(1R,3S,6R,9aR)-1-hydroxy-5-oxo-6-propan-2-yl-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxylic acid

C13H21NO4 — CID 58289681

IUPAC(1R,3S,6R,9aR)-1-hydroxy-5-oxo-6-propan-2-yl-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxylic acid
SMILESCC(C)[C@H]1CCC[C@@H]2[C@H](O)C[C@@H](C(=O)O)N2C1=O
InChIInChI=1S/C13H21NO4/c1-7(2)8-4-3-5-9-11(15)6-10(13(17)18)14(9)12(8)16/h7-11,15H,3-6H2,1-2H3,(H,17,18)/t8-,9-,10+,11-/m1/s1
InChIKeyLOONBCAXWCBJLH-CHWFTXMASA-N
MW255.31 g/mol
LogP0.86
Rot. Bonds2

About (1R,3S,6R,9aR)-1-hydroxy-5-oxo-6-propan-2-yl-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxylic acid

(1R,3S,6R,9aR)-1-hydroxy-5-oxo-6-propan-2-yl-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxylic acid (PubChem CID 58289681) has the molecular formula C13H21NO4 and a molecular weight of 255.31 g/mol. Its IUPAC name is (1R,3S,6R,9aR)-1-hydroxy-5-oxo-6-propan-2-yl-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxylic acid.

Molecular Properties

Compound Name(1R,3S,6R,9aR)-1-hydroxy-5-oxo-6-propan-2-yl-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxylic acid
PubChem CID58289681
Molecular FormulaC13H21NO4
Molecular Weight255.31 g/mol
Exact Mass255.15
IUPAC Name(1R,3S,6R,9aR)-1-hydroxy-5-oxo-6-propan-2-yl-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxylic acid
SMILESCC(C)[C@H]1CCC[C@@H]2[C@H](O)C[C@@H](C(=O)O)N2C1=O
InChIInChI=1S/C13H21NO4/c1-7(2)8-4-3-5-9-11(15)6-10(13(17)18)14(9)12(8)16/h7-11,15H,3-6H2,1-2H3,(H,17,18)/t8-,9-,10+,11-/m1/s1
InChIKeyLOONBCAXWCBJLH-CHWFTXMASA-N
XLogP0.86
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.31
LogP ≤ 50.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (1R,3S,6R,9aR)-1-hydroxy-5-oxo-6-propan-2-yl-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,3S,6R,9aR)-1-hydroxy-5-oxo-6-propan-2-yl-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxylic acid?
The IUPAC name of (1R,3S,6R,9aR)-1-hydroxy-5-oxo-6-propan-2-yl-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxylic acid (CID 58289681) is (1R,3S,6R,9aR)-1-hydroxy-5-oxo-6-propan-2-yl-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxylic acid.
What is the SMILES notation for (1R,3S,6R,9aR)-1-hydroxy-5-oxo-6-propan-2-yl-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxylic acid?
The canonical SMILES for (1R,3S,6R,9aR)-1-hydroxy-5-oxo-6-propan-2-yl-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxylic acid is CC(C)[C@H]1CCC[C@@H]2[C@H](O)C[C@@H](C(=O)O)N2C1=O.
What is the InChIKey of (1R,3S,6R,9aR)-1-hydroxy-5-oxo-6-propan-2-yl-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxylic acid?
The InChIKey is LOONBCAXWCBJLH-CHWFTXMASA-N. The full InChI is InChI=1S/C13H21NO4/c1-7(2)8-4-3-5-9-11(15)6-10(13(17)18)14(9)12(8)16/h7-11,15H,3-6H2,1-2H3,(H,17,18)/t8-,9-,10+,11-/m1/s1.
What are the key properties of (1R,3S,6R,9aR)-1-hydroxy-5-oxo-6-propan-2-yl-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxylic acid?
(1R,3S,6R,9aR)-1-hydroxy-5-oxo-6-propan-2-yl-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxylic acid has a molecular weight of 255.31 g/mol, XLogP of 0.86, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,6R,9aR)-1-hydroxy-5-oxo-6-propan-2-yl-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxylic acid is sourced from PubChem (CID 58289681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).