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

C18H29FN2O5S — CID 168674613

IUPACtert-butyl (1S,5R)-3-[[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]methyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@@H]2CC[C@H]1CC(CN1CC(CS(=O)(=O)F)CC1=O)C2
InChIInChI=1S/C18H29FN2O5S/c1-18(2,3)26-17(23)21-14-4-5-15(21)7-12(6-14)9-20-10-13(8-16(20)22)11-27(19,24)25/h12-15H,4-11H2,1-3H3/t12?,13?,14-,15+
InChIKeyCOQHCSAUMKFICK-ZMYVRHLSSA-N
MW404.50 g/mol
LogP2.31
Rot. Bonds4

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

tert-butyl (1S,5R)-3-[[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]methyl]-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 168674613) has the molecular formula C18H29FN2O5S and a molecular weight of 404.50 g/mol. Its IUPAC name is tert-butyl (1S,5R)-3-[[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]methyl]-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S,5R)-3-[[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]methyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID168674613
Molecular FormulaC18H29FN2O5S
Molecular Weight404.50 g/mol
Exact Mass404.18
IUPAC Nametert-butyl (1S,5R)-3-[[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]methyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@@H]2CC[C@H]1CC(CN1CC(CS(=O)(=O)F)CC1=O)C2
InChIInChI=1S/C18H29FN2O5S/c1-18(2,3)26-17(23)21-14-4-5-15(21)7-12(6-14)9-20-10-13(8-16(20)22)11-27(19,24)25/h12-15H,4-11H2,1-3H3/t12?,13?,14-,15+
InChIKeyCOQHCSAUMKFICK-ZMYVRHLSSA-N
XLogP2.31
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.50
LogP ≤ 52.31
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]methyl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of tert-butyl (1S,5R)-3-[[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]methyl]-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 168674613) is tert-butyl (1S,5R)-3-[[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]methyl]-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]methyl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for tert-butyl (1S,5R)-3-[[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]methyl]-8-azabicyclo[3.2.1]octane-8-carboxylate is CC(C)(C)OC(=O)N1[C@@H]2CC[C@H]1CC(CN1CC(CS(=O)(=O)F)CC1=O)C2.
What is the InChIKey of tert-butyl (1S,5R)-3-[[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]methyl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is COQHCSAUMKFICK-ZMYVRHLSSA-N. The full InChI is InChI=1S/C18H29FN2O5S/c1-18(2,3)26-17(23)21-14-4-5-15(21)7-12(6-14)9-20-10-13(8-16(20)22)11-27(19,24)25/h12-15H,4-11H2,1-3H3/t12?,13?,14-,15+.
What are the key properties of tert-butyl (1S,5R)-3-[[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]methyl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
tert-butyl (1S,5R)-3-[[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]methyl]-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 404.50 g/mol, XLogP of 2.31, 4 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]methyl]-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 168674613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).