tert-butyl 3-fluoro-4-methylsulfanylpyrrolidine-1-carboxylate

C10H18FNO2S — CID 123480779

IUPACtert-butyl 3-fluoro-4-methylsulfanylpyrrolidine-1-carboxylate
SMILESCSC1CN(C(=O)OC(C)(C)C)CC1F
InChIInChI=1S/C10H18FNO2S/c1-10(2,3)14-9(13)12-5-7(11)8(6-12)15-4/h7-8H,5-6H2,1-4H3
InChIKeyMPZYWZABCHTMJK-UHFFFAOYSA-N
MW235.32 g/mol
LogP2.31
Rot. Bonds1

About tert-butyl 3-fluoro-4-methylsulfanylpyrrolidine-1-carboxylate

tert-butyl 3-fluoro-4-methylsulfanylpyrrolidine-1-carboxylate (PubChem CID 123480779) has the molecular formula C10H18FNO2S and a molecular weight of 235.32 g/mol. Its IUPAC name is tert-butyl 3-fluoro-4-methylsulfanylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-fluoro-4-methylsulfanylpyrrolidine-1-carboxylate
PubChem CID123480779
Molecular FormulaC10H18FNO2S
Molecular Weight235.32 g/mol
Exact Mass235.10
IUPAC Nametert-butyl 3-fluoro-4-methylsulfanylpyrrolidine-1-carboxylate
SMILESCSC1CN(C(=O)OC(C)(C)C)CC1F
InChIInChI=1S/C10H18FNO2S/c1-10(2,3)14-9(13)12-5-7(11)8(6-12)15-4/h7-8H,5-6H2,1-4H3
InChIKeyMPZYWZABCHTMJK-UHFFFAOYSA-N
XLogP2.31
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.32
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-Butyl 3-sulfanylpyrrolidine-1-carboxylate
CID 13324658
tert-Butyl (3R)-3-sulfanylpyrrolidine-1-carboxylate
CID 60068805
Tert-butyl 3-(imino(methyl)oxo-lambda6-sulfanyl)pyrrolidine-1-carboxylate
CID 117793047
N-tert-butyloxycarbonyl-(2S)-2-(4,4,5,5,5-pentafluoropentylthiomethyl)-pyrrolidine
CID 57019942
3-Trifluoromethylsulfanyl-pyrrolidine-1-carboxylic acid tert-butyl ester
CID 75406453
(+/-)-cis-3-Fluoro-4-methylsulfanylpiperidine-1-carboxylic acid tert-butyl ester
CID 90183778
tert-butyl (3S)-3-(trifluoromethylsulfanyl)pyrrolidine-1-carboxylate
CID 97109576
tert-butyl (2S)-2-[2-(3,3,3-trifluoropropylsulfanyl)ethyl]pyrrolidine-1-carboxylate
CID 117927723
tert-butyl (2R)-2-[2-(4,4,4-trifluorobutylsulfanyl)ethyl]pyrrolidine-1-carboxylate
CID 117927793
tert-butyl (2S)-2-[2-(4,4,4-trifluorobutylsulfanyl)ethyl]pyrrolidine-1-carboxylate
CID 117927829
tert-butyl (2R)-2-[2-(3,3,3-trifluoropropylsulfanyl)ethyl]pyrrolidine-1-carboxylate
CID 117928072
tert-butyl (3S,4R)-3-fluoro-4-methylsulfanylpiperidine-1-carboxylate
CID 118661710

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-fluoro-4-methylsulfanylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-fluoro-4-methylsulfanylpyrrolidine-1-carboxylate (CID 123480779) is tert-butyl 3-fluoro-4-methylsulfanylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-fluoro-4-methylsulfanylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-fluoro-4-methylsulfanylpyrrolidine-1-carboxylate is CSC1CN(C(=O)OC(C)(C)C)CC1F.
What is the InChIKey of tert-butyl 3-fluoro-4-methylsulfanylpyrrolidine-1-carboxylate?
The InChIKey is MPZYWZABCHTMJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18FNO2S/c1-10(2,3)14-9(13)12-5-7(11)8(6-12)15-4/h7-8H,5-6H2,1-4H3.
What are the key properties of tert-butyl 3-fluoro-4-methylsulfanylpyrrolidine-1-carboxylate?
tert-butyl 3-fluoro-4-methylsulfanylpyrrolidine-1-carboxylate has a molecular weight of 235.32 g/mol, XLogP of 2.31, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-fluoro-4-methylsulfanylpyrrolidine-1-carboxylate is sourced from PubChem (CID 123480779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).