tert-butyl 3-(5-bromo-3-ethyl-N,2-dimethylanilino)pyrrolidine-1-carboxylate

C19H29BrN2O2 — CID 153279476

IUPACtert-butyl 3-(5-bromo-3-ethyl-N,2-dimethylanilino)pyrrolidine-1-carboxylate
SMILESCCc1cc(Br)cc(N(C)C2CCN(C(=O)OC(C)(C)C)C2)c1C
InChIInChI=1S/C19H29BrN2O2/c1-7-14-10-15(20)11-17(13(14)2)21(6)16-8-9-22(12-16)18(23)24-19(3,4)5/h10-11,16H,7-9,12H2,1-6H3
InChIKeyBEARXQCXERUVLJ-UHFFFAOYSA-N
MW397.36 g/mol
LogP4.77
Rot. Bonds3

About tert-butyl 3-(5-bromo-3-ethyl-N,2-dimethylanilino)pyrrolidine-1-carboxylate

tert-butyl 3-(5-bromo-3-ethyl-N,2-dimethylanilino)pyrrolidine-1-carboxylate (PubChem CID 153279476) has the molecular formula C19H29BrN2O2 and a molecular weight of 397.36 g/mol. Its IUPAC name is tert-butyl 3-(5-bromo-3-ethyl-N,2-dimethylanilino)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(5-bromo-3-ethyl-N,2-dimethylanilino)pyrrolidine-1-carboxylate
PubChem CID153279476
Molecular FormulaC19H29BrN2O2
Molecular Weight397.36 g/mol
Exact Mass396.14
IUPAC Nametert-butyl 3-(5-bromo-3-ethyl-N,2-dimethylanilino)pyrrolidine-1-carboxylate
SMILESCCc1cc(Br)cc(N(C)C2CCN(C(=O)OC(C)(C)C)C2)c1C
InChIInChI=1S/C19H29BrN2O2/c1-7-14-10-15(20)11-17(13(14)2)21(6)16-8-9-22(12-16)18(23)24-19(3,4)5/h10-11,16H,7-9,12H2,1-6H3
InChIKeyBEARXQCXERUVLJ-UHFFFAOYSA-N
XLogP4.77
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.36
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 3-[5-bromo-3-ethyl-2-methyl-N-(2,2,2-trifluoroethyl)anilino]pyrrolidine-1-carboxylate
CID 153279506
5-bromo-2-methyl-3-[methyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]benzoic acid
CID 125498102
5-bromo-3-[ethyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-2-methylbenzoic acid
CID 90101733
tert-butyl 3-[(5-bromo-2-pyridinyl)-methylamino]pyrrolidine-1-carboxylate
CID 71647100
tert-butyl (3S)-3-[(2-bromo-4-pyridinyl)methyl-methylamino]pyrrolidine-1-carboxylate
CID 71647363
tert-butyl (3S)-3-[(4,6-dimethylpyrimidin-2-yl)-methylamino]piperidine-1-carboxylate
CID 71646723
tert-butyl (3S)-3-[methyl-[(2-methylphenyl)methyl]amino]pyrrolidine-1-carboxylate
CID 59891400
tert-butyl 3-[methyl(1,3-thiazol-2-yl)amino]pyrrolidine-1-carboxylate
CID 66862825
tert-butyl 3-(3-bromo-5-methylphenyl)pyrrolidine-1-carboxylate
CID 169498844
tert-butyl (3R)-3-[methyl-(5-methyl-2-pyridinyl)amino]pyrrolidine-1-carboxylate
CID 71646670
tert-butyl (3S)-3-[methyl-[5-(trifluoromethyl)-3-pyridinyl]amino]pyrrolidine-1-carboxylate
CID 99906455
methyl 2,4-dimethyl-6-[methyl-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]amino]pyridine-3-carboxylate
CID 163389430

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(5-bromo-3-ethyl-N,2-dimethylanilino)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(5-bromo-3-ethyl-N,2-dimethylanilino)pyrrolidine-1-carboxylate (CID 153279476) is tert-butyl 3-(5-bromo-3-ethyl-N,2-dimethylanilino)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(5-bromo-3-ethyl-N,2-dimethylanilino)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(5-bromo-3-ethyl-N,2-dimethylanilino)pyrrolidine-1-carboxylate is CCc1cc(Br)cc(N(C)C2CCN(C(=O)OC(C)(C)C)C2)c1C.
What is the InChIKey of tert-butyl 3-(5-bromo-3-ethyl-N,2-dimethylanilino)pyrrolidine-1-carboxylate?
The InChIKey is BEARXQCXERUVLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29BrN2O2/c1-7-14-10-15(20)11-17(13(14)2)21(6)16-8-9-22(12-16)18(23)24-19(3,4)5/h10-11,16H,7-9,12H2,1-6H3.
What are the key properties of tert-butyl 3-(5-bromo-3-ethyl-N,2-dimethylanilino)pyrrolidine-1-carboxylate?
tert-butyl 3-(5-bromo-3-ethyl-N,2-dimethylanilino)pyrrolidine-1-carboxylate has a molecular weight of 397.36 g/mol, XLogP of 4.77, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(5-bromo-3-ethyl-N,2-dimethylanilino)pyrrolidine-1-carboxylate is sourced from PubChem (CID 153279476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).