tert-butyl 3-[(4-bromophenyl)methylsulfonylamino]pyrrolidine-1-carboxylate

C16H23BrN2O4S — CID 71629704

IUPACtert-butyl 3-[(4-bromophenyl)methylsulfonylamino]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(NS(=O)(=O)Cc2ccc(Br)cc2)C1
InChIInChI=1S/C16H23BrN2O4S/c1-16(2,3)23-15(20)19-9-8-14(10-19)18-24(21,22)11-12-4-6-13(17)7-5-12/h4-7,14,18H,8-11H2,1-3H3
InChIKeyCEDUKCILSJDESV-UHFFFAOYSA-N
MW419.34 g/mol
LogP2.88
Rot. Bonds4

About tert-butyl 3-[(4-bromophenyl)methylsulfonylamino]pyrrolidine-1-carboxylate

tert-butyl 3-[(4-bromophenyl)methylsulfonylamino]pyrrolidine-1-carboxylate (PubChem CID 71629704) has the molecular formula C16H23BrN2O4S and a molecular weight of 419.34 g/mol. Its IUPAC name is tert-butyl 3-[(4-bromophenyl)methylsulfonylamino]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(4-bromophenyl)methylsulfonylamino]pyrrolidine-1-carboxylate
PubChem CID71629704
Molecular FormulaC16H23BrN2O4S
Molecular Weight419.34 g/mol
Exact Mass418.06
IUPAC Nametert-butyl 3-[(4-bromophenyl)methylsulfonylamino]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(NS(=O)(=O)Cc2ccc(Br)cc2)C1
InChIInChI=1S/C16H23BrN2O4S/c1-16(2,3)23-15(20)19-9-8-14(10-19)18-24(21,22)11-12-4-6-13(17)7-5-12/h4-7,14,18H,8-11H2,1-3H3
InChIKeyCEDUKCILSJDESV-UHFFFAOYSA-N
XLogP2.88
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.34
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl (3S)-3-[(4-fluorophenyl)methylsulfonylamino]piperidine-1-carboxylate
CID 97171780
tert-butyl (3S)-3-[(4-methoxyphenyl)methylsulfonylamino]piperidine-1-carboxylate
CID 97168234
tert-butyl 3-[(2-fluorophenyl)methylsulfonylamino]pyrrolidine-1-carboxylate
CID 71629714
tert-butyl 4-[(4-bromophenyl)methylsulfonylmethyl]piperidine-1-carboxylate
CID 148568248
tert-butyl (3R)-3-[(3-chlorophenyl)methylsulfonylamino]piperidine-1-carboxylate
CID 97171783
tert-butyl 3-[1-(4-bromophenyl)ethylamino]pyrrolidine-1-carboxylate
CID 103711104
tert-butyl 4-[(2-fluorophenyl)methylsulfonylamino]piperidine-1-carboxylate
CID 71629905
tert-butyl (3R)-3-[(2-fluorophenyl)methylsulfonylamino]piperidine-1-carboxylate
CID 97171789
tert-butyl 3-(ethylsulfonylamino)piperidine-1-carboxylate
CID 75994051
tert-butyl (3S)-3-[[2-(4-bromophenyl)ethylamino]methyl]pyrrolidine-1-carboxylate
CID 97057080
tert-butyl (3R)-3-[(4-bromothiophen-3-yl)sulfonylamino]pyrrolidine-1-carboxylate
CID 70256800
tert-butyl 3-[2-(4-bromophenyl)ethylamino]azetidine-1-carboxylate
CID 57355328

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(4-bromophenyl)methylsulfonylamino]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[(4-bromophenyl)methylsulfonylamino]pyrrolidine-1-carboxylate (CID 71629704) is tert-butyl 3-[(4-bromophenyl)methylsulfonylamino]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(4-bromophenyl)methylsulfonylamino]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(4-bromophenyl)methylsulfonylamino]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(NS(=O)(=O)Cc2ccc(Br)cc2)C1.
What is the InChIKey of tert-butyl 3-[(4-bromophenyl)methylsulfonylamino]pyrrolidine-1-carboxylate?
The InChIKey is CEDUKCILSJDESV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BrN2O4S/c1-16(2,3)23-15(20)19-9-8-14(10-19)18-24(21,22)11-12-4-6-13(17)7-5-12/h4-7,14,18H,8-11H2,1-3H3.
What are the key properties of tert-butyl 3-[(4-bromophenyl)methylsulfonylamino]pyrrolidine-1-carboxylate?
tert-butyl 3-[(4-bromophenyl)methylsulfonylamino]pyrrolidine-1-carboxylate has a molecular weight of 419.34 g/mol, XLogP of 2.88, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(4-bromophenyl)methylsulfonylamino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 71629704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).