6-aminooxy-1,4-oxazepane-4-carboxylic acid

C6H12N2O4 — CID 90220300

IUPAC6-aminooxy-1,4-oxazepane-4-carboxylic acid
SMILESNOC1COCCN(C(=O)O)C1
InChIInChI=1S/C6H12N2O4/c7-12-5-3-8(6(9)10)1-2-11-4-5/h5H,1-4,7H2,(H,9,10)
InChIKeyJDQULJPANQEIGR-UHFFFAOYSA-N
MW176.17 g/mol
LogP-0.74
Rot. Bonds1

About 6-aminooxy-1,4-oxazepane-4-carboxylic acid

6-aminooxy-1,4-oxazepane-4-carboxylic acid (PubChem CID 90220300) has the molecular formula C6H12N2O4 and a molecular weight of 176.17 g/mol. Its IUPAC name is 6-aminooxy-1,4-oxazepane-4-carboxylic acid.

Molecular Properties

Compound Name6-aminooxy-1,4-oxazepane-4-carboxylic acid
PubChem CID90220300
Molecular FormulaC6H12N2O4
Molecular Weight176.17 g/mol
Exact Mass176.08
IUPAC Name6-aminooxy-1,4-oxazepane-4-carboxylic acid
SMILESNOC1COCCN(C(=O)O)C1
InChIInChI=1S/C6H12N2O4/c7-12-5-3-8(6(9)10)1-2-11-4-5/h5H,1-4,7H2,(H,9,10)
InChIKeyJDQULJPANQEIGR-UHFFFAOYSA-N
XLogP-0.74
TPSA85.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.17
LogP ≤ 5-0.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

6-(methylamino)-1,4-oxazepane-4-carboxylic acid
CID 67518083
4-aminooxypyrazolidine-1,2-dicarboxylic acid
CID 90220009
6-hydroxy-1,4-oxazepane-4-carboxamide
CID 130942569
oxan-4-yl-[(6R)-6-phenoxy-1,4-oxazepan-4-yl]methanone
CID 75411596
phenyl-[(6R)-6-phenylmethoxy-1,4-oxazepan-4-yl]methanone
CID 75367813
3-(2-morpholin-4-yl-2-oxoethyl)azetidine-1-carboxylic acid
CID 145259546
3-acetyloxyazetidine-1-carboxylic acid
CID 66685797
4-(2-morpholin-4-yl-2-oxoethoxy)piperidine-1-carboxylic acid
CID 123694815
tert-butyl 6-acetyloxy-1,4-oxazepane-4-carboxylate;tert-butyl 6-hydroxy-1,4-oxazepane-4-carboxylate
CID 159511906
6-methyl-1,4-oxazepane-4-carbonyl chloride
CID 131001720
(6R)-6-methoxy-N-(3-methoxyphenyl)-1,4-oxazepane-4-carboxamide
CID 75536887
3-fluoropyrrolidine-1-carboxylic acid
CID 21071719

Frequently Asked Questions

What is the IUPAC name of 6-aminooxy-1,4-oxazepane-4-carboxylic acid?
The IUPAC name of 6-aminooxy-1,4-oxazepane-4-carboxylic acid (CID 90220300) is 6-aminooxy-1,4-oxazepane-4-carboxylic acid.
What is the SMILES notation for 6-aminooxy-1,4-oxazepane-4-carboxylic acid?
The canonical SMILES for 6-aminooxy-1,4-oxazepane-4-carboxylic acid is NOC1COCCN(C(=O)O)C1.
What is the InChIKey of 6-aminooxy-1,4-oxazepane-4-carboxylic acid?
The InChIKey is JDQULJPANQEIGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12N2O4/c7-12-5-3-8(6(9)10)1-2-11-4-5/h5H,1-4,7H2,(H,9,10).
What are the key properties of 6-aminooxy-1,4-oxazepane-4-carboxylic acid?
6-aminooxy-1,4-oxazepane-4-carboxylic acid has a molecular weight of 176.17 g/mol, XLogP of -0.74, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-aminooxy-1,4-oxazepane-4-carboxylic acid is sourced from PubChem (CID 90220300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).