tert-butyl (2S)-1-(3-methylsulfonylpropyl)pyrrolidine-2-carboxylate

C13H25NO4S — CID 81002807

IUPACtert-butyl (2S)-1-(3-methylsulfonylpropyl)pyrrolidine-2-carboxylate
SMILESCC(C)(C)OC(=O)[C@@H]1CCCN1CCCS(C)(=O)=O
InChIInChI=1S/C13H25NO4S/c1-13(2,3)18-12(15)11-7-5-8-14(11)9-6-10-19(4,16)17/h11H,5-10H2,1-4H3/t11-/m0/s1
InChIKeyMQDLXYRZMIUONG-NSHDSACASA-N
MW291.41 g/mol
LogP1.23
Rot. Bonds5

About tert-butyl (2S)-1-(3-methylsulfonylpropyl)pyrrolidine-2-carboxylate

tert-butyl (2S)-1-(3-methylsulfonylpropyl)pyrrolidine-2-carboxylate (PubChem CID 81002807) has the molecular formula C13H25NO4S and a molecular weight of 291.41 g/mol. Its IUPAC name is tert-butyl (2S)-1-(3-methylsulfonylpropyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-1-(3-methylsulfonylpropyl)pyrrolidine-2-carboxylate
PubChem CID81002807
Molecular FormulaC13H25NO4S
Molecular Weight291.41 g/mol
Exact Mass291.15
IUPAC Nametert-butyl (2S)-1-(3-methylsulfonylpropyl)pyrrolidine-2-carboxylate
SMILESCC(C)(C)OC(=O)[C@@H]1CCCN1CCCS(C)(=O)=O
InChIInChI=1S/C13H25NO4S/c1-13(2,3)18-12(15)11-7-5-8-14(11)9-6-10-19(4,16)17/h11H,5-10H2,1-4H3/t11-/m0/s1
InChIKeyMQDLXYRZMIUONG-NSHDSACASA-N
XLogP1.23
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.41
LogP ≤ 51.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl (2S)-1-butylpyrrolidine-2-carboxylate
CID 81002235
tert-butyl (2R)-1-nonylpyrrolidine-2-carboxylate
CID 115537600
tert-butyl (2S)-1-(2-propan-2-ylsulfonylethyl)pyrrolidine-2-carboxylate
CID 103773648
tert-butyl 1-propylpyrrolidine-2-carboxylate
CID 23383587
tert-butyl (2R,6R)-6-methyl-1-(3-methylsulfonylpropyl)piperidine-2-carboxylate
CID 126817043
tert-butyl (2S)-1-(3-ethylsulfanylpropyl)pyrrolidine-2-carboxylate
CID 103773649
tert-butyl (2S)-1-(3-amino-3-oxopropyl)pyrrolidine-2-carboxylate
CID 81001922
tert-butyl (2R)-1-(aminomethyl)pyrrolidine-2-carboxylate
CID 93046631
tert-butyl (2R)-1-(3-methoxy-3-methylbutyl)pyrrolidine-2-carboxylate
CID 102977800
tert-butyl (2R)-1-(2-cyanoethyl)pyrrolidine-2-carboxylate
CID 80709651
tert-butyl (2S)-1-but-3-enylpyrrolidine-2-carboxylate
CID 81002810
[1-(3-methylsulfonylpropyl)pyrrolidin-2-yl]-piperazin-1-ylmethanone
CID 63192291

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-1-(3-methylsulfonylpropyl)pyrrolidine-2-carboxylate?
The IUPAC name of tert-butyl (2S)-1-(3-methylsulfonylpropyl)pyrrolidine-2-carboxylate (CID 81002807) is tert-butyl (2S)-1-(3-methylsulfonylpropyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for tert-butyl (2S)-1-(3-methylsulfonylpropyl)pyrrolidine-2-carboxylate?
The canonical SMILES for tert-butyl (2S)-1-(3-methylsulfonylpropyl)pyrrolidine-2-carboxylate is CC(C)(C)OC(=O)[C@@H]1CCCN1CCCS(C)(=O)=O.
What is the InChIKey of tert-butyl (2S)-1-(3-methylsulfonylpropyl)pyrrolidine-2-carboxylate?
The InChIKey is MQDLXYRZMIUONG-NSHDSACASA-N. The full InChI is InChI=1S/C13H25NO4S/c1-13(2,3)18-12(15)11-7-5-8-14(11)9-6-10-19(4,16)17/h11H,5-10H2,1-4H3/t11-/m0/s1.
What are the key properties of tert-butyl (2S)-1-(3-methylsulfonylpropyl)pyrrolidine-2-carboxylate?
tert-butyl (2S)-1-(3-methylsulfonylpropyl)pyrrolidine-2-carboxylate has a molecular weight of 291.41 g/mol, XLogP of 1.23, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-1-(3-methylsulfonylpropyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 81002807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).