tert-butyl (2S)-2-methylpyrrolidine-1-carboxylate;2,5-dibromobenzenesulfonamide

C16H24Br2N2O4S — CID 143767561

IUPACtert-butyl (2S)-2-methylpyrrolidine-1-carboxylate;2,5-dibromobenzenesulfonamide
SMILESC[C@H]1CCCN1C(=O)OC(C)(C)C.NS(=O)(=O)c1cc(Br)ccc1Br
InChIInChI=1S/C10H19NO2.C6H5Br2NO2S/c1-8-6-5-7-11(8)9(12)13-10(2,3)4;7-4-1-2-5(8)6(3-4)12(9,10)11/h8H,5-7H2,1-4H3;1-3H,(H2,9,10,11)/t8-;/m0./s1
InChIKeyYMYXORWYEVWJAG-QRPNPIFTSA-N
MW500.25 g/mol
LogP4.26
Rot. Bonds1

About tert-butyl (2S)-2-methylpyrrolidine-1-carboxylate;2,5-dibromobenzenesulfonamide

tert-butyl (2S)-2-methylpyrrolidine-1-carboxylate;2,5-dibromobenzenesulfonamide (PubChem CID 143767561) has the molecular formula C16H24Br2N2O4S and a molecular weight of 500.25 g/mol. Its IUPAC name is tert-butyl (2S)-2-methylpyrrolidine-1-carboxylate;2,5-dibromobenzenesulfonamide.

Molecular Properties

Compound Nametert-butyl (2S)-2-methylpyrrolidine-1-carboxylate;2,5-dibromobenzenesulfonamide
PubChem CID143767561
Molecular FormulaC16H24Br2N2O4S
Molecular Weight500.25 g/mol
Exact Mass497.98
IUPAC Nametert-butyl (2S)-2-methylpyrrolidine-1-carboxylate;2,5-dibromobenzenesulfonamide
SMILESC[C@H]1CCCN1C(=O)OC(C)(C)C.NS(=O)(=O)c1cc(Br)ccc1Br
InChIInChI=1S/C10H19NO2.C6H5Br2NO2S/c1-8-6-5-7-11(8)9(12)13-10(2,3)4;7-4-1-2-5(8)6(3-4)12(9,10)11/h8H,5-7H2,1-4H3;1-3H,(H2,9,10,11)/t8-;/m0./s1
InChIKeyYMYXORWYEVWJAG-QRPNPIFTSA-N
XLogP4.26
TPSA89.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.25
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 2-methylpiperidine-1-carboxylate;ethane
CID 153328823
tert-butyl (2R)-2-(4-bromophenyl)pyrrolidine-1-carboxylate
CID 67158206
tert-butyl 2-(4-bromo-2-fluorophenyl)pyrrolidine-1-carboxylate
CID 53419955
tert-butyl (2R)-2-(3-bromophenyl)pyrrolidine-1-carboxylate
CID 86332501
tert-butyl 2-(4-bromo-3-methylphenyl)pyrrolidine-1-carboxylate
CID 53419960
tert-butyl (2R)-2-(2-bromo-5-methoxyphenyl)pyrrolidine-1-carboxylate
CID 124634931
(2S)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-sulfonic acid
CID 141429067
tert-butyl (2R,4R)-4-[(2,5-dibromophenyl)sulfonylamino]-2-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 70963376
tert-butyl 4-(3-bromophenyl)sulfonyl-2-methylpiperazine-1-carboxylate
CID 66570173
tert-butyl 2-[(4-bromo-2-methylphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 68808253
tert-butyl (2R)-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]pyrrolidine-1-carboxylate
CID 101323143
1-(2,5-dibromophenyl)sulfonyl-2-methylpiperidine
CID 5025166

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-methylpyrrolidine-1-carboxylate;2,5-dibromobenzenesulfonamide?
The IUPAC name of tert-butyl (2S)-2-methylpyrrolidine-1-carboxylate;2,5-dibromobenzenesulfonamide (CID 143767561) is tert-butyl (2S)-2-methylpyrrolidine-1-carboxylate;2,5-dibromobenzenesulfonamide.
What is the SMILES notation for tert-butyl (2S)-2-methylpyrrolidine-1-carboxylate;2,5-dibromobenzenesulfonamide?
The canonical SMILES for tert-butyl (2S)-2-methylpyrrolidine-1-carboxylate;2,5-dibromobenzenesulfonamide is C[C@H]1CCCN1C(=O)OC(C)(C)C.NS(=O)(=O)c1cc(Br)ccc1Br.
What is the InChIKey of tert-butyl (2S)-2-methylpyrrolidine-1-carboxylate;2,5-dibromobenzenesulfonamide?
The InChIKey is YMYXORWYEVWJAG-QRPNPIFTSA-N. The full InChI is InChI=1S/C10H19NO2.C6H5Br2NO2S/c1-8-6-5-7-11(8)9(12)13-10(2,3)4;7-4-1-2-5(8)6(3-4)12(9,10)11/h8H,5-7H2,1-4H3;1-3H,(H2,9,10,11)/t8-;/m0./s1.
What are the key properties of tert-butyl (2S)-2-methylpyrrolidine-1-carboxylate;2,5-dibromobenzenesulfonamide?
tert-butyl (2S)-2-methylpyrrolidine-1-carboxylate;2,5-dibromobenzenesulfonamide has a molecular weight of 500.25 g/mol, XLogP of 4.26, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-methylpyrrolidine-1-carboxylate;2,5-dibromobenzenesulfonamide is sourced from PubChem (CID 143767561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).