tert-butyl (2S)-1-methylsulfonylpyrrolidine-2-carboxylate

C10H19NO4S — CID 81004587

IUPACtert-butyl (2S)-1-methylsulfonylpyrrolidine-2-carboxylate
SMILESCC(C)(C)OC(=O)[C@@H]1CCCN1S(C)(=O)=O
InChIInChI=1S/C10H19NO4S/c1-10(2,3)15-9(12)8-6-5-7-11(8)16(4,13)14/h8H,5-7H2,1-4H3/t8-/m0/s1
InChIKeyMNBJAMRYQJWIRR-QMMMGPOBSA-N
MW249.33 g/mol
LogP0.75
Rot. Bonds2

About tert-butyl (2S)-1-methylsulfonylpyrrolidine-2-carboxylate

tert-butyl (2S)-1-methylsulfonylpyrrolidine-2-carboxylate (PubChem CID 81004587) has the molecular formula C10H19NO4S and a molecular weight of 249.33 g/mol. Its IUPAC name is tert-butyl (2S)-1-methylsulfonylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-1-methylsulfonylpyrrolidine-2-carboxylate
PubChem CID81004587
Molecular FormulaC10H19NO4S
Molecular Weight249.33 g/mol
Exact Mass249.10
IUPAC Nametert-butyl (2S)-1-methylsulfonylpyrrolidine-2-carboxylate
SMILESCC(C)(C)OC(=O)[C@@H]1CCCN1S(C)(=O)=O
InChIInChI=1S/C10H19NO4S/c1-10(2,3)15-9(12)8-6-5-7-11(8)16(4,13)14/h8H,5-7H2,1-4H3/t8-/m0/s1
InChIKeyMNBJAMRYQJWIRR-QMMMGPOBSA-N
XLogP0.75
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.33
LogP ≤ 50.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl (2S)-1-cyclopropylsulfonylpyrrolidine-2-carboxylate
CID 81004849
tert-butyl (2S)-1-(dimethylsulfamoyl)pyrrolidine-2-carboxylate
CID 81005721
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
tert-butyl (2S)-1-(2-methoxyethylsulfonyl)pyrrolidine-2-carboxylate
CID 81004501
tert-butyl 1-hydroxypyrrolidine-2-carboxylate
CID 22666904
tert-butyl 4-(1-methylsulfonylpyrrolidine-2-carbonyl)-1,4-diazepane-1-carboxylate
CID 110281045
tert-butyl (2R)-2-[(1-methylsulfonylpyrrolidine-2-carbonyl)amino]propanoate
CID 81000032
tert-butyl (2R)-1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonylpyrrolidine-2-carboxylate
CID 95789114
(2S)-2-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-1-carboxylic acid
CID 13299703
tert-butyl (2S)-1-(3-methylsulfonylpropyl)pyrrolidine-2-carboxylate
CID 81002807

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-1-methylsulfonylpyrrolidine-2-carboxylate?
The IUPAC name of tert-butyl (2S)-1-methylsulfonylpyrrolidine-2-carboxylate (CID 81004587) is tert-butyl (2S)-1-methylsulfonylpyrrolidine-2-carboxylate.
What is the SMILES notation for tert-butyl (2S)-1-methylsulfonylpyrrolidine-2-carboxylate?
The canonical SMILES for tert-butyl (2S)-1-methylsulfonylpyrrolidine-2-carboxylate is CC(C)(C)OC(=O)[C@@H]1CCCN1S(C)(=O)=O.
What is the InChIKey of tert-butyl (2S)-1-methylsulfonylpyrrolidine-2-carboxylate?
The InChIKey is MNBJAMRYQJWIRR-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H19NO4S/c1-10(2,3)15-9(12)8-6-5-7-11(8)16(4,13)14/h8H,5-7H2,1-4H3/t8-/m0/s1.
What are the key properties of tert-butyl (2S)-1-methylsulfonylpyrrolidine-2-carboxylate?
tert-butyl (2S)-1-methylsulfonylpyrrolidine-2-carboxylate has a molecular weight of 249.33 g/mol, XLogP of 0.75, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-1-methylsulfonylpyrrolidine-2-carboxylate is sourced from PubChem (CID 81004587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).