2-(2,3,5,5a,6,7,8,8a-octahydrocyclopenta[e][1,4]oxazepin-1-yl)butanoic acid

C12H21NO3 — CID 121204472

IUPAC2-(2,3,5,5a,6,7,8,8a-octahydrocyclopenta[e][1,4]oxazepin-1-yl)butanoic acid
SMILESCCC(C(=O)O)N1CCOCC2CCCC21
InChIInChI=1S/C12H21NO3/c1-2-10(12(14)15)13-6-7-16-8-9-4-3-5-11(9)13/h9-11H,2-8H2,1H3,(H,14,15)
InChIKeyCYWFFYMWSCSPIE-UHFFFAOYSA-N
MW227.30 g/mol
LogP1.35
Rot. Bonds3

About 2-(2,3,5,5a,6,7,8,8a-octahydrocyclopenta[e][1,4]oxazepin-1-yl)butanoic acid

2-(2,3,5,5a,6,7,8,8a-octahydrocyclopenta[e][1,4]oxazepin-1-yl)butanoic acid (PubChem CID 121204472) has the molecular formula C12H21NO3 and a molecular weight of 227.30 g/mol. Its IUPAC name is 2-(2,3,5,5a,6,7,8,8a-octahydrocyclopenta[e][1,4]oxazepin-1-yl)butanoic acid.

Molecular Properties

Compound Name2-(2,3,5,5a,6,7,8,8a-octahydrocyclopenta[e][1,4]oxazepin-1-yl)butanoic acid
PubChem CID121204472
Molecular FormulaC12H21NO3
Molecular Weight227.30 g/mol
Exact Mass227.15
IUPAC Name2-(2,3,5,5a,6,7,8,8a-octahydrocyclopenta[e][1,4]oxazepin-1-yl)butanoic acid
SMILESCCC(C(=O)O)N1CCOCC2CCCC21
InChIInChI=1S/C12H21NO3/c1-2-10(12(14)15)13-6-7-16-8-9-4-3-5-11(9)13/h9-11H,2-8H2,1H3,(H,14,15)
InChIKeyCYWFFYMWSCSPIE-UHFFFAOYSA-N
XLogP1.35
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.30
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2,3,5,5a,6,7,8,8a-octahydrocyclopenta[e][1,4]oxazepin-1-yl)butanoic acid?
The IUPAC name of 2-(2,3,5,5a,6,7,8,8a-octahydrocyclopenta[e][1,4]oxazepin-1-yl)butanoic acid (CID 121204472) is 2-(2,3,5,5a,6,7,8,8a-octahydrocyclopenta[e][1,4]oxazepin-1-yl)butanoic acid.
What is the SMILES notation for 2-(2,3,5,5a,6,7,8,8a-octahydrocyclopenta[e][1,4]oxazepin-1-yl)butanoic acid?
The canonical SMILES for 2-(2,3,5,5a,6,7,8,8a-octahydrocyclopenta[e][1,4]oxazepin-1-yl)butanoic acid is CCC(C(=O)O)N1CCOCC2CCCC21.
What is the InChIKey of 2-(2,3,5,5a,6,7,8,8a-octahydrocyclopenta[e][1,4]oxazepin-1-yl)butanoic acid?
The InChIKey is CYWFFYMWSCSPIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO3/c1-2-10(12(14)15)13-6-7-16-8-9-4-3-5-11(9)13/h9-11H,2-8H2,1H3,(H,14,15).
What are the key properties of 2-(2,3,5,5a,6,7,8,8a-octahydrocyclopenta[e][1,4]oxazepin-1-yl)butanoic acid?
2-(2,3,5,5a,6,7,8,8a-octahydrocyclopenta[e][1,4]oxazepin-1-yl)butanoic acid has a molecular weight of 227.30 g/mol, XLogP of 1.35, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3,5,5a,6,7,8,8a-octahydrocyclopenta[e][1,4]oxazepin-1-yl)butanoic acid is sourced from PubChem (CID 121204472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).