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

C17H28N2O4 — CID 58159015

IUPACmethyl (5S,8S,10aR)-5-methyl-3-(3-methylbutanoyl)-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxylate
SMILESCOC(=O)[C@@H]1CC[C@@H]2CCN(C(=O)CC(C)C)C[C@H](C)C(=O)N21
InChIInChI=1S/C17H28N2O4/c1-11(2)9-15(20)18-8-7-13-5-6-14(17(22)23-4)19(13)16(21)12(3)10-18/h11-14H,5-10H2,1-4H3/t12-,13+,14-/m0/s1
InChIKeyCVOJTDJKGRYDDG-MJBXVCDLSA-N
MW324.42 g/mol
LogP1.43
Rot. Bonds3

About methyl (5S,8S,10aR)-5-methyl-3-(3-methylbutanoyl)-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-(3-methylbutanoyl)-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxylate (PubChem CID 58159015) has the molecular formula C17H28N2O4 and a molecular weight of 324.42 g/mol. Its IUPAC name is methyl (5S,8S,10aR)-5-methyl-3-(3-methylbutanoyl)-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-(3-methylbutanoyl)-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxylate
PubChem CID58159015
Molecular FormulaC17H28N2O4
Molecular Weight324.42 g/mol
Exact Mass324.20
IUPAC Namemethyl (5S,8S,10aR)-5-methyl-3-(3-methylbutanoyl)-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxylate
SMILESCOC(=O)[C@@H]1CC[C@@H]2CCN(C(=O)CC(C)C)C[C@H](C)C(=O)N21
InChIInChI=1S/C17H28N2O4/c1-11(2)9-15(20)18-8-7-13-5-6-14(17(22)23-4)19(13)16(21)12(3)10-18/h11-14H,5-10H2,1-4H3/t12-,13+,14-/m0/s1
InChIKeyCVOJTDJKGRYDDG-MJBXVCDLSA-N
XLogP1.43
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.42
LogP ≤ 51.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl (5S,8S,10aR)-5-methyl-3-(3-methylbutanoyl)-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-(3-methylbutanoyl)-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-(3-methylbutanoyl)-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxylate (CID 58159015) is methyl (5S,8S,10aR)-5-methyl-3-(3-methylbutanoyl)-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-(3-methylbutanoyl)-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-(3-methylbutanoyl)-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxylate is COC(=O)[C@@H]1CC[C@@H]2CCN(C(=O)CC(C)C)C[C@H](C)C(=O)N21.
What is the InChIKey of methyl (5S,8S,10aR)-5-methyl-3-(3-methylbutanoyl)-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxylate?
The InChIKey is CVOJTDJKGRYDDG-MJBXVCDLSA-N. The full InChI is InChI=1S/C17H28N2O4/c1-11(2)9-15(20)18-8-7-13-5-6-14(17(22)23-4)19(13)16(21)12(3)10-18/h11-14H,5-10H2,1-4H3/t12-,13+,14-/m0/s1.
What are the key properties of methyl (5S,8S,10aR)-5-methyl-3-(3-methylbutanoyl)-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-(3-methylbutanoyl)-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxylate has a molecular weight of 324.42 g/mol, XLogP of 1.43, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (5S,8S,10aR)-5-methyl-3-(3-methylbutanoyl)-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxylate is sourced from PubChem (CID 58159015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).