tert-butyl 3-[1-(5-bromo-2-fluorophenyl)ethylamino]pyrrolidine-1-carboxylate

C17H24BrFN2O2 — CID 107239382

IUPACtert-butyl 3-[1-(5-bromo-2-fluorophenyl)ethylamino]pyrrolidine-1-carboxylate
SMILESCC(NC1CCN(C(=O)OC(C)(C)C)C1)c1cc(Br)ccc1F
InChIInChI=1S/C17H24BrFN2O2/c1-11(14-9-12(18)5-6-15(14)19)20-13-7-8-21(10-13)16(22)23-17(2,3)4/h5-6,9,11,13,20H,7-8,10H2,1-4H3
InChIKeyJYVXALOMATULER-UHFFFAOYSA-N
MW387.29 g/mol
LogP4.25
Rot. Bonds3

About tert-butyl 3-[1-(5-bromo-2-fluorophenyl)ethylamino]pyrrolidine-1-carboxylate

tert-butyl 3-[1-(5-bromo-2-fluorophenyl)ethylamino]pyrrolidine-1-carboxylate (PubChem CID 107239382) has the molecular formula C17H24BrFN2O2 and a molecular weight of 387.29 g/mol. Its IUPAC name is tert-butyl 3-[1-(5-bromo-2-fluorophenyl)ethylamino]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[1-(5-bromo-2-fluorophenyl)ethylamino]pyrrolidine-1-carboxylate
PubChem CID107239382
Molecular FormulaC17H24BrFN2O2
Molecular Weight387.29 g/mol
Exact Mass386.10
IUPAC Nametert-butyl 3-[1-(5-bromo-2-fluorophenyl)ethylamino]pyrrolidine-1-carboxylate
SMILESCC(NC1CCN(C(=O)OC(C)(C)C)C1)c1cc(Br)ccc1F
InChIInChI=1S/C17H24BrFN2O2/c1-11(14-9-12(18)5-6-15(14)19)20-13-7-8-21(10-13)16(22)23-17(2,3)4/h5-6,9,11,13,20H,7-8,10H2,1-4H3
InChIKeyJYVXALOMATULER-UHFFFAOYSA-N
XLogP4.25
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.29
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 3-[[(1R)-1-(2-fluorophenyl)ethyl]amino]pyrrolidine-1-carboxylate
CID 103821019
tert-butyl 3-[1-(4-bromophenyl)ethylamino]pyrrolidine-1-carboxylate
CID 103711104
tert-butyl 3-[1-(3,5-difluorophenyl)ethylamino]pyrrolidine-1-carboxylate
CID 103783496
tert-butyl 3-[1-(2,4-dihydroxyphenyl)ethylamino]pyrrolidine-1-carboxylate
CID 107239371
tert-butyl 3-[1-(3-fluorophenyl)ethylamino]pyrrolidine-1-carboxylate
CID 103711103
tert-butyl 3-[1-(3,4-dimethylphenyl)ethylamino]pyrrolidine-1-carboxylate
CID 107239352
tert-butyl 3-[1-(2-fluorophenyl)ethylamino]azetidine-1-carboxylate
CID 63302812
tert-butyl (3S)-3-[1-(1H-pyrrol-2-yl)ethylamino]pyrrolidine-1-carboxylate
CID 71633333
tert-butyl (3R)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]pyrrolidine-1-carboxylate
CID 121478883
tert-butyl (3S)-3-[[(1S)-1-naphthalen-1-ylethyl]amino]pyrrolidine-1-carboxylate
CID 175358217
2-[4-[1-(5-bromo-2-fluorophenyl)ethylamino]piperidin-1-yl]acetamide
CID 81298064
tert-butyl (3S)-3-[[(1R)-1-(5-methyl-1-propan-2-ylpyrazol-4-yl)ethyl]amino]pyrrolidine-1-carboxylate
CID 99833211

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[1-(5-bromo-2-fluorophenyl)ethylamino]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[1-(5-bromo-2-fluorophenyl)ethylamino]pyrrolidine-1-carboxylate (CID 107239382) is tert-butyl 3-[1-(5-bromo-2-fluorophenyl)ethylamino]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[1-(5-bromo-2-fluorophenyl)ethylamino]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[1-(5-bromo-2-fluorophenyl)ethylamino]pyrrolidine-1-carboxylate is CC(NC1CCN(C(=O)OC(C)(C)C)C1)c1cc(Br)ccc1F.
What is the InChIKey of tert-butyl 3-[1-(5-bromo-2-fluorophenyl)ethylamino]pyrrolidine-1-carboxylate?
The InChIKey is JYVXALOMATULER-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24BrFN2O2/c1-11(14-9-12(18)5-6-15(14)19)20-13-7-8-21(10-13)16(22)23-17(2,3)4/h5-6,9,11,13,20H,7-8,10H2,1-4H3.
What are the key properties of tert-butyl 3-[1-(5-bromo-2-fluorophenyl)ethylamino]pyrrolidine-1-carboxylate?
tert-butyl 3-[1-(5-bromo-2-fluorophenyl)ethylamino]pyrrolidine-1-carboxylate has a molecular weight of 387.29 g/mol, XLogP of 4.25, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[1-(5-bromo-2-fluorophenyl)ethylamino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 107239382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).