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Tert-butyl (1S,5R)-6-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate

C15H23FN2O5S — CID 168674611

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACtert-butyl (1S,5R)-6-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H]2C(N3CC(CS(=O)(=O)F)CC3=O)[C@@H]2C1
InChIInChI=1S/C15H23FN2O5S/c1-15(2,3)23-14(20)17-6-10-11(7-17)13(10)18-5-9(4-12(18)19)8-24(16,21)22/h9-11,13H,4-8H2,1-3H3/t9?,10-,11+,13?
InChIKeyPBFHTQQNBMFNJN-VOZVASTJSA-N
MW362.42 g/mol
LogP1.00
Rot. Bonds3

About Tert-butyl (1S,5R)-6-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate

Tert-butyl (1S,5R)-6-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate (PubChem CID 168674611) has the molecular formula C15H23FN2O5S and a molecular weight of 362.42 g/mol. Its IUPAC name is tert-butyl (1S,5R)-6-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate.

Molecular Properties

Compound NameTert-butyl (1S,5R)-6-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
PubChem CID168674611
Molecular FormulaC15H23FN2O5S
Molecular Weight362.42 g/mol
Exact Mass362.13
IUPAC Nametert-butyl (1S,5R)-6-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H]2C(N3CC(CS(=O)(=O)F)CC3=O)[C@@H]2C1
InChIInChI=1S/C15H23FN2O5S/c1-15(2,3)23-14(20)17-6-10-11(7-17)13(10)18-5-9(4-12(18)19)8-24(16,21)22/h9-11,13H,4-8H2,1-3H3/t9?,10-,11+,13?
InChIKeyPBFHTQQNBMFNJN-VOZVASTJSA-N
XLogP1.00
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.42
LogP ≤ 51.00
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)-6-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The IUPAC name of Tert-butyl (1S,5R)-6-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate (CID 168674611) is tert-butyl (1S,5R)-6-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate.
What is the SMILES notation for Tert-butyl (1S,5R)-6-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The canonical SMILES for Tert-butyl (1S,5R)-6-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate is CC(C)(C)OC(=O)N1C[C@@H]2C(N3CC(CS(=O)(=O)F)CC3=O)[C@@H]2C1.
What is the InChIKey of Tert-butyl (1S,5R)-6-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The InChIKey is PBFHTQQNBMFNJN-VOZVASTJSA-N. The full InChI is InChI=1S/C15H23FN2O5S/c1-15(2,3)23-14(20)17-6-10-11(7-17)13(10)18-5-9(4-12(18)19)8-24(16,21)22/h9-11,13H,4-8H2,1-3H3/t9?,10-,11+,13?.
What are the key properties of Tert-butyl (1S,5R)-6-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate?
Tert-butyl (1S,5R)-6-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate has a molecular weight of 362.42 g/mol, XLogP of 1.00, 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)-6-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate is sourced from PubChem (CID 168674611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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