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

C11H18F3NO2S — CID 170742063

IUPACtert-butyl (3S)-3-(trifluoromethylsulfanylmethyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H](CSC(F)(F)F)C1
InChIInChI=1S/C11H18F3NO2S/c1-10(2,3)17-9(16)15-5-4-8(6-15)7-18-11(12,13)14/h8H,4-7H2,1-3H3/t8-/m0/s1
InChIKeyHAMHUGJYPUFQRB-QMMMGPOBSA-N
MW285.33 g/mol
LogP3.50
Rot. Bonds2

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

tert-butyl (3S)-3-(trifluoromethylsulfanylmethyl)pyrrolidine-1-carboxylate (PubChem CID 170742063) has the molecular formula C11H18F3NO2S and a molecular weight of 285.33 g/mol. Its IUPAC name is tert-butyl (3S)-3-(trifluoromethylsulfanylmethyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-(trifluoromethylsulfanylmethyl)pyrrolidine-1-carboxylate
PubChem CID170742063
Molecular FormulaC11H18F3NO2S
Molecular Weight285.33 g/mol
Exact Mass285.10
IUPAC Nametert-butyl (3S)-3-(trifluoromethylsulfanylmethyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H](CSC(F)(F)F)C1
InChIInChI=1S/C11H18F3NO2S/c1-10(2,3)17-9(16)15-5-4-8(6-15)7-18-11(12,13)14/h8H,4-7H2,1-3H3/t8-/m0/s1
InChIKeyHAMHUGJYPUFQRB-QMMMGPOBSA-N
XLogP3.50
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.33
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 3-(2-aminoethylsulfanylmethyl)pyrrolidine-1-carboxylate
CID 66564538
tert-butyl (3S)-3-(2,2-dimethylpropyl)pyrrolidine-1-carboxylate
CID 164775419
tert-butyl 3-[[hydroxy(methyl)amino]methyl]pyrrolidine-1-carboxylate
CID 105488235
tert-butyl (3S)-3-(methoxymethyl)pyrrolidine-1-carboxylate
CID 86332594
tert-butyl 3-(cyclopropylmethyl)pyrrolidine-1-carboxylate
CID 167732516
tert-butyl (3R)-3-(2-oxopropyl)pyrrolidine-1-carboxylate
CID 130861472
tert-butyl 3-(2-hydroxyethyl)pyrrolidine-1-carboxylate
CID 22594650
tert-butyl 3-(2-chloroethyl)pyrrolidine-1-carboxylate
CID 71630011
2-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]acetate
CID 35549272
tert-butyl (3R)-3-(2-amino-2-oxoethyl)pyrrolidine-1-carboxylate
CID 152550195
tert-butyl 3-[[2-(trifluoromethyl)phenyl]sulfanylmethyl]pyrrolidine-1-carboxylate
CID 169320002
tert-butyl (3R)-3-(difluoromethoxymethyl)pyrrolidine-1-carboxylate
CID 122487536

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-(trifluoromethylsulfanylmethyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-(trifluoromethylsulfanylmethyl)pyrrolidine-1-carboxylate (CID 170742063) is tert-butyl (3S)-3-(trifluoromethylsulfanylmethyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-(trifluoromethylsulfanylmethyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-(trifluoromethylsulfanylmethyl)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@H](CSC(F)(F)F)C1.
What is the InChIKey of tert-butyl (3S)-3-(trifluoromethylsulfanylmethyl)pyrrolidine-1-carboxylate?
The InChIKey is HAMHUGJYPUFQRB-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H18F3NO2S/c1-10(2,3)17-9(16)15-5-4-8(6-15)7-18-11(12,13)14/h8H,4-7H2,1-3H3/t8-/m0/s1.
What are the key properties of tert-butyl (3S)-3-(trifluoromethylsulfanylmethyl)pyrrolidine-1-carboxylate?
tert-butyl (3S)-3-(trifluoromethylsulfanylmethyl)pyrrolidine-1-carboxylate has a molecular weight of 285.33 g/mol, XLogP of 3.50, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-(trifluoromethylsulfanylmethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 170742063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).