[(3S)-3-sulfanylpyrrolidin-1-yl] 2,2-dimethylpropanoate

C9H17NO2S — CID 174754591

IUPAC[(3S)-3-sulfanylpyrrolidin-1-yl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)ON1CC[C@H](S)C1
InChIInChI=1S/C9H17NO2S/c1-9(2,3)8(11)12-10-5-4-7(13)6-10/h7,13H,4-6H2,1-3H3/t7-/m0/s1
InChIKeyVZGSUAVPFZFMGH-ZETCQYMHSA-N
MW203.31 g/mol
LogP1.49
Rot. Bonds1

About [(3S)-3-sulfanylpyrrolidin-1-yl] 2,2-dimethylpropanoate

[(3S)-3-sulfanylpyrrolidin-1-yl] 2,2-dimethylpropanoate (PubChem CID 174754591) has the molecular formula C9H17NO2S and a molecular weight of 203.31 g/mol. Its IUPAC name is [(3S)-3-sulfanylpyrrolidin-1-yl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(3S)-3-sulfanylpyrrolidin-1-yl] 2,2-dimethylpropanoate
PubChem CID174754591
Molecular FormulaC9H17NO2S
Molecular Weight203.31 g/mol
Exact Mass203.10
IUPAC Name[(3S)-3-sulfanylpyrrolidin-1-yl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)ON1CC[C@H](S)C1
InChIInChI=1S/C9H17NO2S/c1-9(2,3)8(11)12-10-5-4-7(13)6-10/h7,13H,4-6H2,1-3H3/t7-/m0/s1
InChIKeyVZGSUAVPFZFMGH-ZETCQYMHSA-N
XLogP1.49
TPSA29.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.31
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

[(3S)-3-sulfanylpiperidin-1-yl] 2,2-dimethylpropanoate
CID 175267538
[(3R)-3-fluoropyrrolidin-1-yl] 2,2-dimethylpropanoate
CID 174512176
[(3S)-3-acetylpyrrolidin-1-yl] 2,2-dimethylpropanoate
CID 174712806
[(3R)-3-(fluoromethyl)pyrrolidin-1-yl] 2,2-dimethylpropanoate
CID 174835809
(4-carbonochloridoylpiperidin-1-yl) 2,2-dimethylpropanoate
CID 174442879
(3-bromoazetidin-1-yl) 2,2-dimethylpropanoate
CID 174717988
[4-(iodomethyl)piperidin-1-yl] 2,2-dimethylpropanoate
CID 174751295
(4-formylpiperidin-1-yl) 2,2-dimethylpropanoate
CID 174553162
methyl 1-(2,2-dimethylpropanoyloxy)piperidine-4-carboxylate
CID 174789699
[3-(4-aminophenyl)pyrrolidin-1-yl] 2,2-dimethylpropanoate
CID 174680963
[(3R)-3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl] 2,2-dimethylpropanoate
CID 174785900
[4-(3,3-difluoroazetidin-1-yl)piperidin-1-yl] 2,2-dimethylpropanoate
CID 174732113

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-sulfanylpyrrolidin-1-yl] 2,2-dimethylpropanoate?
The IUPAC name of [(3S)-3-sulfanylpyrrolidin-1-yl] 2,2-dimethylpropanoate (CID 174754591) is [(3S)-3-sulfanylpyrrolidin-1-yl] 2,2-dimethylpropanoate.
What is the SMILES notation for [(3S)-3-sulfanylpyrrolidin-1-yl] 2,2-dimethylpropanoate?
The canonical SMILES for [(3S)-3-sulfanylpyrrolidin-1-yl] 2,2-dimethylpropanoate is CC(C)(C)C(=O)ON1CC[C@H](S)C1.
What is the InChIKey of [(3S)-3-sulfanylpyrrolidin-1-yl] 2,2-dimethylpropanoate?
The InChIKey is VZGSUAVPFZFMGH-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H17NO2S/c1-9(2,3)8(11)12-10-5-4-7(13)6-10/h7,13H,4-6H2,1-3H3/t7-/m0/s1.
What are the key properties of [(3S)-3-sulfanylpyrrolidin-1-yl] 2,2-dimethylpropanoate?
[(3S)-3-sulfanylpyrrolidin-1-yl] 2,2-dimethylpropanoate has a molecular weight of 203.31 g/mol, XLogP of 1.49, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-sulfanylpyrrolidin-1-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 174754591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).