tert-butyl (2R)-2-[(2R)-1-(3-sulfamoylphenyl)sulfonylpiperidin-2-yl]pyrrolidine-1-carboxylate

C20H31N3O6S2 — CID 52506801

IUPACtert-butyl (2R)-2-[(2R)-1-(3-sulfamoylphenyl)sulfonylpiperidin-2-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@@H]1[C@H]1CCCCN1S(=O)(=O)c1cccc(S(N)(=O)=O)c1
InChIInChI=1S/C20H31N3O6S2/c1-20(2,3)29-19(24)22-12-7-11-17(22)18-10-4-5-13-23(18)31(27,28)16-9-6-8-15(14-16)30(21,25)26/h6,8-9,14,17-18H,4-5,7,10-13H2,1-3H3,(H2,21,25,26)/t17-,18-/m1/s1
InChIKeyFYPCHTWKARQQJN-QZTJIDSGSA-N
MW473.62 g/mol
LogP2.28
Rot. Bonds4

About tert-butyl (2R)-2-[(2R)-1-(3-sulfamoylphenyl)sulfonylpiperidin-2-yl]pyrrolidine-1-carboxylate

tert-butyl (2R)-2-[(2R)-1-(3-sulfamoylphenyl)sulfonylpiperidin-2-yl]pyrrolidine-1-carboxylate (PubChem CID 52506801) has the molecular formula C20H31N3O6S2 and a molecular weight of 473.62 g/mol. Its IUPAC name is tert-butyl (2R)-2-[(2R)-1-(3-sulfamoylphenyl)sulfonylpiperidin-2-yl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-2-[(2R)-1-(3-sulfamoylphenyl)sulfonylpiperidin-2-yl]pyrrolidine-1-carboxylate
PubChem CID52506801
Molecular FormulaC20H31N3O6S2
Molecular Weight473.62 g/mol
Exact Mass473.17
IUPAC Nametert-butyl (2R)-2-[(2R)-1-(3-sulfamoylphenyl)sulfonylpiperidin-2-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@@H]1[C@H]1CCCCN1S(=O)(=O)c1cccc(S(N)(=O)=O)c1
InChIInChI=1S/C20H31N3O6S2/c1-20(2,3)29-19(24)22-12-7-11-17(22)18-10-4-5-13-23(18)31(27,28)16-9-6-8-15(14-16)30(21,25)26/h6,8-9,14,17-18H,4-5,7,10-13H2,1-3H3,(H2,21,25,26)/t17-,18-/m1/s1
InChIKeyFYPCHTWKARQQJN-QZTJIDSGSA-N
XLogP2.28
TPSA127.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.62
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl (2S)-2-[(2R)-1-(3-carbamoyl-4-methylphenyl)sulfonylpiperidin-2-yl]pyrrolidine-1-carboxylate
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CID 101323143
(2R)-1-(3-sulfamoylphenyl)sulfonylpyrrolidine-2-carboxylic acid
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tert-butyl 2-[[(3-sulfamoylbenzoyl)amino]methyl]pyrrolidine-1-carboxylate
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3-[(2S)-2-[(1S)-1-aminoethyl]piperidin-1-yl]sulfonylbenzenesulfonamide
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CID 119984868
tert-butyl N-[[(2R)-1-[3-(bromomethyl)phenyl]sulfonylpiperidin-2-yl]methyl]carbamate
CID 97174304
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tert-butyl (2S)-2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carbonyl]pyrrolidine-1-carboxylate
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CID 25472243
tert-butyl 2-[C-(4-methylphenyl)sulfonylcarbonohydrazonoyl]piperidine-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-[(2R)-1-(3-sulfamoylphenyl)sulfonylpiperidin-2-yl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2R)-2-[(2R)-1-(3-sulfamoylphenyl)sulfonylpiperidin-2-yl]pyrrolidine-1-carboxylate (CID 52506801) is tert-butyl (2R)-2-[(2R)-1-(3-sulfamoylphenyl)sulfonylpiperidin-2-yl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R)-2-[(2R)-1-(3-sulfamoylphenyl)sulfonylpiperidin-2-yl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R)-2-[(2R)-1-(3-sulfamoylphenyl)sulfonylpiperidin-2-yl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@@H]1[C@H]1CCCCN1S(=O)(=O)c1cccc(S(N)(=O)=O)c1.
What is the InChIKey of tert-butyl (2R)-2-[(2R)-1-(3-sulfamoylphenyl)sulfonylpiperidin-2-yl]pyrrolidine-1-carboxylate?
The InChIKey is FYPCHTWKARQQJN-QZTJIDSGSA-N. The full InChI is InChI=1S/C20H31N3O6S2/c1-20(2,3)29-19(24)22-12-7-11-17(22)18-10-4-5-13-23(18)31(27,28)16-9-6-8-15(14-16)30(21,25)26/h6,8-9,14,17-18H,4-5,7,10-13H2,1-3H3,(H2,21,25,26)/t17-,18-/m1/s1.
What are the key properties of tert-butyl (2R)-2-[(2R)-1-(3-sulfamoylphenyl)sulfonylpiperidin-2-yl]pyrrolidine-1-carboxylate?
tert-butyl (2R)-2-[(2R)-1-(3-sulfamoylphenyl)sulfonylpiperidin-2-yl]pyrrolidine-1-carboxylate has a molecular weight of 473.62 g/mol, XLogP of 2.28, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-2-[(2R)-1-(3-sulfamoylphenyl)sulfonylpiperidin-2-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 52506801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).