tert-butyl 5-(sulfanylcarbamoyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate

C11H19N3O3S — CID 91236475

IUPACtert-butyl 5-(sulfanylcarbamoyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2CC1CN2C(=O)NS
InChIInChI=1S/C11H19N3O3S/c1-11(2,3)17-10(16)14-6-7-4-8(14)5-13(7)9(15)12-18/h7-8,18H,4-6H2,1-3H3,(H,12,15)
InChIKeyQYEWSOMVZSJGNQ-UHFFFAOYSA-N
MW273.36 g/mol
LogP1.23
Rot. Bonds

About tert-butyl 5-(sulfanylcarbamoyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate

tert-butyl 5-(sulfanylcarbamoyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 91236475) has the molecular formula C11H19N3O3S and a molecular weight of 273.36 g/mol. Its IUPAC name is tert-butyl 5-(sulfanylcarbamoyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-(sulfanylcarbamoyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
PubChem CID91236475
Molecular FormulaC11H19N3O3S
Molecular Weight273.36 g/mol
Exact Mass273.11
IUPAC Nametert-butyl 5-(sulfanylcarbamoyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2CC1CN2C(=O)NS
InChIInChI=1S/C11H19N3O3S/c1-11(2,3)17-10(16)14-6-7-4-8(14)5-13(7)9(15)12-18/h7-8,18H,4-6H2,1-3H3,(H,12,15)
InChIKeyQYEWSOMVZSJGNQ-UHFFFAOYSA-N
XLogP1.23
TPSA61.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.36
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 5-carbonochloridoyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 142456340
tert-butyl (1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 11435798
tert-butyl (1S,4S)-5-(bicyclo[1.1.0]butane-1-carbonyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 167958617
tert-butyl 5-(2-aminopropanoyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 91251971
ditert-butyl 7,9-diazabicyclo[4.2.2]decane-7,9-dicarboxylate
CID 69231191
tert-butyl 5-(2-amino-3,3-dimethylbutanoyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 76741177
tert-butyl (1S,4S)-5-(3-hydroxypropyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 177249789
tert-butyl 2-thia-5-azabicyclo[2.2.1]heptane-5-carboxylate
CID 16638717
tert-butyl 5-(5-bromopyrimidin-2-yl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 66939922
tert-butyl (1S,4S)-5-(piperidin-4-ylmethyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 175984564
tert-butyl 5-(piperidin-4-ylmethyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 84815562
tert-butyl (2S,4S)-2-(methylcarbamoyl)-4-sulfanylpyrrolidine-1-carboxylate
CID 139758045

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-(sulfanylcarbamoyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of tert-butyl 5-(sulfanylcarbamoyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate (CID 91236475) is tert-butyl 5-(sulfanylcarbamoyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for tert-butyl 5-(sulfanylcarbamoyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for tert-butyl 5-(sulfanylcarbamoyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate is CC(C)(C)OC(=O)N1CC2CC1CN2C(=O)NS.
What is the InChIKey of tert-butyl 5-(sulfanylcarbamoyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is QYEWSOMVZSJGNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3O3S/c1-11(2,3)17-10(16)14-6-7-4-8(14)5-13(7)9(15)12-18/h7-8,18H,4-6H2,1-3H3,(H,12,15).
What are the key properties of tert-butyl 5-(sulfanylcarbamoyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
tert-butyl 5-(sulfanylcarbamoyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 273.36 g/mol, XLogP of 1.23, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-(sulfanylcarbamoyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 91236475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).