tert-butyl (1R,5S)-8-(benzoylcarbamothioyl)-3,8-diazabicyclo[3.2.1]octane-3-carboxylate

C19H25N3O3S — CID 169078360

IUPACtert-butyl (1R,5S)-8-(benzoylcarbamothioyl)-3,8-diazabicyclo[3.2.1]octane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H]2CC[C@@H](C1)N2C(=S)NC(=O)c1ccccc1
InChIInChI=1S/C19H25N3O3S/c1-19(2,3)25-18(24)21-11-14-9-10-15(12-21)22(14)17(26)20-16(23)13-7-5-4-6-8-13/h4-8,14-15H,9-12H2,1-3H3,(H,20,23,26)/t14-,15+
InChIKeySRGNCKJBEUXTEI-GASCZTMLSA-N
MW375.49 g/mol
LogP2.79
Rot. Bonds1

About tert-butyl (1R,5S)-8-(benzoylcarbamothioyl)-3,8-diazabicyclo[3.2.1]octane-3-carboxylate

tert-butyl (1R,5S)-8-(benzoylcarbamothioyl)-3,8-diazabicyclo[3.2.1]octane-3-carboxylate (PubChem CID 169078360) has the molecular formula C19H25N3O3S and a molecular weight of 375.49 g/mol. Its IUPAC name is tert-butyl (1R,5S)-8-(benzoylcarbamothioyl)-3,8-diazabicyclo[3.2.1]octane-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (1R,5S)-8-(benzoylcarbamothioyl)-3,8-diazabicyclo[3.2.1]octane-3-carboxylate
PubChem CID169078360
Molecular FormulaC19H25N3O3S
Molecular Weight375.49 g/mol
Exact Mass375.16
IUPAC Nametert-butyl (1R,5S)-8-(benzoylcarbamothioyl)-3,8-diazabicyclo[3.2.1]octane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H]2CC[C@@H](C1)N2C(=S)NC(=O)c1ccccc1
InChIInChI=1S/C19H25N3O3S/c1-19(2,3)25-18(24)21-11-14-9-10-15(12-21)22(14)17(26)20-16(23)13-7-5-4-6-8-13/h4-8,14-15H,9-12H2,1-3H3,(H,20,23,26)/t14-,15+
InChIKeySRGNCKJBEUXTEI-GASCZTMLSA-N
XLogP2.79
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.49
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze tert-butyl (1R,5S)-8-(benzoylcarbamothioyl)-3,8-diazabicyclo[3.2.1]octane-3-carboxylate with MolForge

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Related Compounds

tert-butyl 4-(benzoylcarbamothioyl)piperazine-1-carboxylate;hydrochloride
CID 45371218
tert-butyl (1S,5R)-3-benzoyl-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 51039789
tert-butyl 4-(benzoylcarbamothioylamino)piperidine-1-carboxylate
CID 75480976
tert-butyl (1R,6S)-9-benzoyl-3,9-diazabicyclo[4.2.1]nonane-3-carboxylate
CID 11558996
tert-butyl 3-(benzoylcarbamoyl)pyrrolidine-1-carboxylate
CID 169094514
tert-butyl 4-(benzoylcarbamoylamino)piperidine-1-carboxylate
CID 58602980
tert-butyl (3R)-3-benzamidopiperidine-1-carboxylate
CID 124562496
N-[(3R)-3-methoxypyrrolidine-1-carbothioyl]benzamide
CID 89026061
tert-butyl 3-(4-benzamidopiperidine-1-carbonyl)piperidine-1-carboxylate
CID 24575440
tert-butyl 8-cyclopropyl-3,8-diazabicyclo[3.2.1]octane-3-carboxylate;ethane
CID 153403871
N-[(2S,6S)-2,6-dimethylmorpholine-4-carbothioyl]benzamide
CID 886437
tert-butyl 3-(4-methylbenzoyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 172639821

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,5S)-8-(benzoylcarbamothioyl)-3,8-diazabicyclo[3.2.1]octane-3-carboxylate?
The IUPAC name of tert-butyl (1R,5S)-8-(benzoylcarbamothioyl)-3,8-diazabicyclo[3.2.1]octane-3-carboxylate (CID 169078360) is tert-butyl (1R,5S)-8-(benzoylcarbamothioyl)-3,8-diazabicyclo[3.2.1]octane-3-carboxylate.
What is the SMILES notation for tert-butyl (1R,5S)-8-(benzoylcarbamothioyl)-3,8-diazabicyclo[3.2.1]octane-3-carboxylate?
The canonical SMILES for tert-butyl (1R,5S)-8-(benzoylcarbamothioyl)-3,8-diazabicyclo[3.2.1]octane-3-carboxylate is CC(C)(C)OC(=O)N1C[C@H]2CC[C@@H](C1)N2C(=S)NC(=O)c1ccccc1.
What is the InChIKey of tert-butyl (1R,5S)-8-(benzoylcarbamothioyl)-3,8-diazabicyclo[3.2.1]octane-3-carboxylate?
The InChIKey is SRGNCKJBEUXTEI-GASCZTMLSA-N. The full InChI is InChI=1S/C19H25N3O3S/c1-19(2,3)25-18(24)21-11-14-9-10-15(12-21)22(14)17(26)20-16(23)13-7-5-4-6-8-13/h4-8,14-15H,9-12H2,1-3H3,(H,20,23,26)/t14-,15+.
What are the key properties of tert-butyl (1R,5S)-8-(benzoylcarbamothioyl)-3,8-diazabicyclo[3.2.1]octane-3-carboxylate?
tert-butyl (1R,5S)-8-(benzoylcarbamothioyl)-3,8-diazabicyclo[3.2.1]octane-3-carboxylate has a molecular weight of 375.49 g/mol, XLogP of 2.79, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1R,5S)-8-(benzoylcarbamothioyl)-3,8-diazabicyclo[3.2.1]octane-3-carboxylate is sourced from PubChem (CID 169078360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).