tert-butyl (3R,4S)-3-hydroxy-4-(methylsulfonylsulfanylmethyl)pyrrolidine-1-carboxylate

C11H21NO5S2 — CID 142675756

IUPACtert-butyl (3R,4S)-3-hydroxy-4-(methylsulfonylsulfanylmethyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](CSS(C)(=O)=O)[C@@H](O)C1
InChIInChI=1S/C11H21NO5S2/c1-11(2,3)17-10(14)12-5-8(9(13)6-12)7-18-19(4,15)16/h8-9,13H,5-7H2,1-4H3/t8-,9+/m1/s1
InChIKeyUGVAOQMOMBSHFF-BDAKNGLRSA-N
MW311.43 g/mol
LogP0.91
Rot. Bonds3

About tert-butyl (3R,4S)-3-hydroxy-4-(methylsulfonylsulfanylmethyl)pyrrolidine-1-carboxylate

tert-butyl (3R,4S)-3-hydroxy-4-(methylsulfonylsulfanylmethyl)pyrrolidine-1-carboxylate (PubChem CID 142675756) has the molecular formula C11H21NO5S2 and a molecular weight of 311.43 g/mol. Its IUPAC name is tert-butyl (3R,4S)-3-hydroxy-4-(methylsulfonylsulfanylmethyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R,4S)-3-hydroxy-4-(methylsulfonylsulfanylmethyl)pyrrolidine-1-carboxylate
PubChem CID142675756
Molecular FormulaC11H21NO5S2
Molecular Weight311.43 g/mol
Exact Mass311.09
IUPAC Nametert-butyl (3R,4S)-3-hydroxy-4-(methylsulfonylsulfanylmethyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](CSS(C)(=O)=O)[C@@H](O)C1
InChIInChI=1S/C11H21NO5S2/c1-11(2,3)17-10(14)12-5-8(9(13)6-12)7-18-19(4,15)16/h8-9,13H,5-7H2,1-4H3/t8-,9+/m1/s1
InChIKeyUGVAOQMOMBSHFF-BDAKNGLRSA-N
XLogP0.91
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.43
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (3S,4S)-3-hydroxy-4-(methylsulfanylmethyl)pyrrolidine-1-carboxylate
CID 59842031
tert-butyl (3S,4S)-3-ethyl-4-hydroxypyrrolidine-1-carboxylate
CID 59842033
tert-butyl (3R,4R)-3,4-dihydroxypyrrolidine-1-carboxylate
CID 54062816
tert-butyl (3R)-3-hydroxy-4-(methylaminomethyl)pyrrolidine-1-carboxylate
CID 130204392
tert-butyl 3-hydroxy-4-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxylate
CID 155160956
tert-butyl (3R,4R,5R,6S)-3,4,5,6-tetrahydroxyazepane-1-carboxylate
CID 139845782
tert-butyl 3-hydroxy-4-prop-2-enylpyrrolidine-1-carboxylate
CID 20780852
tert-butyl (3S,4S)-3-hydroxy-4-(methylsulfanylmethyl)pyrrolidine-1-carboxylate;methanol;(3S,4S)-4-(methylsulfanylmethyl)pyrrolidin-3-ol;hydrochloride
CID 158798793
tert-butyl (3S,4S)-3,4-bis(hydroxymethyl)pyrrolidine-1-carboxylate
CID 59512458
acetic acid;tert-butyl (3S,4S)-3-amino-4-hydroxypyrrolidine-1-carboxylate
CID 138393610
tert-butyl 3-amino-4-(methylsulfanylmethyl)pyrrolidine-1-carboxylate
CID 57257295
tert-butyl (3R,4S)-3-hydroxy-4-(pyrazin-2-ylsulfanylmethyl)pyrrolidine-1-carboxylate
CID 90059765

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,4S)-3-hydroxy-4-(methylsulfonylsulfanylmethyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3R,4S)-3-hydroxy-4-(methylsulfonylsulfanylmethyl)pyrrolidine-1-carboxylate (CID 142675756) is tert-butyl (3R,4S)-3-hydroxy-4-(methylsulfonylsulfanylmethyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R,4S)-3-hydroxy-4-(methylsulfonylsulfanylmethyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R,4S)-3-hydroxy-4-(methylsulfonylsulfanylmethyl)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@H](CSS(C)(=O)=O)[C@@H](O)C1.
What is the InChIKey of tert-butyl (3R,4S)-3-hydroxy-4-(methylsulfonylsulfanylmethyl)pyrrolidine-1-carboxylate?
The InChIKey is UGVAOQMOMBSHFF-BDAKNGLRSA-N. The full InChI is InChI=1S/C11H21NO5S2/c1-11(2,3)17-10(14)12-5-8(9(13)6-12)7-18-19(4,15)16/h8-9,13H,5-7H2,1-4H3/t8-,9+/m1/s1.
What are the key properties of tert-butyl (3R,4S)-3-hydroxy-4-(methylsulfonylsulfanylmethyl)pyrrolidine-1-carboxylate?
tert-butyl (3R,4S)-3-hydroxy-4-(methylsulfonylsulfanylmethyl)pyrrolidine-1-carboxylate has a molecular weight of 311.43 g/mol, XLogP of 0.91, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R,4S)-3-hydroxy-4-(methylsulfonylsulfanylmethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 142675756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).