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

C16H22BrNO2 — CID 20738484

IUPACtert-butyl 2-[(2-bromophenyl)methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1Cc1ccccc1Br
InChIInChI=1S/C16H22BrNO2/c1-16(2,3)20-15(19)18-10-6-8-13(18)11-12-7-4-5-9-14(12)17/h4-5,7,9,13H,6,8,10-11H2,1-3H3
InChIKeySXBXLFCIOIDWBT-UHFFFAOYSA-N
MW340.26 g/mol
LogP4.39
Rot. Bonds2

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

tert-butyl 2-[(2-bromophenyl)methyl]pyrrolidine-1-carboxylate (PubChem CID 20738484) has the molecular formula C16H22BrNO2 and a molecular weight of 340.26 g/mol. Its IUPAC name is tert-butyl 2-[(2-bromophenyl)methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[(2-bromophenyl)methyl]pyrrolidine-1-carboxylate
PubChem CID20738484
Molecular FormulaC16H22BrNO2
Molecular Weight340.26 g/mol
Exact Mass339.08
IUPAC Nametert-butyl 2-[(2-bromophenyl)methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1Cc1ccccc1Br
InChIInChI=1S/C16H22BrNO2/c1-16(2,3)20-15(19)18-10-6-8-13(18)11-12-7-4-5-9-14(12)17/h4-5,7,9,13H,6,8,10-11H2,1-3H3
InChIKeySXBXLFCIOIDWBT-UHFFFAOYSA-N
XLogP4.39
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.26
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze tert-butyl 2-[(2-bromophenyl)methyl]pyrrolidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(2-bromophenyl)methyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[(2-bromophenyl)methyl]pyrrolidine-1-carboxylate (CID 20738484) is tert-butyl 2-[(2-bromophenyl)methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[(2-bromophenyl)methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[(2-bromophenyl)methyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC1Cc1ccccc1Br.
What is the InChIKey of tert-butyl 2-[(2-bromophenyl)methyl]pyrrolidine-1-carboxylate?
The InChIKey is SXBXLFCIOIDWBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrNO2/c1-16(2,3)20-15(19)18-10-6-8-13(18)11-12-7-4-5-9-14(12)17/h4-5,7,9,13H,6,8,10-11H2,1-3H3.
What are the key properties of tert-butyl 2-[(2-bromophenyl)methyl]pyrrolidine-1-carboxylate?
tert-butyl 2-[(2-bromophenyl)methyl]pyrrolidine-1-carboxylate has a molecular weight of 340.26 g/mol, XLogP of 4.39, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(2-bromophenyl)methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 20738484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).