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

C18H28N2O4S — CID 168704181

IUPACtert-butyl (1R,5S)-3-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(=O)SC1CC(=O)N(C2C[C@H]3CC[C@@H](C2)N3C(=O)OC(C)(C)C)C1
InChIInChI=1S/C18H28N2O4S/c1-11(21)25-15-9-16(22)19(10-15)14-7-12-5-6-13(8-14)20(12)17(23)24-18(2,3)4/h12-15H,5-10H2,1-4H3/t12-,13+,14?,15?
InChIKeyORNQGKHRBJMWCT-DGKWVBSXSA-N
MW368.50 g/mol
LogP2.80
Rot. Bonds2

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

tert-butyl (1R,5S)-3-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 168704181) has the molecular formula C18H28N2O4S and a molecular weight of 368.50 g/mol. Its IUPAC name is tert-butyl (1R,5S)-3-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl (1R,5S)-3-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID168704181
Molecular FormulaC18H28N2O4S
Molecular Weight368.50 g/mol
Exact Mass368.18
IUPAC Nametert-butyl (1R,5S)-3-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(=O)SC1CC(=O)N(C2C[C@H]3CC[C@@H](C2)N3C(=O)OC(C)(C)C)C1
InChIInChI=1S/C18H28N2O4S/c1-11(21)25-15-9-16(22)19(10-15)14-7-12-5-6-13(8-14)20(12)17(23)24-18(2,3)4/h12-15H,5-10H2,1-4H3/t12-,13+,14?,15?
InChIKeyORNQGKHRBJMWCT-DGKWVBSXSA-N
XLogP2.80
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.50
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl (1R,5S)-3-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate with MolForge

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Related Compounds

tert-butyl (1R,5S)-3-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 168661507
tert-butyl (5R)-6-azabicyclo[3.1.1]heptane-6-carboxylate
CID 169176648
S-[1-(1-methylsulfonylpiperidin-4-yl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168705363
S-[1-(2,3-dimethylcyclohexyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168704185
tert-butyl (5S)-3-hydroxy-6-azabicyclo[3.1.1]heptane-6-carboxylate
CID 176763808
tert-butyl (5S)-3-nitroso-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 129066561
(5R)-8-[(2-methylpropan-2-yl)oxycarbonyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid
CID 127053664
tert-butyl (5S)-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 131632259
tert-butyl (1S,5S)-3-(methylamino)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 98122671
tert-butyl 3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;ethane
CID 171827432
tert-butyl 3-methyl-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate
CID 126759795
S-[1-(2-aminocyclohexyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168704218

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,5S)-3-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of tert-butyl (1R,5S)-3-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 168704181) is tert-butyl (1R,5S)-3-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for tert-butyl (1R,5S)-3-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for tert-butyl (1R,5S)-3-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate is CC(=O)SC1CC(=O)N(C2C[C@H]3CC[C@@H](C2)N3C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl (1R,5S)-3-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is ORNQGKHRBJMWCT-DGKWVBSXSA-N. The full InChI is InChI=1S/C18H28N2O4S/c1-11(21)25-15-9-16(22)19(10-15)14-7-12-5-6-13(8-14)20(12)17(23)24-18(2,3)4/h12-15H,5-10H2,1-4H3/t12-,13+,14?,15?.
What are the key properties of tert-butyl (1R,5S)-3-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate?
tert-butyl (1R,5S)-3-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 368.50 g/mol, XLogP of 2.80, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1R,5S)-3-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 168704181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).