tert-butyl 2-[2-(4-bromophenyl)ethyl]pyrrolidine-1-carboxylate

C17H24BrNO2 — CID 58185539

IUPACtert-butyl 2-[2-(4-bromophenyl)ethyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1CCc1ccc(Br)cc1
InChIInChI=1S/C17H24BrNO2/c1-17(2,3)21-16(20)19-12-4-5-15(19)11-8-13-6-9-14(18)10-7-13/h6-7,9-10,15H,4-5,8,11-12H2,1-3H3
InChIKeyVJGPOAABGNQLGH-UHFFFAOYSA-N
MW354.29 g/mol
LogP4.78
Rot. Bonds3

About tert-butyl 2-[2-(4-bromophenyl)ethyl]pyrrolidine-1-carboxylate

tert-butyl 2-[2-(4-bromophenyl)ethyl]pyrrolidine-1-carboxylate (PubChem CID 58185539) has the molecular formula C17H24BrNO2 and a molecular weight of 354.29 g/mol. Its IUPAC name is tert-butyl 2-[2-(4-bromophenyl)ethyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[2-(4-bromophenyl)ethyl]pyrrolidine-1-carboxylate
PubChem CID58185539
Molecular FormulaC17H24BrNO2
Molecular Weight354.29 g/mol
Exact Mass353.10
IUPAC Nametert-butyl 2-[2-(4-bromophenyl)ethyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1CCc1ccc(Br)cc1
InChIInChI=1S/C17H24BrNO2/c1-17(2,3)21-16(20)19-12-4-5-15(19)11-8-13-6-9-14(18)10-7-13/h6-7,9-10,15H,4-5,8,11-12H2,1-3H3
InChIKeyVJGPOAABGNQLGH-UHFFFAOYSA-N
XLogP4.78
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.29
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

tert-butyl 2-[2-[4-(4-bromophenyl)anilino]ethyl]pyrrolidine-1-carboxylate
CID 160674172
tert-butyl (2R)-2-(4-bromophenyl)pyrrolidine-1-carboxylate
CID 67158206
4-[5-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]ethyl]-2-pyridinyl]benzoic acid
CID 175660612
tert-butyl 2-[[(3,4-dibromophenyl)methylamino]methyl]pyrrolidine-1-carboxylate
CID 107248932
3-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]propanoic acid
CID 10824137
tert-butyl (2S)-2-[(5-bromo-2-pyridinyl)oxymethyl]pyrrolidine-1-carboxylate
CID 97172833
tert-butyl 2-[[(5-bromo-2-pyridinyl)amino]methyl]pyrrolidine-1-carboxylate
CID 67090767
tert-butyl 2-[2-(5-bromopyrazin-2-yl)ethyl]piperidine-1-carboxylate
CID 66509380
tert-butyl (2R)-2-[[(6-bromo-3-pyridinyl)methylamino]methyl]pyrrolidine-1-carboxylate
CID 97172776
tert-butyl 2-(3-chloropropyl)pyrrolidine-1-carboxylate
CID 114293374
tert-butyl (2S)-2-[(4-bromophenyl)methylcarbamoylcarbamoyl]pyrrolidine-1-carboxylate
CID 71138687
tert-butyl 2-(methylaminomethyl)pyrrolidine-1-carboxylate;ethane
CID 166086054

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-(4-bromophenyl)ethyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[2-(4-bromophenyl)ethyl]pyrrolidine-1-carboxylate (CID 58185539) is tert-butyl 2-[2-(4-bromophenyl)ethyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[2-(4-bromophenyl)ethyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[2-(4-bromophenyl)ethyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC1CCc1ccc(Br)cc1.
What is the InChIKey of tert-butyl 2-[2-(4-bromophenyl)ethyl]pyrrolidine-1-carboxylate?
The InChIKey is VJGPOAABGNQLGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24BrNO2/c1-17(2,3)21-16(20)19-12-4-5-15(19)11-8-13-6-9-14(18)10-7-13/h6-7,9-10,15H,4-5,8,11-12H2,1-3H3.
What are the key properties of tert-butyl 2-[2-(4-bromophenyl)ethyl]pyrrolidine-1-carboxylate?
tert-butyl 2-[2-(4-bromophenyl)ethyl]pyrrolidine-1-carboxylate has a molecular weight of 354.29 g/mol, XLogP of 4.78, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2-(4-bromophenyl)ethyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 58185539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).