tert-butyl 3-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]azepane-1-carboxylate

C16H27FN2O5S — CID 168674676

IUPACtert-butyl 3-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]azepane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCCC(N2CC(CS(=O)(=O)F)CC2=O)C1
InChIInChI=1S/C16H27FN2O5S/c1-16(2,3)24-15(21)18-7-5-4-6-13(10-18)19-9-12(8-14(19)20)11-25(17,22)23/h12-13H,4-11H2,1-3H3
InChIKeyYZNCJQIVUPPWDF-UHFFFAOYSA-N
MW378.47 g/mol
LogP1.92
Rot. Bonds3

About tert-butyl 3-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]azepane-1-carboxylate

tert-butyl 3-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]azepane-1-carboxylate (PubChem CID 168674676) has the molecular formula C16H27FN2O5S and a molecular weight of 378.47 g/mol. Its IUPAC name is tert-butyl 3-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]azepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]azepane-1-carboxylate
PubChem CID168674676
Molecular FormulaC16H27FN2O5S
Molecular Weight378.47 g/mol
Exact Mass378.16
IUPAC Nametert-butyl 3-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]azepane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCCC(N2CC(CS(=O)(=O)F)CC2=O)C1
InChIInChI=1S/C16H27FN2O5S/c1-16(2,3)24-15(21)18-7-5-4-6-13(10-18)19-9-12(8-14(19)20)11-25(17,22)23/h12-13H,4-11H2,1-3H3
InChIKeyYZNCJQIVUPPWDF-UHFFFAOYSA-N
XLogP1.92
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.47
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]azepane-1-carboxylate?
The IUPAC name of tert-butyl 3-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]azepane-1-carboxylate (CID 168674676) is tert-butyl 3-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]azepane-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]azepane-1-carboxylate?
The canonical SMILES for tert-butyl 3-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]azepane-1-carboxylate is CC(C)(C)OC(=O)N1CCCCC(N2CC(CS(=O)(=O)F)CC2=O)C1.
What is the InChIKey of tert-butyl 3-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]azepane-1-carboxylate?
The InChIKey is YZNCJQIVUPPWDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27FN2O5S/c1-16(2,3)24-15(21)18-7-5-4-6-13(10-18)19-9-12(8-14(19)20)11-25(17,22)23/h12-13H,4-11H2,1-3H3.
What are the key properties of tert-butyl 3-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]azepane-1-carboxylate?
tert-butyl 3-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]azepane-1-carboxylate has a molecular weight of 378.47 g/mol, XLogP of 1.92, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]azepane-1-carboxylate is sourced from PubChem (CID 168674676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).