tert-butyl (1S,5R)-6-(2-oxo-4-sulfanylpyrrolidin-1-yl)-3-azabicyclo[3.1.0]hexane-3-carboxylate

C14H22N2O3S — CID 168707507

IUPACtert-butyl (1S,5R)-6-(2-oxo-4-sulfanylpyrrolidin-1-yl)-3-azabicyclo[3.1.0]hexane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H]2C(N3CC(S)CC3=O)[C@@H]2C1
InChIInChI=1S/C14H22N2O3S/c1-14(2,3)19-13(18)15-6-9-10(7-15)12(9)16-5-8(20)4-11(16)17/h8-10,12,20H,4-7H2,1-3H3/t8?,9-,10+,12?
InChIKeyJTIVNWUXBYQYNS-PYDJHFLYSA-N
MW298.41 g/mol
LogP1.38
Rot. Bonds1

About tert-butyl (1S,5R)-6-(2-oxo-4-sulfanylpyrrolidin-1-yl)-3-azabicyclo[3.1.0]hexane-3-carboxylate

tert-butyl (1S,5R)-6-(2-oxo-4-sulfanylpyrrolidin-1-yl)-3-azabicyclo[3.1.0]hexane-3-carboxylate (PubChem CID 168707507) has the molecular formula C14H22N2O3S and a molecular weight of 298.41 g/mol. Its IUPAC name is tert-butyl (1S,5R)-6-(2-oxo-4-sulfanylpyrrolidin-1-yl)-3-azabicyclo[3.1.0]hexane-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S,5R)-6-(2-oxo-4-sulfanylpyrrolidin-1-yl)-3-azabicyclo[3.1.0]hexane-3-carboxylate
PubChem CID168707507
Molecular FormulaC14H22N2O3S
Molecular Weight298.41 g/mol
Exact Mass298.14
IUPAC Nametert-butyl (1S,5R)-6-(2-oxo-4-sulfanylpyrrolidin-1-yl)-3-azabicyclo[3.1.0]hexane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H]2C(N3CC(S)CC3=O)[C@@H]2C1
InChIInChI=1S/C14H22N2O3S/c1-14(2,3)19-13(18)15-6-9-10(7-15)12(9)16-5-8(20)4-11(16)17/h8-10,12,20H,4-7H2,1-3H3/t8?,9-,10+,12?
InChIKeyJTIVNWUXBYQYNS-PYDJHFLYSA-N
XLogP1.38
TPSA49.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.41
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze tert-butyl (1S,5R)-6-(2-oxo-4-sulfanylpyrrolidin-1-yl)-3-azabicyclo[3.1.0]hexane-3-carboxylate with MolForge

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Related Compounds

tert-butyl (1S,5R)-6-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 168506428
ditert-butyl 4,9-diazatricyclo[5.3.0.02,6]decane-4,9-dicarboxylate
CID 118111531
tert-butyl 3-fluoroazetidine-1-carboxylate
CID 58394681
tert-butyl (3S,4S)-3,4-dimethylpyrrolidine-1-carboxylate
CID 90195379
tert-butyl (2R)-2-[(2-oxo-4-sulfanylpyrrolidin-1-yl)methyl]morpholine-4-carboxylate
CID 168707579
tert-butyl (1R,5R)-6-(trifluoromethyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 125129236
tert-butyl (1S,5S)-6-(methylamino)-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 98125344
tert-butyl (3S,4S)-3,4-dimethoxypyrrolidine-1-carboxylate
CID 57078219
tert-butyl (1S,5R)-6-oxo-3-azabicyclo[3.1.1]heptane-3-carboxylate
CID 86334179
tert-butyl (1R,5S)-6-ethyl-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 164877871
tert-butyl (1S,5R)-6-formyl-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 171363629
tert-butyl (3R,4R)-3,4-dihydroxypyrrolidine-1-carboxylate
CID 54062816

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,5R)-6-(2-oxo-4-sulfanylpyrrolidin-1-yl)-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The IUPAC name of tert-butyl (1S,5R)-6-(2-oxo-4-sulfanylpyrrolidin-1-yl)-3-azabicyclo[3.1.0]hexane-3-carboxylate (CID 168707507) is tert-butyl (1S,5R)-6-(2-oxo-4-sulfanylpyrrolidin-1-yl)-3-azabicyclo[3.1.0]hexane-3-carboxylate.
What is the SMILES notation for tert-butyl (1S,5R)-6-(2-oxo-4-sulfanylpyrrolidin-1-yl)-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The canonical SMILES for tert-butyl (1S,5R)-6-(2-oxo-4-sulfanylpyrrolidin-1-yl)-3-azabicyclo[3.1.0]hexane-3-carboxylate is CC(C)(C)OC(=O)N1C[C@@H]2C(N3CC(S)CC3=O)[C@@H]2C1.
What is the InChIKey of tert-butyl (1S,5R)-6-(2-oxo-4-sulfanylpyrrolidin-1-yl)-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The InChIKey is JTIVNWUXBYQYNS-PYDJHFLYSA-N. The full InChI is InChI=1S/C14H22N2O3S/c1-14(2,3)19-13(18)15-6-9-10(7-15)12(9)16-5-8(20)4-11(16)17/h8-10,12,20H,4-7H2,1-3H3/t8?,9-,10+,12?.
What are the key properties of tert-butyl (1S,5R)-6-(2-oxo-4-sulfanylpyrrolidin-1-yl)-3-azabicyclo[3.1.0]hexane-3-carboxylate?
tert-butyl (1S,5R)-6-(2-oxo-4-sulfanylpyrrolidin-1-yl)-3-azabicyclo[3.1.0]hexane-3-carboxylate has a molecular weight of 298.41 g/mol, XLogP of 1.38, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S,5R)-6-(2-oxo-4-sulfanylpyrrolidin-1-yl)-3-azabicyclo[3.1.0]hexane-3-carboxylate is sourced from PubChem (CID 168707507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).