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

C16H22BrClN2O2 — CID 107239442

IUPACtert-butyl 3-[(3-bromo-4-chlorophenyl)methylamino]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(NCc2ccc(Cl)c(Br)c2)C1
InChIInChI=1S/C16H22BrClN2O2/c1-16(2,3)22-15(21)20-7-6-12(10-20)19-9-11-4-5-14(18)13(17)8-11/h4-5,8,12,19H,6-7,9-10H2,1-3H3
InChIKeyJIRLEIDOMFFRKH-UHFFFAOYSA-N
MW389.72 g/mol
LogP4.20
Rot. Bonds3

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

tert-butyl 3-[(3-bromo-4-chlorophenyl)methylamino]pyrrolidine-1-carboxylate (PubChem CID 107239442) has the molecular formula C16H22BrClN2O2 and a molecular weight of 389.72 g/mol. Its IUPAC name is tert-butyl 3-[(3-bromo-4-chlorophenyl)methylamino]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(3-bromo-4-chlorophenyl)methylamino]pyrrolidine-1-carboxylate
PubChem CID107239442
Molecular FormulaC16H22BrClN2O2
Molecular Weight389.72 g/mol
Exact Mass388.06
IUPAC Nametert-butyl 3-[(3-bromo-4-chlorophenyl)methylamino]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(NCc2ccc(Cl)c(Br)c2)C1
InChIInChI=1S/C16H22BrClN2O2/c1-16(2,3)22-15(21)20-7-6-12(10-20)19-9-11-4-5-14(18)13(17)8-11/h4-5,8,12,19H,6-7,9-10H2,1-3H3
InChIKeyJIRLEIDOMFFRKH-UHFFFAOYSA-N
XLogP4.20
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.72
LogP ≤ 54.20
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 (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
tert-butyl (2R)-3-(3-bromo-5-chloro-2-fluorophenyl)-2-methylpiperazine-1-carboxylate
CID 176677072

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(3-bromo-4-chlorophenyl)methylamino]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[(3-bromo-4-chlorophenyl)methylamino]pyrrolidine-1-carboxylate (CID 107239442) is tert-butyl 3-[(3-bromo-4-chlorophenyl)methylamino]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(3-bromo-4-chlorophenyl)methylamino]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(3-bromo-4-chlorophenyl)methylamino]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(NCc2ccc(Cl)c(Br)c2)C1.
What is the InChIKey of tert-butyl 3-[(3-bromo-4-chlorophenyl)methylamino]pyrrolidine-1-carboxylate?
The InChIKey is JIRLEIDOMFFRKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrClN2O2/c1-16(2,3)22-15(21)20-7-6-12(10-20)19-9-11-4-5-14(18)13(17)8-11/h4-5,8,12,19H,6-7,9-10H2,1-3H3.
What are the key properties of tert-butyl 3-[(3-bromo-4-chlorophenyl)methylamino]pyrrolidine-1-carboxylate?
tert-butyl 3-[(3-bromo-4-chlorophenyl)methylamino]pyrrolidine-1-carboxylate has a molecular weight of 389.72 g/mol, XLogP of 4.20, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(3-bromo-4-chlorophenyl)methylamino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 107239442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).