methyl (8S,9R,9aS)-8-(imidazole-1-carbothioyloxy)-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-9-carboxylate

C15H19N3O4S — CID 11151882

IUPACmethyl (8S,9R,9aS)-8-(imidazole-1-carbothioyloxy)-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-9-carboxylate
SMILESCOC(=O)[C@H]1[C@@H](OC(=S)n2ccnc2)CCC(=O)N2CCC[C@@H]12
InChIInChI=1S/C15H19N3O4S/c1-21-14(20)13-10-3-2-7-18(10)12(19)5-4-11(13)22-15(23)17-8-6-16-9-17/h6,8-11,13H,2-5,7H2,1H3/t10-,11-,13+/m0/s1
InChIKeyOVGAKHIKGGGGKT-GMXVVIOVSA-N
MW337.40 g/mol
LogP0.98
Rot. Bonds2

About methyl (8S,9R,9aS)-8-(imidazole-1-carbothioyloxy)-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-9-carboxylate

methyl (8S,9R,9aS)-8-(imidazole-1-carbothioyloxy)-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-9-carboxylate (PubChem CID 11151882) has the molecular formula C15H19N3O4S and a molecular weight of 337.40 g/mol. Its IUPAC name is methyl (8S,9R,9aS)-8-(imidazole-1-carbothioyloxy)-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-9-carboxylate.

Molecular Properties

Compound Namemethyl (8S,9R,9aS)-8-(imidazole-1-carbothioyloxy)-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-9-carboxylate
PubChem CID11151882
Molecular FormulaC15H19N3O4S
Molecular Weight337.40 g/mol
Exact Mass337.11
IUPAC Namemethyl (8S,9R,9aS)-8-(imidazole-1-carbothioyloxy)-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-9-carboxylate
SMILESCOC(=O)[C@H]1[C@@H](OC(=S)n2ccnc2)CCC(=O)N2CCC[C@@H]12
InChIInChI=1S/C15H19N3O4S/c1-21-14(20)13-10-3-2-7-18(10)12(19)5-4-11(13)22-15(23)17-8-6-16-9-17/h6,8-11,13H,2-5,7H2,1H3/t10-,11-,13+/m0/s1
InChIKeyOVGAKHIKGGGGKT-GMXVVIOVSA-N
XLogP0.98
TPSA73.66 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.40
LogP ≤ 50.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl (8S,9R,9aS)-8-(imidazole-1-carbothioyloxy)-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-9-carboxylate with MolForge

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Related Compounds

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methyl (1R,8S)-3-oxo-1,2,5,6,7,8-hexahydropyrrolizine-1-carboxylate
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CID 10025867
methyl 4-(imidazole-1-carbonyl)morpholine-3-carboxylate
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dimethyl 3,3-dimethyl-1,2,5,6,7,8-hexahydropyrrolizine-1,2-dicarboxylate
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ethyl (1R,8R)-3-oxo-1,2,5,6,7,8-hexahydropyrrolizine-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of methyl (8S,9R,9aS)-8-(imidazole-1-carbothioyloxy)-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-9-carboxylate?
The IUPAC name of methyl (8S,9R,9aS)-8-(imidazole-1-carbothioyloxy)-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-9-carboxylate (CID 11151882) is methyl (8S,9R,9aS)-8-(imidazole-1-carbothioyloxy)-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-9-carboxylate.
What is the SMILES notation for methyl (8S,9R,9aS)-8-(imidazole-1-carbothioyloxy)-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-9-carboxylate?
The canonical SMILES for methyl (8S,9R,9aS)-8-(imidazole-1-carbothioyloxy)-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-9-carboxylate is COC(=O)[C@H]1[C@@H](OC(=S)n2ccnc2)CCC(=O)N2CCC[C@@H]12.
What is the InChIKey of methyl (8S,9R,9aS)-8-(imidazole-1-carbothioyloxy)-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-9-carboxylate?
The InChIKey is OVGAKHIKGGGGKT-GMXVVIOVSA-N. The full InChI is InChI=1S/C15H19N3O4S/c1-21-14(20)13-10-3-2-7-18(10)12(19)5-4-11(13)22-15(23)17-8-6-16-9-17/h6,8-11,13H,2-5,7H2,1H3/t10-,11-,13+/m0/s1.
What are the key properties of methyl (8S,9R,9aS)-8-(imidazole-1-carbothioyloxy)-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-9-carboxylate?
methyl (8S,9R,9aS)-8-(imidazole-1-carbothioyloxy)-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-9-carboxylate has a molecular weight of 337.40 g/mol, XLogP of 0.98, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (8S,9R,9aS)-8-(imidazole-1-carbothioyloxy)-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-9-carboxylate is sourced from PubChem (CID 11151882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).