tert-butyl (2R)-1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonylpyrrolidine-2-carboxylate

C15H28N2O5S — CID 95789114

IUPACtert-butyl (2R)-1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonylpyrrolidine-2-carboxylate
SMILESC[C@@H]1CN(S(=O)(=O)N2CCC[C@@H]2C(=O)OC(C)(C)C)C[C@H](C)O1
InChIInChI=1S/C15H28N2O5S/c1-11-9-16(10-12(2)21-11)23(19,20)17-8-6-7-13(17)14(18)22-15(3,4)5/h11-13H,6-10H2,1-5H3/t11-,12+,13-/m1/s1
InChIKeyXBPSPIREGBNNKF-FRRDWIJNSA-N
MW348.47 g/mol
LogP1.15
Rot. Bonds3

About tert-butyl (2R)-1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonylpyrrolidine-2-carboxylate

tert-butyl (2R)-1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonylpyrrolidine-2-carboxylate (PubChem CID 95789114) has the molecular formula C15H28N2O5S and a molecular weight of 348.47 g/mol. Its IUPAC name is tert-butyl (2R)-1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonylpyrrolidine-2-carboxylate
PubChem CID95789114
Molecular FormulaC15H28N2O5S
Molecular Weight348.47 g/mol
Exact Mass348.17
IUPAC Nametert-butyl (2R)-1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonylpyrrolidine-2-carboxylate
SMILESC[C@@H]1CN(S(=O)(=O)N2CCC[C@@H]2C(=O)OC(C)(C)C)C[C@H](C)O1
InChIInChI=1S/C15H28N2O5S/c1-11-9-16(10-12(2)21-11)23(19,20)17-8-6-7-13(17)14(18)22-15(3,4)5/h11-13H,6-10H2,1-5H3/t11-,12+,13-/m1/s1
InChIKeyXBPSPIREGBNNKF-FRRDWIJNSA-N
XLogP1.15
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.47
LogP ≤ 51.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-1-(2,6-dimethylmorpholin-4-yl)sulfonylpyrrolidine-2-carboxylic acid
CID 55150411
tert-butyl (2S)-1-methylsulfonylpyrrolidine-2-carboxylate
CID 81004587
tert-butyl (2S)-1-cyclopropylsulfonylpyrrolidine-2-carboxylate
CID 81004849
tert-butyl (2S)-1-(dimethylsulfamoyl)pyrrolidine-2-carboxylate
CID 81005721
benzyl 1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonylpiperidine-2-carboxylate
CID 70127873
tert-butyl (2R)-1-(cyclopropylmethylsulfonyl)pyrrolidine-2-carboxylate
CID 81320304
tert-butyl (2S)-1-(diethylsulfamoyl)pyrrolidine-2-carboxylate
CID 81005114
tert-butyl (2R)-1-(methoxycarbonylsulfamoyl)pyrrolidine-2-carboxylate
CID 104929274
methyl 4-(2,6-dimethylmorpholin-4-yl)sulfonylmorpholine-3-carboxylate
CID 115672140
tert-butyl (2S)-1-(2-methoxyethylsulfonyl)pyrrolidine-2-carboxylate
CID 81004501
tert-butyl 1-hydroxypyrrolidine-2-carboxylate
CID 22666904
methyl 1-(4-methylpiperidin-1-yl)sulfonylpyrrolidine-2-carboxylate
CID 43423409

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonylpyrrolidine-2-carboxylate?
The IUPAC name of tert-butyl (2R)-1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonylpyrrolidine-2-carboxylate (CID 95789114) is tert-butyl (2R)-1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonylpyrrolidine-2-carboxylate.
What is the SMILES notation for tert-butyl (2R)-1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonylpyrrolidine-2-carboxylate?
The canonical SMILES for tert-butyl (2R)-1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonylpyrrolidine-2-carboxylate is C[C@@H]1CN(S(=O)(=O)N2CCC[C@@H]2C(=O)OC(C)(C)C)C[C@H](C)O1.
What is the InChIKey of tert-butyl (2R)-1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonylpyrrolidine-2-carboxylate?
The InChIKey is XBPSPIREGBNNKF-FRRDWIJNSA-N. The full InChI is InChI=1S/C15H28N2O5S/c1-11-9-16(10-12(2)21-11)23(19,20)17-8-6-7-13(17)14(18)22-15(3,4)5/h11-13H,6-10H2,1-5H3/t11-,12+,13-/m1/s1.
What are the key properties of tert-butyl (2R)-1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonylpyrrolidine-2-carboxylate?
tert-butyl (2R)-1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonylpyrrolidine-2-carboxylate has a molecular weight of 348.47 g/mol, XLogP of 1.15, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonylpyrrolidine-2-carboxylate is sourced from PubChem (CID 95789114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).