methyl (5S,8S,10aR)-5-methyl-3-(methylcarbamoyl)-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxylate

C14H23N3O4 — CID 174168758

IUPACmethyl (5S,8S,10aR)-5-methyl-3-(methylcarbamoyl)-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxylate
SMILESCNC(=O)N1CC[C@H]2CC[C@@H](C(=O)OC)N2C(=O)[C@@H](C)C1
InChIInChI=1S/C14H23N3O4/c1-9-8-16(14(20)15-2)7-6-10-4-5-11(13(19)21-3)17(10)12(9)18/h9-11H,4-8H2,1-3H3,(H,15,20)/t9-,10+,11-/m0/s1
InChIKeyKQZRJJOQSBPBQC-AXFHLTTASA-N
MW297.36 g/mol
LogP0.20
Rot. Bonds1

About methyl (5S,8S,10aR)-5-methyl-3-(methylcarbamoyl)-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxylate

methyl (5S,8S,10aR)-5-methyl-3-(methylcarbamoyl)-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxylate (PubChem CID 174168758) has the molecular formula C14H23N3O4 and a molecular weight of 297.36 g/mol. Its IUPAC name is methyl (5S,8S,10aR)-5-methyl-3-(methylcarbamoyl)-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxylate.

Molecular Properties

Compound Namemethyl (5S,8S,10aR)-5-methyl-3-(methylcarbamoyl)-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxylate
PubChem CID174168758
Molecular FormulaC14H23N3O4
Molecular Weight297.36 g/mol
Exact Mass297.17
IUPAC Namemethyl (5S,8S,10aR)-5-methyl-3-(methylcarbamoyl)-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxylate
SMILESCNC(=O)N1CC[C@H]2CC[C@@H](C(=O)OC)N2C(=O)[C@@H](C)C1
InChIInChI=1S/C14H23N3O4/c1-9-8-16(14(20)15-2)7-6-10-4-5-11(13(19)21-3)17(10)12(9)18/h9-11H,4-8H2,1-3H3,(H,15,20)/t9-,10+,11-/m0/s1
InChIKeyKQZRJJOQSBPBQC-AXFHLTTASA-N
XLogP0.20
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.36
LogP ≤ 50.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl (5S,8S,10aR)-5-methyl-3-(methylcarbamoyl)-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (5S,8S,10aR)-5-methyl-3-(methylcarbamoyl)-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxylate?
The IUPAC name of methyl (5S,8S,10aR)-5-methyl-3-(methylcarbamoyl)-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxylate (CID 174168758) is methyl (5S,8S,10aR)-5-methyl-3-(methylcarbamoyl)-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxylate.
What is the SMILES notation for methyl (5S,8S,10aR)-5-methyl-3-(methylcarbamoyl)-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxylate?
The canonical SMILES for methyl (5S,8S,10aR)-5-methyl-3-(methylcarbamoyl)-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxylate is CNC(=O)N1CC[C@H]2CC[C@@H](C(=O)OC)N2C(=O)[C@@H](C)C1.
What is the InChIKey of methyl (5S,8S,10aR)-5-methyl-3-(methylcarbamoyl)-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxylate?
The InChIKey is KQZRJJOQSBPBQC-AXFHLTTASA-N. The full InChI is InChI=1S/C14H23N3O4/c1-9-8-16(14(20)15-2)7-6-10-4-5-11(13(19)21-3)17(10)12(9)18/h9-11H,4-8H2,1-3H3,(H,15,20)/t9-,10+,11-/m0/s1.
What are the key properties of methyl (5S,8S,10aR)-5-methyl-3-(methylcarbamoyl)-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxylate?
methyl (5S,8S,10aR)-5-methyl-3-(methylcarbamoyl)-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxylate has a molecular weight of 297.36 g/mol, XLogP of 0.20, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (5S,8S,10aR)-5-methyl-3-(methylcarbamoyl)-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxylate is sourced from PubChem (CID 174168758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).