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

C27H29Br2N3O6S — CID 70963391

IUPACtert-butyl (2R,4R)-4-[(2,5-dibromophenyl)sulfonylamino]-2-(naphthalen-1-ylcarbamoyloxymethyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](NS(=O)(=O)c2cc(Br)ccc2Br)C[C@@H]1COC(=O)Nc1cccc2ccccc12
InChIInChI=1S/C27H29Br2N3O6S/c1-27(2,3)38-26(34)32-15-19(31-39(35,36)24-13-18(28)11-12-22(24)29)14-20(32)16-37-25(33)30-23-10-6-8-17-7-4-5-9-21(17)23/h4-13,19-20,31H,14-16H2,1-3H3,(H,30,33)/t19-,20-/m1/s1
InChIKeyADPCYGXRETUPQD-WOJBJXKFSA-N
MW683.42 g/mol
LogP6.27
Rot. Bonds6

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

tert-butyl (2R,4R)-4-[(2,5-dibromophenyl)sulfonylamino]-2-(naphthalen-1-ylcarbamoyloxymethyl)pyrrolidine-1-carboxylate (PubChem CID 70963391) has the molecular formula C27H29Br2N3O6S and a molecular weight of 683.42 g/mol. Its IUPAC name is tert-butyl (2R,4R)-4-[(2,5-dibromophenyl)sulfonylamino]-2-(naphthalen-1-ylcarbamoyloxymethyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,4R)-4-[(2,5-dibromophenyl)sulfonylamino]-2-(naphthalen-1-ylcarbamoyloxymethyl)pyrrolidine-1-carboxylate
PubChem CID70963391
Molecular FormulaC27H29Br2N3O6S
Molecular Weight683.42 g/mol
Exact Mass681.01
IUPAC Nametert-butyl (2R,4R)-4-[(2,5-dibromophenyl)sulfonylamino]-2-(naphthalen-1-ylcarbamoyloxymethyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](NS(=O)(=O)c2cc(Br)ccc2Br)C[C@@H]1COC(=O)Nc1cccc2ccccc12
InChIInChI=1S/C27H29Br2N3O6S/c1-27(2,3)38-26(34)32-15-19(31-39(35,36)24-13-18(28)11-12-22(24)29)14-20(32)16-37-25(33)30-23-10-6-8-17-7-4-5-9-21(17)23/h4-13,19-20,31H,14-16H2,1-3H3,(H,30,33)/t19-,20-/m1/s1
InChIKeyADPCYGXRETUPQD-WOJBJXKFSA-N
XLogP6.27
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.42
LogP ≤ 56.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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-[[3-(trifluoromethyl)phenyl]carbamoyloxymethyl]pyrrolidine-1-carboxylate
CID 68850087
tert-butyl (2R,4R)-4-[(2,5-dibromophenyl)sulfonylamino]-2-(dimethylcarbamoyloxymethyl)pyrrolidine-1-carboxylate
CID 86635167
tert-butyl (2R,4R)-4-[(2,5-dibromophenyl)sulfonylamino]-2-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 70963376
tert-butyl (2S,4S)-2-[(2-methoxycarbonylphenoxy)methyl]-4-[(2,4,6-trimethylphenyl)sulfonylamino]pyrrolidine-1-carboxylate
CID 86595079
tert-butyl (2S)-2-methylpyrrolidine-1-carboxylate;2,5-dibromobenzenesulfonamide
CID 143767561
[(2R,4R)-1-cyano-4-[(2,5-dibromophenyl)sulfonylamino]pyrrolidin-2-yl]methyl-ethylcarbamic acid
CID 90744428
2,5-dibromo-N-[(3R,5R)-1-cyano-5-[[methyl(prop-2-ynyl)amino]methyl]pyrrolidin-3-yl]benzenesulfonamide
CID 25196576
2,5-dibromo-N-(3-methoxycyclobutyl)benzenesulfonamide
CID 113431371
2,5-dibromo-N-[(5R)-1-cyano-5-propan-2-ylpyrrolidin-3-yl]benzenesulfonamide
CID 89142687
(2S,4R)-4-[(3-bromophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylate
CID 11885486
tert-butyl (2S,4R)-2-formamido-4-[[2-(trifluoromethoxy)phenyl]sulfonylamino]pyrrolidine-1-carboxylate
CID 168872983

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,4R)-4-[(2,5-dibromophenyl)sulfonylamino]-2-(naphthalen-1-ylcarbamoyloxymethyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2R,4R)-4-[(2,5-dibromophenyl)sulfonylamino]-2-(naphthalen-1-ylcarbamoyloxymethyl)pyrrolidine-1-carboxylate (CID 70963391) is tert-butyl (2R,4R)-4-[(2,5-dibromophenyl)sulfonylamino]-2-(naphthalen-1-ylcarbamoyloxymethyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,4R)-4-[(2,5-dibromophenyl)sulfonylamino]-2-(naphthalen-1-ylcarbamoyloxymethyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,4R)-4-[(2,5-dibromophenyl)sulfonylamino]-2-(naphthalen-1-ylcarbamoyloxymethyl)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@H](NS(=O)(=O)c2cc(Br)ccc2Br)C[C@@H]1COC(=O)Nc1cccc2ccccc12.
What is the InChIKey of tert-butyl (2R,4R)-4-[(2,5-dibromophenyl)sulfonylamino]-2-(naphthalen-1-ylcarbamoyloxymethyl)pyrrolidine-1-carboxylate?
The InChIKey is ADPCYGXRETUPQD-WOJBJXKFSA-N. The full InChI is InChI=1S/C27H29Br2N3O6S/c1-27(2,3)38-26(34)32-15-19(31-39(35,36)24-13-18(28)11-12-22(24)29)14-20(32)16-37-25(33)30-23-10-6-8-17-7-4-5-9-21(17)23/h4-13,19-20,31H,14-16H2,1-3H3,(H,30,33)/t19-,20-/m1/s1.
What are the key properties of tert-butyl (2R,4R)-4-[(2,5-dibromophenyl)sulfonylamino]-2-(naphthalen-1-ylcarbamoyloxymethyl)pyrrolidine-1-carboxylate?
tert-butyl (2R,4R)-4-[(2,5-dibromophenyl)sulfonylamino]-2-(naphthalen-1-ylcarbamoyloxymethyl)pyrrolidine-1-carboxylate has a molecular weight of 683.42 g/mol, XLogP of 6.27, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,4R)-4-[(2,5-dibromophenyl)sulfonylamino]-2-(naphthalen-1-ylcarbamoyloxymethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 70963391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).