tert-butyl (3S,6R,9aS)-6-acetamido-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxylate

C16H26N2O4 — CID 58566212

IUPACtert-butyl (3S,6R,9aS)-6-acetamido-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxylate
SMILESCC(=O)N[C@@H]1CCC[C@H]2CC[C@@H](C(=O)OC(C)(C)C)N2C1=O
InChIInChI=1S/C16H26N2O4/c1-10(19)17-12-7-5-6-11-8-9-13(18(11)14(12)20)15(21)22-16(2,3)4/h11-13H,5-9H2,1-4H3,(H,17,19)/t11-,12+,13-/m0/s1
InChIKeyVLWUBNIBJILGEC-XQQFMLRXSA-N
MW310.39 g/mol
LogP1.38
Rot. Bonds2

About tert-butyl (3S,6R,9aS)-6-acetamido-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxylate

tert-butyl (3S,6R,9aS)-6-acetamido-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxylate (PubChem CID 58566212) has the molecular formula C16H26N2O4 and a molecular weight of 310.39 g/mol. Its IUPAC name is tert-butyl (3S,6R,9aS)-6-acetamido-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S,6R,9aS)-6-acetamido-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxylate
PubChem CID58566212
Molecular FormulaC16H26N2O4
Molecular Weight310.39 g/mol
Exact Mass310.19
IUPAC Nametert-butyl (3S,6R,9aS)-6-acetamido-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxylate
SMILESCC(=O)N[C@@H]1CCC[C@H]2CC[C@@H](C(=O)OC(C)(C)C)N2C1=O
InChIInChI=1S/C16H26N2O4/c1-10(19)17-12-7-5-6-11-8-9-13(18(11)14(12)20)15(21)22-16(2,3)4/h11-13H,5-9H2,1-4H3,(H,17,19)/t11-,12+,13-/m0/s1
InChIKeyVLWUBNIBJILGEC-XQQFMLRXSA-N
XLogP1.38
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.39
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,6R,9aS)-6-acetamido-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxylate?
The IUPAC name of tert-butyl (3S,6R,9aS)-6-acetamido-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxylate (CID 58566212) is tert-butyl (3S,6R,9aS)-6-acetamido-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxylate.
What is the SMILES notation for tert-butyl (3S,6R,9aS)-6-acetamido-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxylate?
The canonical SMILES for tert-butyl (3S,6R,9aS)-6-acetamido-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxylate is CC(=O)N[C@@H]1CCC[C@H]2CC[C@@H](C(=O)OC(C)(C)C)N2C1=O.
What is the InChIKey of tert-butyl (3S,6R,9aS)-6-acetamido-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxylate?
The InChIKey is VLWUBNIBJILGEC-XQQFMLRXSA-N. The full InChI is InChI=1S/C16H26N2O4/c1-10(19)17-12-7-5-6-11-8-9-13(18(11)14(12)20)15(21)22-16(2,3)4/h11-13H,5-9H2,1-4H3,(H,17,19)/t11-,12+,13-/m0/s1.
What are the key properties of tert-butyl (3S,6R,9aS)-6-acetamido-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxylate?
tert-butyl (3S,6R,9aS)-6-acetamido-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxylate has a molecular weight of 310.39 g/mol, XLogP of 1.38, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,6R,9aS)-6-acetamido-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxylate is sourced from PubChem (CID 58566212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).