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

C13H18N4O4 — CID 66290841

IUPAC2-[4-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonyl)triazol-1-yl]acetic acid
SMILESO=C(O)Cn1cc(C(=O)N2CCOC3CCCCC32)nn1
InChIInChI=1S/C13H18N4O4/c18-12(19)8-16-7-9(14-15-16)13(20)17-5-6-21-11-4-2-1-3-10(11)17/h7,10-11H,1-6,8H2,(H,18,19)
InChIKeyOUIITVYCEWGIJZ-UHFFFAOYSA-N
MW294.31 g/mol
LogP0.15
Rot. Bonds3

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

2-[4-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonyl)triazol-1-yl]acetic acid (PubChem CID 66290841) has the molecular formula C13H18N4O4 and a molecular weight of 294.31 g/mol. Its IUPAC name is 2-[4-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonyl)triazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonyl)triazol-1-yl]acetic acid
PubChem CID66290841
Molecular FormulaC13H18N4O4
Molecular Weight294.31 g/mol
Exact Mass294.13
IUPAC Name2-[4-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonyl)triazol-1-yl]acetic acid
SMILESO=C(O)Cn1cc(C(=O)N2CCOC3CCCCC32)nn1
InChIInChI=1S/C13H18N4O4/c18-12(19)8-16-7-9(14-15-16)13(20)17-5-6-21-11-4-2-1-3-10(11)17/h7,10-11H,1-6,8H2,(H,18,19)
InChIKeyOUIITVYCEWGIJZ-UHFFFAOYSA-N
XLogP0.15
TPSA97.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 50.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonyl)triazol-1-yl]acetic acid?
The IUPAC name of 2-[4-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonyl)triazol-1-yl]acetic acid (CID 66290841) is 2-[4-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonyl)triazol-1-yl]acetic acid.
What is the SMILES notation for 2-[4-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonyl)triazol-1-yl]acetic acid?
The canonical SMILES for 2-[4-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonyl)triazol-1-yl]acetic acid is O=C(O)Cn1cc(C(=O)N2CCOC3CCCCC32)nn1.
What is the InChIKey of 2-[4-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonyl)triazol-1-yl]acetic acid?
The InChIKey is OUIITVYCEWGIJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O4/c18-12(19)8-16-7-9(14-15-16)13(20)17-5-6-21-11-4-2-1-3-10(11)17/h7,10-11H,1-6,8H2,(H,18,19).
What are the key properties of 2-[4-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonyl)triazol-1-yl]acetic acid?
2-[4-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonyl)triazol-1-yl]acetic acid has a molecular weight of 294.31 g/mol, XLogP of 0.15, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonyl)triazol-1-yl]acetic acid is sourced from PubChem (CID 66290841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).