tert-butyl (3S)-3-(methylsulfonimidoyl)pyrrolidine-1-carboxylate

C10H20N2O3S — CID 125499804

IUPACtert-butyl (3S)-3-(methylsulfonimidoyl)pyrrolidine-1-carboxylate
SMILES[H]N=[S@](C)(=O)[C@H]1CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C10H20N2O3S/c1-10(2,3)15-9(13)12-6-5-8(7-12)16(4,11)14/h8,11H,5-7H2,1-4H3/t8-,16+/m0/s1
InChIKeyJYOPAUPKXFQZPE-ZKANADHPSA-N
MW248.35 g/mol
LogP1.67
Rot. Bonds1

About tert-butyl (3S)-3-(methylsulfonimidoyl)pyrrolidine-1-carboxylate

tert-butyl (3S)-3-(methylsulfonimidoyl)pyrrolidine-1-carboxylate (PubChem CID 125499804) has the molecular formula C10H20N2O3S and a molecular weight of 248.35 g/mol. Its IUPAC name is tert-butyl (3S)-3-(methylsulfonimidoyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-(methylsulfonimidoyl)pyrrolidine-1-carboxylate
PubChem CID125499804
Molecular FormulaC10H20N2O3S
Molecular Weight248.35 g/mol
Exact Mass248.12
IUPAC Nametert-butyl (3S)-3-(methylsulfonimidoyl)pyrrolidine-1-carboxylate
SMILES[H]N=[S@](C)(=O)[C@H]1CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C10H20N2O3S/c1-10(2,3)15-9(13)12-6-5-8(7-12)16(4,11)14/h8,11H,5-7H2,1-4H3/t8-,16+/m0/s1
InChIKeyJYOPAUPKXFQZPE-ZKANADHPSA-N
XLogP1.67
TPSA70.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.35
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 3-[(2-methylpropan-2-yl)oxycarbonylsulfamoyl]pyrrolidine-1-carboxylate
CID 166071281
tert-butyl (3R)-3-methylpyrrolidine-1-carboxylate
CID 59070240
tert-butyl 3-sulfamoylpiperidine-1-carboxylate
CID 122702227
tert-butyl 3-[1-(aminomethyl)cyclopropyl]sulfonylpyrrolidine-1-carboxylate
CID 155894661
tert-butyl 3-(4,6-dimethylpyrimidin-2-yl)sulfonylpyrrolidine-1-carboxylate
CID 71634303
tert-butyl 4-pyrrolidin-1-ylsulfonylpiperidine-1-carboxylate
CID 59560785
tert-butyl 3-(4-fluorophenyl)sulfonylpyrrolidine-1-carboxylate
CID 72660054
tert-butyl (3R)-3-(3-methylpyrazin-2-yl)sulfonylpyrrolidine-1-carboxylate
CID 71634218
tert-butyl (3R)-3-hydroxypyrrolidine-1-carboxylate;methanol
CID 145288050
tert-butyl 3-[[(4-hydroxybenzoyl)amino]sulfamoyl]pyrrolidine-1-carboxylate
CID 170033573
tert-butyl 4-(cyclopropylmethylsulfonyl)piperidine-1-carboxylate
CID 86660374
tert-butyl 3-hydroxypyrrolidine-1-carboxylate;tert-butyl 3-methylsulfonyloxypyrrolidine-1-carboxylate
CID 87851758

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-(methylsulfonimidoyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-(methylsulfonimidoyl)pyrrolidine-1-carboxylate (CID 125499804) is tert-butyl (3S)-3-(methylsulfonimidoyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-(methylsulfonimidoyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-(methylsulfonimidoyl)pyrrolidine-1-carboxylate is [H]N=[S@](C)(=O)[C@H]1CCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl (3S)-3-(methylsulfonimidoyl)pyrrolidine-1-carboxylate?
The InChIKey is JYOPAUPKXFQZPE-ZKANADHPSA-N. The full InChI is InChI=1S/C10H20N2O3S/c1-10(2,3)15-9(13)12-6-5-8(7-12)16(4,11)14/h8,11H,5-7H2,1-4H3/t8-,16+/m0/s1.
What are the key properties of tert-butyl (3S)-3-(methylsulfonimidoyl)pyrrolidine-1-carboxylate?
tert-butyl (3S)-3-(methylsulfonimidoyl)pyrrolidine-1-carboxylate has a molecular weight of 248.35 g/mol, XLogP of 1.67, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-(methylsulfonimidoyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 125499804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).