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

C27H30Cl2F2N2O2 — CID 67296858

IUPACtert-butyl 3-(3-chloro-2-fluorophenyl)-4-(4-chloro-3-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylate
SMILESCC(C)(C)CC1NC(C(=O)OC(C)(C)C)C(c2cccc(Cl)c2F)C1(C#N)c1ccc(Cl)c(F)c1
InChIInChI=1S/C27H30Cl2F2N2O2/c1-25(2,3)13-20-27(14-32,15-10-11-17(28)19(30)12-15)21(16-8-7-9-18(29)22(16)31)23(33-20)24(34)35-26(4,5)6/h7-12,20-21,23,33H,13H2,1-6H3
InChIKeyARZRHULRUFWZLE-UHFFFAOYSA-N
MW523.45 g/mol
LogP6.94
Rot. Bonds4

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

tert-butyl 3-(3-chloro-2-fluorophenyl)-4-(4-chloro-3-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylate (PubChem CID 67296858) has the molecular formula C27H30Cl2F2N2O2 and a molecular weight of 523.45 g/mol. Its IUPAC name is tert-butyl 3-(3-chloro-2-fluorophenyl)-4-(4-chloro-3-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(3-chloro-2-fluorophenyl)-4-(4-chloro-3-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylate
PubChem CID67296858
Molecular FormulaC27H30Cl2F2N2O2
Molecular Weight523.45 g/mol
Exact Mass522.17
IUPAC Nametert-butyl 3-(3-chloro-2-fluorophenyl)-4-(4-chloro-3-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylate
SMILESCC(C)(C)CC1NC(C(=O)OC(C)(C)C)C(c2cccc(Cl)c2F)C1(C#N)c1ccc(Cl)c(F)c1
InChIInChI=1S/C27H30Cl2F2N2O2/c1-25(2,3)13-20-27(14-32,15-10-11-17(28)19(30)12-15)21(16-8-7-9-18(29)22(16)31)23(33-20)24(34)35-26(4,5)6/h7-12,20-21,23,33H,13H2,1-6H3
InChIKeyARZRHULRUFWZLE-UHFFFAOYSA-N
XLogP6.94
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.45
LogP ≤ 56.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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
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
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
(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
(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 (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-N-(cyclopropylmethoxy)-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide
CID 59249339
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
tert-butyl (2R,3S,4R)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-methylpyrrolidine-2-carboxylate
CID 58046965
(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
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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(3-chloro-2-fluorophenyl)-4-(4-chloro-3-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylate?
The IUPAC name of tert-butyl 3-(3-chloro-2-fluorophenyl)-4-(4-chloro-3-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylate (CID 67296858) is tert-butyl 3-(3-chloro-2-fluorophenyl)-4-(4-chloro-3-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for tert-butyl 3-(3-chloro-2-fluorophenyl)-4-(4-chloro-3-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylate?
The canonical SMILES for tert-butyl 3-(3-chloro-2-fluorophenyl)-4-(4-chloro-3-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylate is CC(C)(C)CC1NC(C(=O)OC(C)(C)C)C(c2cccc(Cl)c2F)C1(C#N)c1ccc(Cl)c(F)c1.
What is the InChIKey of tert-butyl 3-(3-chloro-2-fluorophenyl)-4-(4-chloro-3-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylate?
The InChIKey is ARZRHULRUFWZLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30Cl2F2N2O2/c1-25(2,3)13-20-27(14-32,15-10-11-17(28)19(30)12-15)21(16-8-7-9-18(29)22(16)31)23(33-20)24(34)35-26(4,5)6/h7-12,20-21,23,33H,13H2,1-6H3.
What are the key properties of tert-butyl 3-(3-chloro-2-fluorophenyl)-4-(4-chloro-3-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylate?
tert-butyl 3-(3-chloro-2-fluorophenyl)-4-(4-chloro-3-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylate has a molecular weight of 523.45 g/mol, XLogP of 6.94, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(3-chloro-2-fluorophenyl)-4-(4-chloro-3-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 67296858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).