tert-butyl 2-[[(3-bromo-4-chlorophenyl)methylamino]methyl]pyrrolidine-1-carboxylate

C17H24BrClN2O2 — CID 107249037

IUPACtert-butyl 2-[[(3-bromo-4-chlorophenyl)methylamino]methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1CNCc1ccc(Cl)c(Br)c1
InChIInChI=1S/C17H24BrClN2O2/c1-17(2,3)23-16(22)21-8-4-5-13(21)11-20-10-12-6-7-15(19)14(18)9-12/h6-7,9,13,20H,4-5,8,10-11H2,1-3H3
InChIKeyXBMNYEXMACLXBQ-UHFFFAOYSA-N
MW403.75 g/mol
LogP4.59
Rot. Bonds4

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

tert-butyl 2-[[(3-bromo-4-chlorophenyl)methylamino]methyl]pyrrolidine-1-carboxylate (PubChem CID 107249037) has the molecular formula C17H24BrClN2O2 and a molecular weight of 403.75 g/mol. Its IUPAC name is tert-butyl 2-[[(3-bromo-4-chlorophenyl)methylamino]methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[[(3-bromo-4-chlorophenyl)methylamino]methyl]pyrrolidine-1-carboxylate
PubChem CID107249037
Molecular FormulaC17H24BrClN2O2
Molecular Weight403.75 g/mol
Exact Mass402.07
IUPAC Nametert-butyl 2-[[(3-bromo-4-chlorophenyl)methylamino]methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1CNCc1ccc(Cl)c(Br)c1
InChIInChI=1S/C17H24BrClN2O2/c1-17(2,3)23-16(22)21-8-4-5-13(21)11-20-10-12-6-7-15(19)14(18)9-12/h6-7,9,13,20H,4-5,8,10-11H2,1-3H3
InChIKeyXBMNYEXMACLXBQ-UHFFFAOYSA-N
XLogP4.59
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.75
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl N-[(3-bromo-4-chlorophenyl)methyl]carbamate
CID 163343313
rac-tert-butyl (2R,3R)-3-amino-2-(3-bromophenyl)pyrrolidine-1-carboxylate
CID 125453443
Tert-butyl 3-amino-2-(3-bromophenyl)pyrrolidine-1-carboxylate
CID 137703422
tert-butyl N-[2-amino-2-(4-bromo-3-chlorophenyl)ethyl]carbamate
CID 165663426
tert-butyl (2S,3S)-3-(3-bromo-5-chloro-2-fluorophenyl)-2-methylpiperazine-1-carboxylate
CID 176127197
tert-butyl (3R,5R)-3-(3-bromo-5-chloro-2-fluorophenyl)-5-methylpiperazine-1-carboxylate
CID 176127252
Tert-butyl 3-(3-bromo-5-chloro-2-fluorophenyl)piperazine-1-carboxylate
CID 176127405
tert-butyl (3S,5S)-3-(3-bromo-5-chloro-2-fluorophenyl)-5-methylpiperazine-1-carboxylate
CID 176127427
Tert-butyl 3-(3-bromo-5-chloro-2-fluorophenyl)-5-methylpiperazine-1-carboxylate
CID 176127614
Tert-butyl 3-(3-bromo-5-chloro-2-fluorophenyl)-2-methylpiperazine-1-carboxylate
CID 176590573
tert-butyl (2R,3R)-3-(3-bromo-5-chloro-2-fluorophenyl)-2-methylpiperazine-1-carboxylate
CID 176590665
tert-butyl (3S,5R)-3-(3-bromo-5-chloro-2-fluorophenyl)-5-methylpiperazine-1-carboxylate
CID 176590701

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[(3-bromo-4-chlorophenyl)methylamino]methyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[[(3-bromo-4-chlorophenyl)methylamino]methyl]pyrrolidine-1-carboxylate (CID 107249037) is tert-butyl 2-[[(3-bromo-4-chlorophenyl)methylamino]methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[[(3-bromo-4-chlorophenyl)methylamino]methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[[(3-bromo-4-chlorophenyl)methylamino]methyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC1CNCc1ccc(Cl)c(Br)c1.
What is the InChIKey of tert-butyl 2-[[(3-bromo-4-chlorophenyl)methylamino]methyl]pyrrolidine-1-carboxylate?
The InChIKey is XBMNYEXMACLXBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24BrClN2O2/c1-17(2,3)23-16(22)21-8-4-5-13(21)11-20-10-12-6-7-15(19)14(18)9-12/h6-7,9,13,20H,4-5,8,10-11H2,1-3H3.
What are the key properties of tert-butyl 2-[[(3-bromo-4-chlorophenyl)methylamino]methyl]pyrrolidine-1-carboxylate?
tert-butyl 2-[[(3-bromo-4-chlorophenyl)methylamino]methyl]pyrrolidine-1-carboxylate has a molecular weight of 403.75 g/mol, XLogP of 4.59, 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-bromo-4-chlorophenyl)methylamino]methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 107249037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).