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

C28H33Cl2FN2O3 — CID 67297107

IUPACtert-butyl 3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-methoxyphenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylate
SMILESCOc1cc(Cl)ccc1C1(C#N)C(CC(C)(C)C)NC(C(=O)OC(C)(C)C)C1c1cccc(Cl)c1F
InChIInChI=1S/C28H33Cl2FN2O3/c1-26(2,3)14-21-28(15-32,18-12-11-16(29)13-20(18)35-7)22(17-9-8-10-19(30)23(17)31)24(33-21)25(34)36-27(4,5)6/h8-13,21-22,24,33H,14H2,1-7H3
InChIKeyABVYQJLOKFDSPY-UHFFFAOYSA-N
MW535.49 g/mol
LogP6.80
Rot. Bonds5

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

tert-butyl 3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-methoxyphenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylate (PubChem CID 67297107) has the molecular formula C28H33Cl2FN2O3 and a molecular weight of 535.49 g/mol. Its IUPAC name is tert-butyl 3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-methoxyphenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-methoxyphenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylate
PubChem CID67297107
Molecular FormulaC28H33Cl2FN2O3
Molecular Weight535.49 g/mol
Exact Mass534.19
IUPAC Nametert-butyl 3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-methoxyphenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylate
SMILESCOc1cc(Cl)ccc1C1(C#N)C(CC(C)(C)C)NC(C(=O)OC(C)(C)C)C1c1cccc(Cl)c1F
InChIInChI=1S/C28H33Cl2FN2O3/c1-26(2,3)14-21-28(15-32,18-12-11-16(29)13-20(18)35-7)22(17-9-8-10-19(30)23(17)31)24(33-21)25(34)36-27(4,5)6/h8-13,21-22,24,33H,14H2,1-7H3
InChIKeyABVYQJLOKFDSPY-UHFFFAOYSA-N
XLogP6.80
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.49
LogP ≤ 56.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-methoxyphenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylate?
The IUPAC name of tert-butyl 3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-methoxyphenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylate (CID 67297107) is tert-butyl 3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-methoxyphenyl)-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-2-methoxyphenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylate?
The canonical SMILES for tert-butyl 3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-methoxyphenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylate is COc1cc(Cl)ccc1C1(C#N)C(CC(C)(C)C)NC(C(=O)OC(C)(C)C)C1c1cccc(Cl)c1F.
What is the InChIKey of tert-butyl 3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-methoxyphenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylate?
The InChIKey is ABVYQJLOKFDSPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33Cl2FN2O3/c1-26(2,3)14-21-28(15-32,18-12-11-16(29)13-20(18)35-7)22(17-9-8-10-19(30)23(17)31)24(33-21)25(34)36-27(4,5)6/h8-13,21-22,24,33H,14H2,1-7H3.
What are the key properties of tert-butyl 3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-methoxyphenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylate?
tert-butyl 3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-methoxyphenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylate has a molecular weight of 535.49 g/mol, XLogP of 6.80, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-methoxyphenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 67297107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).