tert-butyl 3-fluorosulfonylpyrrolidine-1-carboxylate

C9H16FNO4S — CID 131368720

IUPACtert-butyl 3-fluorosulfonylpyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(S(=O)(=O)F)C1
InChIInChI=1S/C9H16FNO4S/c1-9(2,3)15-8(12)11-5-4-7(6-11)16(10,13)14/h7H,4-6H2,1-3H3
InChIKeyJOPWFCARHAOTLY-UHFFFAOYSA-N
MW253.29 g/mol
LogP1.30
Rot. Bonds1

About tert-butyl 3-fluorosulfonylpyrrolidine-1-carboxylate

tert-butyl 3-fluorosulfonylpyrrolidine-1-carboxylate (PubChem CID 131368720) has the molecular formula C9H16FNO4S and a molecular weight of 253.29 g/mol. Its IUPAC name is tert-butyl 3-fluorosulfonylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-fluorosulfonylpyrrolidine-1-carboxylate
PubChem CID131368720
Molecular FormulaC9H16FNO4S
Molecular Weight253.29 g/mol
Exact Mass253.08
IUPAC Nametert-butyl 3-fluorosulfonylpyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(S(=O)(=O)F)C1
InChIInChI=1S/C9H16FNO4S/c1-9(2,3)15-8(12)11-5-4-7(6-11)16(10,13)14/h7H,4-6H2,1-3H3
InChIKeyJOPWFCARHAOTLY-UHFFFAOYSA-N
XLogP1.30
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.29
LogP ≤ 51.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-fluorosulfonylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-fluorosulfonylpyrrolidine-1-carboxylate (CID 131368720) is tert-butyl 3-fluorosulfonylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-fluorosulfonylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-fluorosulfonylpyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(S(=O)(=O)F)C1.
What is the InChIKey of tert-butyl 3-fluorosulfonylpyrrolidine-1-carboxylate?
The InChIKey is JOPWFCARHAOTLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16FNO4S/c1-9(2,3)15-8(12)11-5-4-7(6-11)16(10,13)14/h7H,4-6H2,1-3H3.
What are the key properties of tert-butyl 3-fluorosulfonylpyrrolidine-1-carboxylate?
tert-butyl 3-fluorosulfonylpyrrolidine-1-carboxylate has a molecular weight of 253.29 g/mol, XLogP of 1.30, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-fluorosulfonylpyrrolidine-1-carboxylate is sourced from PubChem (CID 131368720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).