tert-butyl 2-[(2-bromo-4,6-dimethylanilino)methyl]pyrrolidine-1-carboxylate

C18H27BrN2O2 — CID 106639023

IUPACtert-butyl 2-[(2-bromo-4,6-dimethylanilino)methyl]pyrrolidine-1-carboxylate
SMILESCc1cc(C)c(NCC2CCCN2C(=O)OC(C)(C)C)c(Br)c1
InChIInChI=1S/C18H27BrN2O2/c1-12-9-13(2)16(15(19)10-12)20-11-14-7-6-8-21(14)17(22)23-18(3,4)5/h9-10,14,20H,6-8,11H2,1-5H3
InChIKeyUANHEPLWLAZQDB-UHFFFAOYSA-N
MW383.33 g/mol
LogP4.88
Rot. Bonds3

About tert-butyl 2-[(2-bromo-4,6-dimethylanilino)methyl]pyrrolidine-1-carboxylate

tert-butyl 2-[(2-bromo-4,6-dimethylanilino)methyl]pyrrolidine-1-carboxylate (PubChem CID 106639023) has the molecular formula C18H27BrN2O2 and a molecular weight of 383.33 g/mol. Its IUPAC name is tert-butyl 2-[(2-bromo-4,6-dimethylanilino)methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[(2-bromo-4,6-dimethylanilino)methyl]pyrrolidine-1-carboxylate
PubChem CID106639023
Molecular FormulaC18H27BrN2O2
Molecular Weight383.33 g/mol
Exact Mass382.13
IUPAC Nametert-butyl 2-[(2-bromo-4,6-dimethylanilino)methyl]pyrrolidine-1-carboxylate
SMILESCc1cc(C)c(NCC2CCCN2C(=O)OC(C)(C)C)c(Br)c1
InChIInChI=1S/C18H27BrN2O2/c1-12-9-13(2)16(15(19)10-12)20-11-14-7-6-8-21(14)17(22)23-18(3,4)5/h9-10,14,20H,6-8,11H2,1-5H3
InChIKeyUANHEPLWLAZQDB-UHFFFAOYSA-N
XLogP4.88
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.33
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 2-[(2,4,6-trifluoroanilino)methyl]pyrrolidine-1-carboxylate
CID 106638684
tert-butyl 2-[[(3,4-dibromophenyl)methylamino]methyl]pyrrolidine-1-carboxylate
CID 107248932
tert-butyl (2S)-2-[[(5-methylpyrimidin-2-yl)amino]methyl]pyrrolidine-1-carboxylate
CID 123611889
tert-butyl 2-[(3-hydroxy-4-methylanilino)methyl]pyrrolidine-1-carboxylate
CID 107700259
tert-butyl (2S)-2-[[(5-methyl-2-pyridinyl)amino]methyl]pyrrolidine-1-carboxylate
CID 97176737
tert-butyl (2S)-2-[(4-cyano-2,6-difluoroanilino)methyl]pyrrolidine-1-carboxylate
CID 67091046
tert-butyl 2-[[(4,5-dimethylthiophen-2-yl)methylamino]methyl]pyrrolidine-1-carboxylate
CID 106638640
tert-butyl 2-(methylaminomethyl)pyrrolidine-1-carboxylate;ethane
CID 166086054
tert-butyl 2-[(3,4,5-trifluoroanilino)methyl]pyrrolidine-1-carboxylate
CID 106638370
tert-butyl 2-[2-(2,4-dimethylphenyl)-2-oxoethyl]pyrrolidine-1-carboxylate
CID 103724047
tert-butyl 2-[[(5-bromo-2-pyridinyl)amino]methyl]pyrrolidine-1-carboxylate
CID 67090767
tert-butyl 2-[(4-fluoroanilino)methyl]pyrrolidine-1-carboxylate
CID 103846096

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(2-bromo-4,6-dimethylanilino)methyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[(2-bromo-4,6-dimethylanilino)methyl]pyrrolidine-1-carboxylate (CID 106639023) is tert-butyl 2-[(2-bromo-4,6-dimethylanilino)methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[(2-bromo-4,6-dimethylanilino)methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[(2-bromo-4,6-dimethylanilino)methyl]pyrrolidine-1-carboxylate is Cc1cc(C)c(NCC2CCCN2C(=O)OC(C)(C)C)c(Br)c1.
What is the InChIKey of tert-butyl 2-[(2-bromo-4,6-dimethylanilino)methyl]pyrrolidine-1-carboxylate?
The InChIKey is UANHEPLWLAZQDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27BrN2O2/c1-12-9-13(2)16(15(19)10-12)20-11-14-7-6-8-21(14)17(22)23-18(3,4)5/h9-10,14,20H,6-8,11H2,1-5H3.
What are the key properties of tert-butyl 2-[(2-bromo-4,6-dimethylanilino)methyl]pyrrolidine-1-carboxylate?
tert-butyl 2-[(2-bromo-4,6-dimethylanilino)methyl]pyrrolidine-1-carboxylate has a molecular weight of 383.33 g/mol, XLogP of 4.88, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(2-bromo-4,6-dimethylanilino)methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 106639023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).