tert-butyl (1S,5R)-3-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate

C17H27FN2O5S — CID 168674612

IUPACtert-butyl (1S,5R)-3-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@@H]2CC[C@H]1CC(N1CC(CS(=O)(=O)F)CC1=O)C2
InChIInChI=1S/C17H27FN2O5S/c1-17(2,3)25-16(22)20-12-4-5-13(20)8-14(7-12)19-9-11(6-15(19)21)10-26(18,23)24/h11-14H,4-10H2,1-3H3/t11?,12-,13+,14?
InChIKeyMXIPFHNCAMDRNP-AKJUYKBHSA-N
MW390.48 g/mol
LogP2.06
Rot. Bonds3

About tert-butyl (1S,5R)-3-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate

tert-butyl (1S,5R)-3-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 168674612) has the molecular formula C17H27FN2O5S and a molecular weight of 390.48 g/mol. Its IUPAC name is tert-butyl (1S,5R)-3-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S,5R)-3-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID168674612
Molecular FormulaC17H27FN2O5S
Molecular Weight390.48 g/mol
Exact Mass390.16
IUPAC Nametert-butyl (1S,5R)-3-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@@H]2CC[C@H]1CC(N1CC(CS(=O)(=O)F)CC1=O)C2
InChIInChI=1S/C17H27FN2O5S/c1-17(2,3)25-16(22)20-12-4-5-13(20)8-14(7-12)19-9-11(6-15(19)21)10-26(18,23)24/h11-14H,4-10H2,1-3H3/t11?,12-,13+,14?
InChIKeyMXIPFHNCAMDRNP-AKJUYKBHSA-N
XLogP2.06
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.48
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,5R)-3-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of tert-butyl (1S,5R)-3-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 168674612) is tert-butyl (1S,5R)-3-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for tert-butyl (1S,5R)-3-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for tert-butyl (1S,5R)-3-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate is CC(C)(C)OC(=O)N1[C@@H]2CC[C@H]1CC(N1CC(CS(=O)(=O)F)CC1=O)C2.
What is the InChIKey of tert-butyl (1S,5R)-3-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is MXIPFHNCAMDRNP-AKJUYKBHSA-N. The full InChI is InChI=1S/C17H27FN2O5S/c1-17(2,3)25-16(22)20-12-4-5-13(20)8-14(7-12)19-9-11(6-15(19)21)10-26(18,23)24/h11-14H,4-10H2,1-3H3/t11?,12-,13+,14?.
What are the key properties of tert-butyl (1S,5R)-3-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
tert-butyl (1S,5R)-3-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 390.48 g/mol, XLogP of 2.06, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S,5R)-3-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 168674612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).