tert-butyl 3-oxo-2-thia-5-azabicyclo[2.2.1]heptane-5-carboxylate

C10H15NO3S — CID 10220216

IUPACtert-butyl 3-oxo-2-thia-5-azabicyclo[2.2.1]heptane-5-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2CC1C(=O)S2
InChIInChI=1S/C10H15NO3S/c1-10(2,3)14-9(13)11-5-6-4-7(11)8(12)15-6/h6-7H,4-5H2,1-3H3
InChIKeyNRGHTFYSJLCXHO-UHFFFAOYSA-N
MW229.30 g/mol
LogP1.64
Rot. Bonds

About tert-butyl 3-oxo-2-thia-5-azabicyclo[2.2.1]heptane-5-carboxylate

tert-butyl 3-oxo-2-thia-5-azabicyclo[2.2.1]heptane-5-carboxylate (PubChem CID 10220216) has the molecular formula C10H15NO3S and a molecular weight of 229.30 g/mol. Its IUPAC name is tert-butyl 3-oxo-2-thia-5-azabicyclo[2.2.1]heptane-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-oxo-2-thia-5-azabicyclo[2.2.1]heptane-5-carboxylate
PubChem CID10220216
Molecular FormulaC10H15NO3S
Molecular Weight229.30 g/mol
Exact Mass229.08
IUPAC Nametert-butyl 3-oxo-2-thia-5-azabicyclo[2.2.1]heptane-5-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2CC1C(=O)S2
InChIInChI=1S/C10H15NO3S/c1-10(2,3)14-9(13)11-5-6-4-7(11)8(12)15-6/h6-7H,4-5H2,1-3H3
InChIKeyNRGHTFYSJLCXHO-UHFFFAOYSA-N
XLogP1.64
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.30
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (1R,4S)-6-oxo-2-azabicyclo[2.2.2]octane-2-carboxylate
CID 97009666
tert-butyl 2-thia-5-azabicyclo[2.2.1]heptane-5-carboxylate
CID 16638717
tert-butyl 6-oxo-2,5-diazabicyclo[2.2.2]octane-2-carboxylate
CID 138754833
tert-butyl (1R,4R)-6-oxo-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 78318392
tert-butyl (1R,5R)-4-oxo-3,6-diazabicyclo[3.2.1]octane-6-carboxylate
CID 98119975
tert-butyl (1S,5R)-6-oxo-3-azabicyclo[3.1.1]heptane-3-carboxylate
CID 86334179
tert-butyl (2R)-2-hydroxy-5-oxo-2,6-dihydropyridine-1-carboxylate
CID 169211759
tert-butyl (2S)-2-phenylaziridine-1-carboxylate
CID 11769967
ditert-butyl 7,9-diazabicyclo[4.2.2]decane-7,9-dicarboxylate
CID 69231191
tert-butyl (2R)-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]pyrrolidine-1-carboxylate
CID 101323143
ditert-butyl (3aR,7aR)-3a,4,5,6,7,7a-hexahydro-2H-benzimidazole-1,3-dicarboxylate
CID 15357285
ethane;(2S,4S)-4-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 171535084

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-oxo-2-thia-5-azabicyclo[2.2.1]heptane-5-carboxylate?
The IUPAC name of tert-butyl 3-oxo-2-thia-5-azabicyclo[2.2.1]heptane-5-carboxylate (CID 10220216) is tert-butyl 3-oxo-2-thia-5-azabicyclo[2.2.1]heptane-5-carboxylate.
What is the SMILES notation for tert-butyl 3-oxo-2-thia-5-azabicyclo[2.2.1]heptane-5-carboxylate?
The canonical SMILES for tert-butyl 3-oxo-2-thia-5-azabicyclo[2.2.1]heptane-5-carboxylate is CC(C)(C)OC(=O)N1CC2CC1C(=O)S2.
What is the InChIKey of tert-butyl 3-oxo-2-thia-5-azabicyclo[2.2.1]heptane-5-carboxylate?
The InChIKey is NRGHTFYSJLCXHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO3S/c1-10(2,3)14-9(13)11-5-6-4-7(11)8(12)15-6/h6-7H,4-5H2,1-3H3.
What are the key properties of tert-butyl 3-oxo-2-thia-5-azabicyclo[2.2.1]heptane-5-carboxylate?
tert-butyl 3-oxo-2-thia-5-azabicyclo[2.2.1]heptane-5-carboxylate has a molecular weight of 229.30 g/mol, XLogP of 1.64, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-oxo-2-thia-5-azabicyclo[2.2.1]heptane-5-carboxylate is sourced from PubChem (CID 10220216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).