3-[(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonylamino)methyl]pentanoic acid

C15H26N2O4 — CID 81066248

IUPAC3-[(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonylamino)methyl]pentanoic acid
SMILESCCC(CNC(=O)N1CCOC2CCCCC21)CC(=O)O
InChIInChI=1S/C15H26N2O4/c1-2-11(9-14(18)19)10-16-15(20)17-7-8-21-13-6-4-3-5-12(13)17/h11-13H,2-10H2,1H3,(H,16,20)(H,18,19)
InChIKeyUXCXNOOEANAOLP-UHFFFAOYSA-N
MW298.38 g/mol
LogP1.84
Rot. Bonds5

About 3-[(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonylamino)methyl]pentanoic acid

3-[(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonylamino)methyl]pentanoic acid (PubChem CID 81066248) has the molecular formula C15H26N2O4 and a molecular weight of 298.38 g/mol. Its IUPAC name is 3-[(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonylamino)methyl]pentanoic acid.

Molecular Properties

Compound Name3-[(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonylamino)methyl]pentanoic acid
PubChem CID81066248
Molecular FormulaC15H26N2O4
Molecular Weight298.38 g/mol
Exact Mass298.19
IUPAC Name3-[(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonylamino)methyl]pentanoic acid
SMILESCCC(CNC(=O)N1CCOC2CCCCC21)CC(=O)O
InChIInChI=1S/C15H26N2O4/c1-2-11(9-14(18)19)10-16-15(20)17-7-8-21-13-6-4-3-5-12(13)17/h11-13H,2-10H2,1H3,(H,16,20)(H,18,19)
InChIKeyUXCXNOOEANAOLP-UHFFFAOYSA-N
XLogP1.84
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.38
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonylamino)methyl]pentanoic acid?
The IUPAC name of 3-[(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonylamino)methyl]pentanoic acid (CID 81066248) is 3-[(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonylamino)methyl]pentanoic acid.
What is the SMILES notation for 3-[(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonylamino)methyl]pentanoic acid?
The canonical SMILES for 3-[(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonylamino)methyl]pentanoic acid is CCC(CNC(=O)N1CCOC2CCCCC21)CC(=O)O.
What is the InChIKey of 3-[(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonylamino)methyl]pentanoic acid?
The InChIKey is UXCXNOOEANAOLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N2O4/c1-2-11(9-14(18)19)10-16-15(20)17-7-8-21-13-6-4-3-5-12(13)17/h11-13H,2-10H2,1H3,(H,16,20)(H,18,19).
What are the key properties of 3-[(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonylamino)methyl]pentanoic acid?
3-[(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonylamino)methyl]pentanoic acid has a molecular weight of 298.38 g/mol, XLogP of 1.84, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonylamino)methyl]pentanoic acid is sourced from PubChem (CID 81066248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).