tert-butyl (2S)-2-[(2R)-1-(3-carbamoyl-4-methylphenyl)sulfonylpiperidin-2-yl]pyrrolidine-1-carboxylate

C22H33N3O5S — CID 52511122

IUPACtert-butyl (2S)-2-[(2R)-1-(3-carbamoyl-4-methylphenyl)sulfonylpiperidin-2-yl]pyrrolidine-1-carboxylate
SMILESCc1ccc(S(=O)(=O)N2CCCC[C@@H]2[C@@H]2CCCN2C(=O)OC(C)(C)C)cc1C(N)=O
InChIInChI=1S/C22H33N3O5S/c1-15-10-11-16(14-17(15)20(23)26)31(28,29)25-13-6-5-8-19(25)18-9-7-12-24(18)21(27)30-22(2,3)4/h10-11,14,18-19H,5-9,12-13H2,1-4H3,(H2,23,26)/t18-,19+/m0/s1
InChIKeyXTJQBRXRMVJDAU-RBUKOAKNSA-N
MW451.59 g/mol
LogP3.04
Rot. Bonds4

About tert-butyl (2S)-2-[(2R)-1-(3-carbamoyl-4-methylphenyl)sulfonylpiperidin-2-yl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[(2R)-1-(3-carbamoyl-4-methylphenyl)sulfonylpiperidin-2-yl]pyrrolidine-1-carboxylate (PubChem CID 52511122) has the molecular formula C22H33N3O5S and a molecular weight of 451.59 g/mol. Its IUPAC name is tert-butyl (2S)-2-[(2R)-1-(3-carbamoyl-4-methylphenyl)sulfonylpiperidin-2-yl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[(2R)-1-(3-carbamoyl-4-methylphenyl)sulfonylpiperidin-2-yl]pyrrolidine-1-carboxylate
PubChem CID52511122
Molecular FormulaC22H33N3O5S
Molecular Weight451.59 g/mol
Exact Mass451.21
IUPAC Nametert-butyl (2S)-2-[(2R)-1-(3-carbamoyl-4-methylphenyl)sulfonylpiperidin-2-yl]pyrrolidine-1-carboxylate
SMILESCc1ccc(S(=O)(=O)N2CCCC[C@@H]2[C@@H]2CCCN2C(=O)OC(C)(C)C)cc1C(N)=O
InChIInChI=1S/C22H33N3O5S/c1-15-10-11-16(14-17(15)20(23)26)31(28,29)25-13-6-5-8-19(25)18-9-7-12-24(18)21(27)30-22(2,3)4/h10-11,14,18-19H,5-9,12-13H2,1-4H3,(H2,23,26)/t18-,19+/m0/s1
InChIKeyXTJQBRXRMVJDAU-RBUKOAKNSA-N
XLogP3.04
TPSA110.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.59
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[(2R)-1-(3-carbamoyl-4-methylphenyl)sulfonylpiperidin-2-yl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[(2R)-1-(3-carbamoyl-4-methylphenyl)sulfonylpiperidin-2-yl]pyrrolidine-1-carboxylate (CID 52511122) is tert-butyl (2S)-2-[(2R)-1-(3-carbamoyl-4-methylphenyl)sulfonylpiperidin-2-yl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[(2R)-1-(3-carbamoyl-4-methylphenyl)sulfonylpiperidin-2-yl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[(2R)-1-(3-carbamoyl-4-methylphenyl)sulfonylpiperidin-2-yl]pyrrolidine-1-carboxylate is Cc1ccc(S(=O)(=O)N2CCCC[C@@H]2[C@@H]2CCCN2C(=O)OC(C)(C)C)cc1C(N)=O.
What is the InChIKey of tert-butyl (2S)-2-[(2R)-1-(3-carbamoyl-4-methylphenyl)sulfonylpiperidin-2-yl]pyrrolidine-1-carboxylate?
The InChIKey is XTJQBRXRMVJDAU-RBUKOAKNSA-N. The full InChI is InChI=1S/C22H33N3O5S/c1-15-10-11-16(14-17(15)20(23)26)31(28,29)25-13-6-5-8-19(25)18-9-7-12-24(18)21(27)30-22(2,3)4/h10-11,14,18-19H,5-9,12-13H2,1-4H3,(H2,23,26)/t18-,19+/m0/s1.
What are the key properties of tert-butyl (2S)-2-[(2R)-1-(3-carbamoyl-4-methylphenyl)sulfonylpiperidin-2-yl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[(2R)-1-(3-carbamoyl-4-methylphenyl)sulfonylpiperidin-2-yl]pyrrolidine-1-carboxylate has a molecular weight of 451.59 g/mol, XLogP of 3.04, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[(2R)-1-(3-carbamoyl-4-methylphenyl)sulfonylpiperidin-2-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 52511122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).