tert-butyl 3-benzoylsulfanyl-4-fluoropyrrolidine-1-carboxylate

C16H20FNO3S — CID 138697135

IUPACtert-butyl 3-benzoylsulfanyl-4-fluoropyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(F)C(SC(=O)c2ccccc2)C1
InChIInChI=1S/C16H20FNO3S/c1-16(2,3)21-15(20)18-9-12(17)13(10-18)22-14(19)11-7-5-4-6-8-11/h4-8,12-13H,9-10H2,1-3H3
InChIKeyPCOTUPGOCZQMJM-UHFFFAOYSA-N
MW325.40 g/mol
LogP3.52
Rot. Bonds2

About tert-butyl 3-benzoylsulfanyl-4-fluoropyrrolidine-1-carboxylate

tert-butyl 3-benzoylsulfanyl-4-fluoropyrrolidine-1-carboxylate (PubChem CID 138697135) has the molecular formula C16H20FNO3S and a molecular weight of 325.40 g/mol. Its IUPAC name is tert-butyl 3-benzoylsulfanyl-4-fluoropyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-benzoylsulfanyl-4-fluoropyrrolidine-1-carboxylate
PubChem CID138697135
Molecular FormulaC16H20FNO3S
Molecular Weight325.40 g/mol
Exact Mass325.11
IUPAC Nametert-butyl 3-benzoylsulfanyl-4-fluoropyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(F)C(SC(=O)c2ccccc2)C1
InChIInChI=1S/C16H20FNO3S/c1-16(2,3)21-15(20)18-9-12(17)13(10-18)22-14(19)11-7-5-4-6-8-11/h4-8,12-13H,9-10H2,1-3H3
InChIKeyPCOTUPGOCZQMJM-UHFFFAOYSA-N
XLogP3.52
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.40
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

CID 99981976
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CID 11437819
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CID 54249072
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CID 56979637
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CID 56990833
CID 56990833
CID 57025584
CID 57025584
CID 57091885
CID 57091885
CID 57140940
CID 57140940
CID 57195026
CID 57195026
CID 57453525
CID 57453525
CID 67294074
CID 67294074
CID 67689994
CID 67689994

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-benzoylsulfanyl-4-fluoropyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-benzoylsulfanyl-4-fluoropyrrolidine-1-carboxylate (CID 138697135) is tert-butyl 3-benzoylsulfanyl-4-fluoropyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-benzoylsulfanyl-4-fluoropyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-benzoylsulfanyl-4-fluoropyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(F)C(SC(=O)c2ccccc2)C1.
What is the InChIKey of tert-butyl 3-benzoylsulfanyl-4-fluoropyrrolidine-1-carboxylate?
The InChIKey is PCOTUPGOCZQMJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20FNO3S/c1-16(2,3)21-15(20)18-9-12(17)13(10-18)22-14(19)11-7-5-4-6-8-11/h4-8,12-13H,9-10H2,1-3H3.
What are the key properties of tert-butyl 3-benzoylsulfanyl-4-fluoropyrrolidine-1-carboxylate?
tert-butyl 3-benzoylsulfanyl-4-fluoropyrrolidine-1-carboxylate has a molecular weight of 325.40 g/mol, XLogP of 3.52, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-benzoylsulfanyl-4-fluoropyrrolidine-1-carboxylate is sourced from PubChem (CID 138697135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).