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

C12H21NO4 — CID 103224698

IUPAC2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-3-methoxypropanoic acid
SMILESCOCC(C(=O)O)N1CCOC2CCCCC21
InChIInChI=1S/C12H21NO4/c1-16-8-10(12(14)15)13-6-7-17-11-5-3-2-4-9(11)13/h9-11H,2-8H2,1H3,(H,14,15)
InChIKeyBBYJDAQFDWVOAV-UHFFFAOYSA-N
MW243.30 g/mol
LogP0.73
Rot. Bonds4

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

2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-3-methoxypropanoic acid (PubChem CID 103224698) has the molecular formula C12H21NO4 and a molecular weight of 243.30 g/mol. Its IUPAC name is 2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-3-methoxypropanoic acid.

Molecular Properties

Compound Name2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-3-methoxypropanoic acid
PubChem CID103224698
Molecular FormulaC12H21NO4
Molecular Weight243.30 g/mol
Exact Mass243.15
IUPAC Name2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-3-methoxypropanoic acid
SMILESCOCC(C(=O)O)N1CCOC2CCCCC21
InChIInChI=1S/C12H21NO4/c1-16-8-10(12(14)15)13-6-7-17-11-5-3-2-4-9(11)13/h9-11H,2-8H2,1H3,(H,14,15)
InChIKeyBBYJDAQFDWVOAV-UHFFFAOYSA-N
XLogP0.73
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.30
LogP ≤ 50.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-3-aminopropanoic acid
CID 64694403
2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)butanamide
CID 62900474
2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)butanehydrazide
CID 63583792
methyl 3-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-2-methylbutanoate
CID 79407124
2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-3-methoxy-N-propylpropan-1-amine
CID 103226045
(4aR,7aR)-4-propan-2-yl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 170523770
2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-N'-hydroxybutanimidamide
CID 76915663
4-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-methyl-2-(methylamino)pentanamide
CID 64709929
2-[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-1-[1-[(2S)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]ethanone
CID 100910238
1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-3-amino-2-methoxypropan-1-one
CID 114144993
3-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonylamino)-2-hydroxypropanoic acid
CID 66165308
methyl 4-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-2-(ethylamino)-2-methylpentanoate
CID 64711437

Frequently Asked Questions

What is the IUPAC name of 2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-3-methoxypropanoic acid?
The IUPAC name of 2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-3-methoxypropanoic acid (CID 103224698) is 2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-3-methoxypropanoic acid.
What is the SMILES notation for 2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-3-methoxypropanoic acid?
The canonical SMILES for 2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-3-methoxypropanoic acid is COCC(C(=O)O)N1CCOC2CCCCC21.
What is the InChIKey of 2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-3-methoxypropanoic acid?
The InChIKey is BBYJDAQFDWVOAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO4/c1-16-8-10(12(14)15)13-6-7-17-11-5-3-2-4-9(11)13/h9-11H,2-8H2,1H3,(H,14,15).
What are the key properties of 2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-3-methoxypropanoic acid?
2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-3-methoxypropanoic acid has a molecular weight of 243.30 g/mol, XLogP of 0.73, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-3-methoxypropanoic acid is sourced from PubChem (CID 103224698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).