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

C12H21NO4S — CID 81004849

IUPACtert-butyl (2S)-1-cyclopropylsulfonylpyrrolidine-2-carboxylate
SMILESCC(C)(C)OC(=O)[C@@H]1CCCN1S(=O)(=O)C1CC1
InChIInChI=1S/C12H21NO4S/c1-12(2,3)17-11(14)10-5-4-8-13(10)18(15,16)9-6-7-9/h9-10H,4-8H2,1-3H3/t10-/m0/s1
InChIKeyPQOOBJKTWKGSDL-JTQLQIEISA-N
MW275.37 g/mol
LogP1.28
Rot. Bonds3

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

tert-butyl (2S)-1-cyclopropylsulfonylpyrrolidine-2-carboxylate (PubChem CID 81004849) has the molecular formula C12H21NO4S and a molecular weight of 275.37 g/mol. Its IUPAC name is tert-butyl (2S)-1-cyclopropylsulfonylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-1-cyclopropylsulfonylpyrrolidine-2-carboxylate
PubChem CID81004849
Molecular FormulaC12H21NO4S
Molecular Weight275.37 g/mol
Exact Mass275.12
IUPAC Nametert-butyl (2S)-1-cyclopropylsulfonylpyrrolidine-2-carboxylate
SMILESCC(C)(C)OC(=O)[C@@H]1CCCN1S(=O)(=O)C1CC1
InChIInChI=1S/C12H21NO4S/c1-12(2,3)17-11(14)10-5-4-8-13(10)18(15,16)9-6-7-9/h9-10H,4-8H2,1-3H3/t10-/m0/s1
InChIKeyPQOOBJKTWKGSDL-JTQLQIEISA-N
XLogP1.28
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.37
LogP ≤ 51.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl (2S)-1-methylsulfonylpyrrolidine-2-carboxylate
CID 81004587
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
methyl 1-cyclopropylsulfonylpiperidine-2-carboxylate
CID 79033025
tert-butyl 1-hydroxypyrrolidine-2-carboxylate
CID 22666904
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
[2-methyl-1-[2-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]azanium
CID 23254328
tert-butyl (2R)-1-propan-2-ylpyrrolidine-2-carboxylate
CID 115320230

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-1-cyclopropylsulfonylpyrrolidine-2-carboxylate?
The IUPAC name of tert-butyl (2S)-1-cyclopropylsulfonylpyrrolidine-2-carboxylate (CID 81004849) is tert-butyl (2S)-1-cyclopropylsulfonylpyrrolidine-2-carboxylate.
What is the SMILES notation for tert-butyl (2S)-1-cyclopropylsulfonylpyrrolidine-2-carboxylate?
The canonical SMILES for tert-butyl (2S)-1-cyclopropylsulfonylpyrrolidine-2-carboxylate is CC(C)(C)OC(=O)[C@@H]1CCCN1S(=O)(=O)C1CC1.
What is the InChIKey of tert-butyl (2S)-1-cyclopropylsulfonylpyrrolidine-2-carboxylate?
The InChIKey is PQOOBJKTWKGSDL-JTQLQIEISA-N. The full InChI is InChI=1S/C12H21NO4S/c1-12(2,3)17-11(14)10-5-4-8-13(10)18(15,16)9-6-7-9/h9-10H,4-8H2,1-3H3/t10-/m0/s1.
What are the key properties of tert-butyl (2S)-1-cyclopropylsulfonylpyrrolidine-2-carboxylate?
tert-butyl (2S)-1-cyclopropylsulfonylpyrrolidine-2-carboxylate has a molecular weight of 275.37 g/mol, XLogP of 1.28, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-1-cyclopropylsulfonylpyrrolidine-2-carboxylate is sourced from PubChem (CID 81004849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).