tert-butyl 2-[[(3,4-dibromophenyl)methylamino]methyl]pyrrolidine-1-carboxylate

C17H24Br2N2O2 — CID 107248932

IUPACtert-butyl 2-[[(3,4-dibromophenyl)methylamino]methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1CNCc1ccc(Br)c(Br)c1
InChIInChI=1S/C17H24Br2N2O2/c1-17(2,3)23-16(22)21-8-4-5-13(21)11-20-10-12-6-7-14(18)15(19)9-12/h6-7,9,13,20H,4-5,8,10-11H2,1-3H3
InChIKeyVNCGJWXEAGYGOK-UHFFFAOYSA-N
MW448.20 g/mol
LogP4.70
Rot. Bonds4

About tert-butyl 2-[[(3,4-dibromophenyl)methylamino]methyl]pyrrolidine-1-carboxylate

tert-butyl 2-[[(3,4-dibromophenyl)methylamino]methyl]pyrrolidine-1-carboxylate (PubChem CID 107248932) has the molecular formula C17H24Br2N2O2 and a molecular weight of 448.20 g/mol. Its IUPAC name is tert-butyl 2-[[(3,4-dibromophenyl)methylamino]methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[[(3,4-dibromophenyl)methylamino]methyl]pyrrolidine-1-carboxylate
PubChem CID107248932
Molecular FormulaC17H24Br2N2O2
Molecular Weight448.20 g/mol
Exact Mass446.02
IUPAC Nametert-butyl 2-[[(3,4-dibromophenyl)methylamino]methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1CNCc1ccc(Br)c(Br)c1
InChIInChI=1S/C17H24Br2N2O2/c1-17(2,3)23-16(22)21-8-4-5-13(21)11-20-10-12-6-7-14(18)15(19)9-12/h6-7,9,13,20H,4-5,8,10-11H2,1-3H3
InChIKeyVNCGJWXEAGYGOK-UHFFFAOYSA-N
XLogP4.70
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.20
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl (2R)-2-[[(2-bromo-4-pyridinyl)methylamino]methyl]pyrrolidine-1-carboxylate
CID 97172784
tert-butyl (2R)-2-[[(6-bromo-3-pyridinyl)methylamino]methyl]pyrrolidine-1-carboxylate
CID 97172776
tert-butyl 2-[[(3,4-difluorophenyl)methylamino]methyl]piperidine-1-carboxylate
CID 113227594
tert-butyl (2R)-2-[(pyridin-4-ylmethylamino)methyl]pyrrolidine-1-carboxylate
CID 97172788
tert-butyl (2R)-2-[[(2-bromophenyl)methylamino]methyl]piperidine-1-carboxylate
CID 97056784
tert-butyl 2-[[(2,6-dichlorophenyl)methylamino]methyl]pyrrolidine-1-carboxylate
CID 107248919
tert-butyl 2-[[(5-bromothiophen-2-yl)methylamino]methyl]piperidine-1-carboxylate
CID 106633702
tert-butyl 2-[(2-bromo-4,6-dimethylanilino)methyl]pyrrolidine-1-carboxylate
CID 106639023
tert-butyl 2-[2-(4-bromophenyl)ethyl]pyrrolidine-1-carboxylate
CID 58185539
tert-butyl 2-(methylaminomethyl)pyrrolidine-1-carboxylate;ethane
CID 166086054
tert-butyl 3-[(3,4-dibromophenyl)methylamino]piperidine-1-carboxylate
CID 107241473
tert-butyl 2-[(1,2-oxazol-3-ylmethylamino)methyl]pyrrolidine-1-carboxylate
CID 106638873

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[(3,4-dibromophenyl)methylamino]methyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[[(3,4-dibromophenyl)methylamino]methyl]pyrrolidine-1-carboxylate (CID 107248932) is tert-butyl 2-[[(3,4-dibromophenyl)methylamino]methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[[(3,4-dibromophenyl)methylamino]methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[[(3,4-dibromophenyl)methylamino]methyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC1CNCc1ccc(Br)c(Br)c1.
What is the InChIKey of tert-butyl 2-[[(3,4-dibromophenyl)methylamino]methyl]pyrrolidine-1-carboxylate?
The InChIKey is VNCGJWXEAGYGOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24Br2N2O2/c1-17(2,3)23-16(22)21-8-4-5-13(21)11-20-10-12-6-7-14(18)15(19)9-12/h6-7,9,13,20H,4-5,8,10-11H2,1-3H3.
What are the key properties of tert-butyl 2-[[(3,4-dibromophenyl)methylamino]methyl]pyrrolidine-1-carboxylate?
tert-butyl 2-[[(3,4-dibromophenyl)methylamino]methyl]pyrrolidine-1-carboxylate has a molecular weight of 448.20 g/mol, XLogP of 4.70, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[(3,4-dibromophenyl)methylamino]methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 107248932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).