tert-butyl (2R,4R)-4-[(2,5-dibromophenyl)sulfonylamino]-2-(hydroxymethyl)pyrrolidine-1-carboxylate

C16H22Br2N2O5S — CID 70963376

IUPACtert-butyl (2R,4R)-4-[(2,5-dibromophenyl)sulfonylamino]-2-(hydroxymethyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](NS(=O)(=O)c2cc(Br)ccc2Br)C[C@@H]1CO
InChIInChI=1S/C16H22Br2N2O5S/c1-16(2,3)25-15(22)20-8-11(7-12(20)9-21)19-26(23,24)14-6-10(17)4-5-13(14)18/h4-6,11-12,19,21H,7-9H2,1-3H3/t11-,12-/m1/s1
InChIKeyMVCCJZDFIFYUCM-VXGBXAGGSA-N
MW514.24 g/mol
LogP2.86
Rot. Bonds4

About tert-butyl (2R,4R)-4-[(2,5-dibromophenyl)sulfonylamino]-2-(hydroxymethyl)pyrrolidine-1-carboxylate

tert-butyl (2R,4R)-4-[(2,5-dibromophenyl)sulfonylamino]-2-(hydroxymethyl)pyrrolidine-1-carboxylate (PubChem CID 70963376) has the molecular formula C16H22Br2N2O5S and a molecular weight of 514.24 g/mol. Its IUPAC name is tert-butyl (2R,4R)-4-[(2,5-dibromophenyl)sulfonylamino]-2-(hydroxymethyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,4R)-4-[(2,5-dibromophenyl)sulfonylamino]-2-(hydroxymethyl)pyrrolidine-1-carboxylate
PubChem CID70963376
Molecular FormulaC16H22Br2N2O5S
Molecular Weight514.24 g/mol
Exact Mass511.96
IUPAC Nametert-butyl (2R,4R)-4-[(2,5-dibromophenyl)sulfonylamino]-2-(hydroxymethyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](NS(=O)(=O)c2cc(Br)ccc2Br)C[C@@H]1CO
InChIInChI=1S/C16H22Br2N2O5S/c1-16(2,3)25-15(22)20-8-11(7-12(20)9-21)19-26(23,24)14-6-10(17)4-5-13(14)18/h4-6,11-12,19,21H,7-9H2,1-3H3/t11-,12-/m1/s1
InChIKeyMVCCJZDFIFYUCM-VXGBXAGGSA-N
XLogP2.86
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.24
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze tert-butyl (2R,4R)-4-[(2,5-dibromophenyl)sulfonylamino]-2-(hydroxymethyl)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

Related Compounds

tert-butyl (2R,4R)-4-[(2,5-dibromophenyl)sulfonylamino]-2-(dimethylcarbamoyloxymethyl)pyrrolidine-1-carboxylate
CID 86635167
(2R,4R)-4-[(2,5-dibromophenyl)sulfonylamino]-2-(hydroxymethyl)pyrrolidine-1-carboxylic acid
CID 68851572
tert-butyl (2R,4R)-4-[(2,5-dibromophenyl)sulfonylamino]-2-(naphthalen-2-ylcarbamoyloxymethyl)pyrrolidine-1-carboxylate
CID 68853287
tert-butyl (2R,4R)-4-[(2,5-dibromophenyl)sulfonylamino]-2-(naphthalen-1-ylcarbamoyloxymethyl)pyrrolidine-1-carboxylate
CID 70963391
tert-butyl (2R,4R)-4-[(2,5-dibromophenyl)sulfonylamino]-2-[[3-(trifluoromethyl)phenyl]carbamoyloxymethyl]pyrrolidine-1-carboxylate
CID 68850087
tert-butyl 2-(hydroxymethyl)-4-(methylamino)pyrrolidine-1-carboxylate
CID 52911109
tert-butyl (2S,4S)-2-(hydroxymethyl)-4-(methylamino)pyrrolidine-1-carboxylate
CID 53484855
(2R,4R)-2-(benzylcarbamoyloxymethyl)-4-[(2,5-dibromophenyl)sulfonylamino]pyrrolidine-1-carboxylic acid
CID 68850767
2,5-dibromo-N-(3-methoxycyclobutyl)benzenesulfonamide
CID 113431371
[(2R,4R)-1-cyano-4-[(2,5-dibromophenyl)sulfonylamino]pyrrolidin-2-yl]methyl-ethylcarbamic acid
CID 90744428
N-[[(2R,4R)-1-cyano-4-[(2,5-dibromophenyl)sulfonylamino]pyrrolidin-2-yl]methyl]-2-phenylacetamide
CID 25196125
tert-butyl (2R)-2-(hydroxymethyl)-4-methylpyrrolidine-1-carboxylate
CID 130614753

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,4R)-4-[(2,5-dibromophenyl)sulfonylamino]-2-(hydroxymethyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2R,4R)-4-[(2,5-dibromophenyl)sulfonylamino]-2-(hydroxymethyl)pyrrolidine-1-carboxylate (CID 70963376) is tert-butyl (2R,4R)-4-[(2,5-dibromophenyl)sulfonylamino]-2-(hydroxymethyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,4R)-4-[(2,5-dibromophenyl)sulfonylamino]-2-(hydroxymethyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,4R)-4-[(2,5-dibromophenyl)sulfonylamino]-2-(hydroxymethyl)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@H](NS(=O)(=O)c2cc(Br)ccc2Br)C[C@@H]1CO.
What is the InChIKey of tert-butyl (2R,4R)-4-[(2,5-dibromophenyl)sulfonylamino]-2-(hydroxymethyl)pyrrolidine-1-carboxylate?
The InChIKey is MVCCJZDFIFYUCM-VXGBXAGGSA-N. The full InChI is InChI=1S/C16H22Br2N2O5S/c1-16(2,3)25-15(22)20-8-11(7-12(20)9-21)19-26(23,24)14-6-10(17)4-5-13(14)18/h4-6,11-12,19,21H,7-9H2,1-3H3/t11-,12-/m1/s1.
What are the key properties of tert-butyl (2R,4R)-4-[(2,5-dibromophenyl)sulfonylamino]-2-(hydroxymethyl)pyrrolidine-1-carboxylate?
tert-butyl (2R,4R)-4-[(2,5-dibromophenyl)sulfonylamino]-2-(hydroxymethyl)pyrrolidine-1-carboxylate has a molecular weight of 514.24 g/mol, XLogP of 2.86, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,4R)-4-[(2,5-dibromophenyl)sulfonylamino]-2-(hydroxymethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 70963376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).