2-[1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonyl)azetidin-3-yl]propanoic acid

C15H24N2O4 — CID 116683179

IUPAC2-[1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonyl)azetidin-3-yl]propanoic acid
SMILESCC(C(=O)O)C1CN(C(=O)N2CCOC3CCCCC32)C1
InChIInChI=1S/C15H24N2O4/c1-10(14(18)19)11-8-16(9-11)15(20)17-6-7-21-13-5-3-2-4-12(13)17/h10-13H,2-9H2,1H3,(H,18,19)
InChIKeyOILMLUXMQWSGLR-UHFFFAOYSA-N
MW296.37 g/mol
LogP1.40
Rot. Bonds2

About 2-[1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonyl)azetidin-3-yl]propanoic acid

2-[1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonyl)azetidin-3-yl]propanoic acid (PubChem CID 116683179) has the molecular formula C15H24N2O4 and a molecular weight of 296.37 g/mol. Its IUPAC name is 2-[1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonyl)azetidin-3-yl]propanoic acid.

Molecular Properties

Compound Name2-[1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonyl)azetidin-3-yl]propanoic acid
PubChem CID116683179
Molecular FormulaC15H24N2O4
Molecular Weight296.37 g/mol
Exact Mass296.17
IUPAC Name2-[1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonyl)azetidin-3-yl]propanoic acid
SMILESCC(C(=O)O)C1CN(C(=O)N2CCOC3CCCCC32)C1
InChIInChI=1S/C15H24N2O4/c1-10(14(18)19)11-8-16(9-11)15(20)17-6-7-21-13-5-3-2-4-12(13)17/h10-13H,2-9H2,1H3,(H,18,19)
InChIKeyOILMLUXMQWSGLR-UHFFFAOYSA-N
XLogP1.40
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl(piperidin-1-yl)methanone
CID 115589152
(2R)-2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonylamino)propanoic acid
CID 78974785
N,N-dimethyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carboxamide
CID 71684011
1-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-2-sulfanylpropan-1-one
CID 107026890
2-[[2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-oxoethyl]-methylamino]propanoic acid
CID 119913781
(2R)-2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carbonylamino)-3-methylbutanoic acid
CID 79010113
(2R)-2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonylamino)pentanoic acid
CID 107566655
(2S,3R)-2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carbonylamino)-3-hydroxybutanoic acid
CID 104966101
2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl(cyclopropyl)methanone
CID 52985742
2-[1-[(2S)-oxolane-2-carbonyl]azetidin-3-yl]propanoic acid
CID 104892399
2-[1-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carbonyl)-3-methylazetidin-3-yl]oxyacetic acid
CID 102658799
(2S)-4-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonylamino)-2-hydroxybutanoic acid
CID 107839348

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonyl)azetidin-3-yl]propanoic acid?
The IUPAC name of 2-[1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonyl)azetidin-3-yl]propanoic acid (CID 116683179) is 2-[1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonyl)azetidin-3-yl]propanoic acid.
What is the SMILES notation for 2-[1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonyl)azetidin-3-yl]propanoic acid?
The canonical SMILES for 2-[1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonyl)azetidin-3-yl]propanoic acid is CC(C(=O)O)C1CN(C(=O)N2CCOC3CCCCC32)C1.
What is the InChIKey of 2-[1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonyl)azetidin-3-yl]propanoic acid?
The InChIKey is OILMLUXMQWSGLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2O4/c1-10(14(18)19)11-8-16(9-11)15(20)17-6-7-21-13-5-3-2-4-12(13)17/h10-13H,2-9H2,1H3,(H,18,19).
What are the key properties of 2-[1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonyl)azetidin-3-yl]propanoic acid?
2-[1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonyl)azetidin-3-yl]propanoic acid has a molecular weight of 296.37 g/mol, XLogP of 1.40, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonyl)azetidin-3-yl]propanoic acid is sourced from PubChem (CID 116683179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).