5-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-amino-2-ethylpentanoic acid

C15H28N2O3 — CID 106806042

IUPAC5-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-amino-2-ethylpentanoic acid
SMILESCCC(N)(CCCN1CCOC2CCCCC21)C(=O)O
InChIInChI=1S/C15H28N2O3/c1-2-15(16,14(18)19)8-5-9-17-10-11-20-13-7-4-3-6-12(13)17/h12-13H,2-11,16H2,1H3,(H,18,19)
InChIKeyJWDHKXJOEXNDHE-UHFFFAOYSA-N
MW284.40 g/mol
LogP1.60
Rot. Bonds6

About 5-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-amino-2-ethylpentanoic acid

5-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-amino-2-ethylpentanoic acid (PubChem CID 106806042) has the molecular formula C15H28N2O3 and a molecular weight of 284.40 g/mol. Its IUPAC name is 5-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-amino-2-ethylpentanoic acid.

Molecular Properties

Compound Name5-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-amino-2-ethylpentanoic acid
PubChem CID106806042
Molecular FormulaC15H28N2O3
Molecular Weight284.40 g/mol
Exact Mass284.21
IUPAC Name5-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-amino-2-ethylpentanoic acid
SMILESCCC(N)(CCCN1CCOC2CCCCC21)C(=O)O
InChIInChI=1S/C15H28N2O3/c1-2-15(16,14(18)19)8-5-9-17-10-11-20-13-7-4-3-6-12(13)17/h12-13H,2-11,16H2,1H3,(H,18,19)
InChIKeyJWDHKXJOEXNDHE-UHFFFAOYSA-N
XLogP1.60
TPSA75.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.40
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 5-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-amino-2-ethylpentanoic acid with MolForge

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Related Compounds

5-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-2-amino-2-ethylpentan-1-ol
CID 106809458
5-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-2-ethyl-2-(ethylamino)pentan-1-ol
CID 106809456
2-amino-2-ethyl-5-(2-propan-2-ylpyrrolidin-1-yl)pentanoic acid
CID 106806356
3-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-N-propylpropan-1-amine
CID 55070945
5-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-N-propan-2-ylpentan-1-amine
CID 62448418
ethyl 3-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)propanoate
CID 61370843
4-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-(methylamino)butanamide
CID 63053086
5-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-2-(cyclopropylamino)-2-ethylpentanenitrile
CID 106803254
1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)butan-2-one
CID 62039938
4-(6-chlorohexyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 62227452
ethyl 2-[(4aR,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]acetate
CID 124670169
hydrazinyl 3-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)propanoate
CID 66339147

Frequently Asked Questions

What is the IUPAC name of 5-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-amino-2-ethylpentanoic acid?
The IUPAC name of 5-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-amino-2-ethylpentanoic acid (CID 106806042) is 5-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-amino-2-ethylpentanoic acid.
What is the SMILES notation for 5-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-amino-2-ethylpentanoic acid?
The canonical SMILES for 5-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-amino-2-ethylpentanoic acid is CCC(N)(CCCN1CCOC2CCCCC21)C(=O)O.
What is the InChIKey of 5-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-amino-2-ethylpentanoic acid?
The InChIKey is JWDHKXJOEXNDHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N2O3/c1-2-15(16,14(18)19)8-5-9-17-10-11-20-13-7-4-3-6-12(13)17/h12-13H,2-11,16H2,1H3,(H,18,19).
What are the key properties of 5-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-amino-2-ethylpentanoic acid?
5-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-amino-2-ethylpentanoic acid has a molecular weight of 284.40 g/mol, XLogP of 1.60, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-amino-2-ethylpentanoic acid is sourced from PubChem (CID 106806042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).