2H-pyran-4-yl)-2-methylpropyl]pyrrolidine-2-carboxylate has a molecular weight of 591.53 g/mol, XLogP of 7.26, 6 rotatable bonds, 1 hydrogen bond donors, and 5 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-(3,6-dihydro-2H-pyran-4-yl)-2-methylpropyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 59249385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).