tert-butyl (2R,3R,4R,5S)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-3-phenylpyrrolidine-2-carboxylate

C27H32ClFN2O2 — CID 172702197

IUPACtert-butyl (2R,3R,4R,5S)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-3-phenylpyrrolidine-2-carboxylate
SMILESCC(C)(C)C[C@@H]1N[C@@H](C(=O)OC(C)(C)C)[C@H](c2ccccc2)[C@@]1(C#N)c1ccc(Cl)cc1F
InChIInChI=1S/C27H32ClFN2O2/c1-25(2,3)15-21-27(16-30,19-13-12-18(28)14-20(19)29)22(17-10-8-7-9-11-17)23(31-21)24(32)33-26(4,5)6/h7-14,21-23,31H,15H2,1-6H3/t21-,22-,23+,27-/m0/s1
InChIKeyDCNALNDZNVOKRF-TZKYFUQOSA-N
MW471.02 g/mol
LogP6.14
Rot. Bonds4

About tert-butyl (2R,3R,4R,5S)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-3-phenylpyrrolidine-2-carboxylate

tert-butyl (2R,3R,4R,5S)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-3-phenylpyrrolidine-2-carboxylate (PubChem CID 172702197) has the molecular formula C27H32ClFN2O2 and a molecular weight of 471.02 g/mol. Its IUPAC name is tert-butyl (2R,3R,4R,5S)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-3-phenylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,3R,4R,5S)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-3-phenylpyrrolidine-2-carboxylate
PubChem CID172702197
Molecular FormulaC27H32ClFN2O2
Molecular Weight471.02 g/mol
Exact Mass470.21
IUPAC Nametert-butyl (2R,3R,4R,5S)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-3-phenylpyrrolidine-2-carboxylate
SMILESCC(C)(C)C[C@@H]1N[C@@H](C(=O)OC(C)(C)C)[C@H](c2ccccc2)[C@@]1(C#N)c1ccc(Cl)cc1F
InChIInChI=1S/C27H32ClFN2O2/c1-25(2,3)15-21-27(16-30,19-13-12-18(28)14-20(19)29)22(17-10-8-7-9-11-17)23(31-21)24(32)33-26(4,5)6/h7-14,21-23,31H,15H2,1-6H3/t21-,22-,23+,27-/m0/s1
InChIKeyDCNALNDZNVOKRF-TZKYFUQOSA-N
XLogP6.14
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.02
LogP ≤ 56.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl (2R,3R,4R,5S)-4-(4-chloro-2-fluorophenyl)-4-cyano-3-(3,4-dichlorophenyl)-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylate
CID 59249632
tert-butyl (2R,3S,4R,5S)-4-(4-chloro-2-fluorophenyl)-3-(5-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylate
CID 59249389
tert-butyl (2R,3S,4R,5S)-3-(3-chlorophenyl)-4-(4-chlorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylate
CID 175916101
(2S,3R,4R,5S)-3-(3-bromophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylic acid
CID 59249608
(2S)-3-(3-chloro-4-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylic acid
CID 70942215
tert-butyl (2R,3S,4R,5S)-4-(5-chloro-2-fluorophenyl)-4-cyano-3-(2,3-dichlorophenyl)-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylate
CID 175807187
(2,2,2-trifluoroacetyl) (2R,3R,4R,5S)-3-(3-chloro-5-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylate
CID 87344689
tert-butyl 3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethyl-3-oxo-3-phenylmethoxypropyl)pyrrolidine-2-carboxylate
CID 67297241
(4S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylic acid
CID 138110054
(2S,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylic acid
CID 59249429
(2,2,2-trifluoroacetyl) (2R,3S,4R,5S)-4-(4-chloro-2-fluorophenyl)-4-cyano-3-(2,3-difluorophenyl)-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylate
CID 87344574
(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylic acid;ethane
CID 138958210

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,3R,4R,5S)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-3-phenylpyrrolidine-2-carboxylate?
The IUPAC name of tert-butyl (2R,3R,4R,5S)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-3-phenylpyrrolidine-2-carboxylate (CID 172702197) is tert-butyl (2R,3R,4R,5S)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-3-phenylpyrrolidine-2-carboxylate.
What is the SMILES notation for tert-butyl (2R,3R,4R,5S)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-3-phenylpyrrolidine-2-carboxylate?
The canonical SMILES for tert-butyl (2R,3R,4R,5S)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-3-phenylpyrrolidine-2-carboxylate is CC(C)(C)C[C@@H]1N[C@@H](C(=O)OC(C)(C)C)[C@H](c2ccccc2)[C@@]1(C#N)c1ccc(Cl)cc1F.
What is the InChIKey of tert-butyl (2R,3R,4R,5S)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-3-phenylpyrrolidine-2-carboxylate?
The InChIKey is DCNALNDZNVOKRF-TZKYFUQOSA-N. The full InChI is InChI=1S/C27H32ClFN2O2/c1-25(2,3)15-21-27(16-30,19-13-12-18(28)14-20(19)29)22(17-10-8-7-9-11-17)23(31-21)24(32)33-26(4,5)6/h7-14,21-23,31H,15H2,1-6H3/t21-,22-,23+,27-/m0/s1.
What are the key properties of tert-butyl (2R,3R,4R,5S)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-3-phenylpyrrolidine-2-carboxylate?
tert-butyl (2R,3R,4R,5S)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-3-phenylpyrrolidine-2-carboxylate has a molecular weight of 471.02 g/mol, XLogP of 6.14, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,3R,4R,5S)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-3-phenylpyrrolidine-2-carboxylate is sourced from PubChem (CID 172702197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).