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

C27H31BrClFN2O2 — CID 59249451

IUPACtert-butyl (2R,3S,4R,5S)-4-(4-bromophenyl)-3-(3-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylate
SMILESCC(C)(C)C[C@@H]1N[C@@H](C(=O)OC(C)(C)C)[C@H](c2cccc(Cl)c2F)[C@@]1(C#N)c1ccc(Br)cc1
InChIInChI=1S/C27H31BrClFN2O2/c1-25(2,3)14-20-27(15-31,16-10-12-17(28)13-11-16)21(18-8-7-9-19(29)22(18)30)23(32-20)24(33)34-26(4,5)6/h7-13,20-21,23,32H,14H2,1-6H3/t20-,21-,23+,27-/m0/s1
InChIKeyYTJGLECSAUPVFB-HKTPZVOJSA-N
MW549.91 g/mol
LogP6.91
Rot. Bonds4

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

tert-butyl (2R,3S,4R,5S)-4-(4-bromophenyl)-3-(3-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylate (PubChem CID 59249451) has the molecular formula C27H31BrClFN2O2 and a molecular weight of 549.91 g/mol. Its IUPAC name is tert-butyl (2R,3S,4R,5S)-4-(4-bromophenyl)-3-(3-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,3S,4R,5S)-4-(4-bromophenyl)-3-(3-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylate
PubChem CID59249451
Molecular FormulaC27H31BrClFN2O2
Molecular Weight549.91 g/mol
Exact Mass548.12
IUPAC Nametert-butyl (2R,3S,4R,5S)-4-(4-bromophenyl)-3-(3-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylate
SMILESCC(C)(C)C[C@@H]1N[C@@H](C(=O)OC(C)(C)C)[C@H](c2cccc(Cl)c2F)[C@@]1(C#N)c1ccc(Br)cc1
InChIInChI=1S/C27H31BrClFN2O2/c1-25(2,3)14-20-27(15-31,16-10-12-17(28)13-11-16)21(18-8-7-9-19(29)22(18)30)23(32-20)24(33)34-26(4,5)6/h7-13,20-21,23,32H,14H2,1-6H3/t20-,21-,23+,27-/m0/s1
InChIKeyYTJGLECSAUPVFB-HKTPZVOJSA-N
XLogP6.91
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.91
LogP ≤ 56.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2,2,2-trifluoroacetyl) (2S,3S,4S,5S)-4-(4-bromophenyl)-3-(3-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylate
CID 89120468
tert-butyl 3-(3-chloro-2-fluorophenyl)-4-(4-chloro-3-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylate
CID 67296858
tert-butyl (2R,3S,4S,5S)-4-(5-bromo-2-pyridinyl)-3-(3-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylate
CID 58270222
(3-amino-2,2-dimethyl-3-oxopropyl) (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chlorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylate
CID 67296959
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
(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chlorophenyl)-4-cyano-N-(cyclopropylmethoxy)-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide
CID 59249339
tert-butyl (2R,3S,4R,5S)-3-(3-chlorophenyl)-4-(4-chlorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylate
CID 175916101
(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chlorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-N-(4-hydroxybutyl)pyrrolidine-2-carboxamide
CID 129059293
3-(3-chloro-2-fluorophenyl)-4-(4-chlorophenyl)-4-cyano-N-[(3R)-3,4-dihydroxybutyl]-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide
CID 86640350
tert-butyl 3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-[2-methyl-2-(5-methylfuran-2-yl)propyl]pyrrolidine-2-carboxylate
CID 67296927
(2,2,2-trifluoroacetyl) (2R,3S,4S,5S)-3-(3-chloro-2-fluorophenyl)-4-(5-chloro-2-pyridinyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylate
CID 87288273
tert-butyl (2R,3S,4R)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-methylpyrrolidine-2-carboxylate
CID 58046965

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,3S,4R,5S)-4-(4-bromophenyl)-3-(3-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylate?
The IUPAC name of tert-butyl (2R,3S,4R,5S)-4-(4-bromophenyl)-3-(3-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylate (CID 59249451) is tert-butyl (2R,3S,4R,5S)-4-(4-bromophenyl)-3-(3-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for tert-butyl (2R,3S,4R,5S)-4-(4-bromophenyl)-3-(3-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylate?
The canonical SMILES for tert-butyl (2R,3S,4R,5S)-4-(4-bromophenyl)-3-(3-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylate is CC(C)(C)C[C@@H]1N[C@@H](C(=O)OC(C)(C)C)[C@H](c2cccc(Cl)c2F)[C@@]1(C#N)c1ccc(Br)cc1.
What is the InChIKey of tert-butyl (2R,3S,4R,5S)-4-(4-bromophenyl)-3-(3-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylate?
The InChIKey is YTJGLECSAUPVFB-HKTPZVOJSA-N. The full InChI is InChI=1S/C27H31BrClFN2O2/c1-25(2,3)14-20-27(15-31,16-10-12-17(28)13-11-16)21(18-8-7-9-19(29)22(18)30)23(32-20)24(33)34-26(4,5)6/h7-13,20-21,23,32H,14H2,1-6H3/t20-,21-,23+,27-/m0/s1.
What are the key properties of tert-butyl (2R,3S,4R,5S)-4-(4-bromophenyl)-3-(3-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylate?
tert-butyl (2R,3S,4R,5S)-4-(4-bromophenyl)-3-(3-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylate has a molecular weight of 549.91 g/mol, XLogP of 6.91, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,3S,4R,5S)-4-(4-bromophenyl)-3-(3-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 59249451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).