tert-butyl 3-[1-(4-bromophenyl)ethylamino]pyrrolidine-1-carboxylate

C17H25BrN2O2 — CID 103711104

IUPACtert-butyl 3-[1-(4-bromophenyl)ethylamino]pyrrolidine-1-carboxylate
SMILESCC(NC1CCN(C(=O)OC(C)(C)C)C1)c1ccc(Br)cc1
InChIInChI=1S/C17H25BrN2O2/c1-12(13-5-7-14(18)8-6-13)19-15-9-10-20(11-15)16(21)22-17(2,3)4/h5-8,12,15,19H,9-11H2,1-4H3
InChIKeyPFXSRFCAXIUIQC-UHFFFAOYSA-N
MW369.30 g/mol
LogP4.11
Rot. Bonds3

About tert-butyl 3-[1-(4-bromophenyl)ethylamino]pyrrolidine-1-carboxylate

tert-butyl 3-[1-(4-bromophenyl)ethylamino]pyrrolidine-1-carboxylate (PubChem CID 103711104) has the molecular formula C17H25BrN2O2 and a molecular weight of 369.30 g/mol. Its IUPAC name is tert-butyl 3-[1-(4-bromophenyl)ethylamino]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[1-(4-bromophenyl)ethylamino]pyrrolidine-1-carboxylate
PubChem CID103711104
Molecular FormulaC17H25BrN2O2
Molecular Weight369.30 g/mol
Exact Mass368.11
IUPAC Nametert-butyl 3-[1-(4-bromophenyl)ethylamino]pyrrolidine-1-carboxylate
SMILESCC(NC1CCN(C(=O)OC(C)(C)C)C1)c1ccc(Br)cc1
InChIInChI=1S/C17H25BrN2O2/c1-12(13-5-7-14(18)8-6-13)19-15-9-10-20(11-15)16(21)22-17(2,3)4/h5-8,12,15,19H,9-11H2,1-4H3
InChIKeyPFXSRFCAXIUIQC-UHFFFAOYSA-N
XLogP4.11
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.30
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 3-[1-(3,4-dimethylphenyl)ethylamino]pyrrolidine-1-carboxylate
CID 107239352
tert-butyl 3-[1-(3,5-difluorophenyl)ethylamino]pyrrolidine-1-carboxylate
CID 103783496
tert-butyl 3-[1-(5-bromo-2-fluorophenyl)ethylamino]pyrrolidine-1-carboxylate
CID 107239382
tert-butyl (3R)-3-(1-phenylethylamino)piperidine-1-carboxylate
CID 174899378
tert-butyl 3-[1-(3-fluorophenyl)ethylamino]pyrrolidine-1-carboxylate
CID 103711103
tert-butyl 3-[1-(4-bromophenyl)ethylcarbamoyl]piperidine-1-carboxylate
CID 24515347
tert-butyl (3S)-3-[1-(1H-pyrrol-2-yl)ethylamino]pyrrolidine-1-carboxylate
CID 71633333
tert-butyl (3R)-3-[(5-bromo-2-pyridinyl)amino]pyrrolidine-1-carboxylate
CID 71629441
tert-butyl 3-[[(1R)-1-(2-fluorophenyl)ethyl]amino]pyrrolidine-1-carboxylate
CID 103821019
tert-butyl 3-[[1-(4-fluorophenyl)-1-hydroxypropan-2-yl]amino]pyrrolidine-1-carboxylate
CID 75471872
tert-butyl 3-[1-(2,4-dihydroxyphenyl)ethylamino]pyrrolidine-1-carboxylate
CID 107239371
tert-butyl (3S)-3-[[(1S)-1-pyrazin-2-ylethyl]amino]pyrrolidine-1-carboxylate
CID 97175478

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[1-(4-bromophenyl)ethylamino]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[1-(4-bromophenyl)ethylamino]pyrrolidine-1-carboxylate (CID 103711104) is tert-butyl 3-[1-(4-bromophenyl)ethylamino]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[1-(4-bromophenyl)ethylamino]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[1-(4-bromophenyl)ethylamino]pyrrolidine-1-carboxylate is CC(NC1CCN(C(=O)OC(C)(C)C)C1)c1ccc(Br)cc1.
What is the InChIKey of tert-butyl 3-[1-(4-bromophenyl)ethylamino]pyrrolidine-1-carboxylate?
The InChIKey is PFXSRFCAXIUIQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25BrN2O2/c1-12(13-5-7-14(18)8-6-13)19-15-9-10-20(11-15)16(21)22-17(2,3)4/h5-8,12,15,19H,9-11H2,1-4H3.
What are the key properties of tert-butyl 3-[1-(4-bromophenyl)ethylamino]pyrrolidine-1-carboxylate?
tert-butyl 3-[1-(4-bromophenyl)ethylamino]pyrrolidine-1-carboxylate has a molecular weight of 369.30 g/mol, XLogP of 4.11, 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-(4-bromophenyl)ethylamino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 103711104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).