tert-butyl 3-(2-bromo-4-chloro-6-ethyl-N-methylanilino)pyrrolidine-1-carboxylate

C18H26BrClN2O2 — CID 164871665

IUPACtert-butyl 3-(2-bromo-4-chloro-6-ethyl-N-methylanilino)pyrrolidine-1-carboxylate
SMILESCCc1cc(Cl)cc(Br)c1N(C)C1CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C18H26BrClN2O2/c1-6-12-9-13(20)10-15(19)16(12)21(5)14-7-8-22(11-14)17(23)24-18(2,3)4/h9-10,14H,6-8,11H2,1-5H3
InChIKeySGRWWNJFXOZVBJ-UHFFFAOYSA-N
MW417.78 g/mol
LogP5.11
Rot. Bonds3

About tert-butyl 3-(2-bromo-4-chloro-6-ethyl-N-methylanilino)pyrrolidine-1-carboxylate

tert-butyl 3-(2-bromo-4-chloro-6-ethyl-N-methylanilino)pyrrolidine-1-carboxylate (PubChem CID 164871665) has the molecular formula C18H26BrClN2O2 and a molecular weight of 417.78 g/mol. Its IUPAC name is tert-butyl 3-(2-bromo-4-chloro-6-ethyl-N-methylanilino)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(2-bromo-4-chloro-6-ethyl-N-methylanilino)pyrrolidine-1-carboxylate
PubChem CID164871665
Molecular FormulaC18H26BrClN2O2
Molecular Weight417.78 g/mol
Exact Mass416.09
IUPAC Nametert-butyl 3-(2-bromo-4-chloro-6-ethyl-N-methylanilino)pyrrolidine-1-carboxylate
SMILESCCc1cc(Cl)cc(Br)c1N(C)C1CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C18H26BrClN2O2/c1-6-12-9-13(20)10-15(19)16(12)21(5)14-7-8-22(11-14)17(23)24-18(2,3)4/h9-10,14H,6-8,11H2,1-5H3
InChIKeySGRWWNJFXOZVBJ-UHFFFAOYSA-N
XLogP5.11
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.78
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(2-bromo-4-chloro-6-ethyl-N-methylanilino)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(2-bromo-4-chloro-6-ethyl-N-methylanilino)pyrrolidine-1-carboxylate (CID 164871665) is tert-butyl 3-(2-bromo-4-chloro-6-ethyl-N-methylanilino)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(2-bromo-4-chloro-6-ethyl-N-methylanilino)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(2-bromo-4-chloro-6-ethyl-N-methylanilino)pyrrolidine-1-carboxylate is CCc1cc(Cl)cc(Br)c1N(C)C1CCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-(2-bromo-4-chloro-6-ethyl-N-methylanilino)pyrrolidine-1-carboxylate?
The InChIKey is SGRWWNJFXOZVBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26BrClN2O2/c1-6-12-9-13(20)10-15(19)16(12)21(5)14-7-8-22(11-14)17(23)24-18(2,3)4/h9-10,14H,6-8,11H2,1-5H3.
What are the key properties of tert-butyl 3-(2-bromo-4-chloro-6-ethyl-N-methylanilino)pyrrolidine-1-carboxylate?
tert-butyl 3-(2-bromo-4-chloro-6-ethyl-N-methylanilino)pyrrolidine-1-carboxylate has a molecular weight of 417.78 g/mol, XLogP of 5.11, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(2-bromo-4-chloro-6-ethyl-N-methylanilino)pyrrolidine-1-carboxylate is sourced from PubChem (CID 164871665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).