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

C15H26N2O4 — CID 11150684

IUPACtert-butyl (3S,6R,7R,9aR)-6-amino-7-(hydroxymethyl)-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxylate
SMILESCC(C)(C)OC(=O)[C@@H]1CC[C@H]2CC[C@@H](CO)[C@@H](N)C(=O)N21
InChIInChI=1S/C15H26N2O4/c1-15(2,3)21-14(20)11-7-6-10-5-4-9(8-18)12(16)13(19)17(10)11/h9-12,18H,4-8,16H2,1-3H3/t9-,10+,11-,12+/m0/s1
InChIKeyQQEOZLKGEIEFPS-WHOHXGKFSA-N
MW298.38 g/mol
LogP0.42
Rot. Bonds2

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

tert-butyl (3S,6R,7R,9aR)-6-amino-7-(hydroxymethyl)-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxylate (PubChem CID 11150684) has the molecular formula C15H26N2O4 and a molecular weight of 298.38 g/mol. Its IUPAC name is tert-butyl (3S,6R,7R,9aR)-6-amino-7-(hydroxymethyl)-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S,6R,7R,9aR)-6-amino-7-(hydroxymethyl)-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxylate
PubChem CID11150684
Molecular FormulaC15H26N2O4
Molecular Weight298.38 g/mol
Exact Mass298.19
IUPAC Nametert-butyl (3S,6R,7R,9aR)-6-amino-7-(hydroxymethyl)-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxylate
SMILESCC(C)(C)OC(=O)[C@@H]1CC[C@H]2CC[C@@H](CO)[C@@H](N)C(=O)N21
InChIInChI=1S/C15H26N2O4/c1-15(2,3)21-14(20)11-7-6-10-5-4-9(8-18)12(16)13(19)17(10)11/h9-12,18H,4-8,16H2,1-3H3/t9-,10+,11-,12+/m0/s1
InChIKeyQQEOZLKGEIEFPS-WHOHXGKFSA-N
XLogP0.42
TPSA92.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.38
LogP ≤ 50.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,6R,7R,9aR)-6-amino-7-(hydroxymethyl)-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,7R,9aR)-6-amino-7-(hydroxymethyl)-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxylate (CID 11150684) is tert-butyl (3S,6R,7R,9aR)-6-amino-7-(hydroxymethyl)-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,7R,9aR)-6-amino-7-(hydroxymethyl)-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,7R,9aR)-6-amino-7-(hydroxymethyl)-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxylate is CC(C)(C)OC(=O)[C@@H]1CC[C@H]2CC[C@@H](CO)[C@@H](N)C(=O)N21.
What is the InChIKey of tert-butyl (3S,6R,7R,9aR)-6-amino-7-(hydroxymethyl)-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxylate?
The InChIKey is QQEOZLKGEIEFPS-WHOHXGKFSA-N. The full InChI is InChI=1S/C15H26N2O4/c1-15(2,3)21-14(20)11-7-6-10-5-4-9(8-18)12(16)13(19)17(10)11/h9-12,18H,4-8,16H2,1-3H3/t9-,10+,11-,12+/m0/s1.
What are the key properties of tert-butyl (3S,6R,7R,9aR)-6-amino-7-(hydroxymethyl)-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxylate?
tert-butyl (3S,6R,7R,9aR)-6-amino-7-(hydroxymethyl)-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxylate has a molecular weight of 298.38 g/mol, XLogP of 0.42, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,6R,7R,9aR)-6-amino-7-(hydroxymethyl)-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxylate is sourced from PubChem (CID 11150684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).