6-(methylamino)-1,4-oxazepane-4-carboxylic acid

C7H14N2O3 — CID 67518083

IUPAC6-(methylamino)-1,4-oxazepane-4-carboxylic acid
SMILESCNC1COCCN(C(=O)O)C1
InChIInChI=1S/C7H14N2O3/c1-8-6-4-9(7(10)11)2-3-12-5-6/h6,8H,2-5H2,1H3,(H,10,11)
InChIKeyLVAQYYQNUTUZJL-UHFFFAOYSA-N
MW174.20 g/mol
LogP-0.42
Rot. Bonds1

About 6-(methylamino)-1,4-oxazepane-4-carboxylic acid

6-(methylamino)-1,4-oxazepane-4-carboxylic acid (PubChem CID 67518083) has the molecular formula C7H14N2O3 and a molecular weight of 174.20 g/mol. Its IUPAC name is 6-(methylamino)-1,4-oxazepane-4-carboxylic acid.

Molecular Properties

Compound Name6-(methylamino)-1,4-oxazepane-4-carboxylic acid
PubChem CID67518083
Molecular FormulaC7H14N2O3
Molecular Weight174.20 g/mol
Exact Mass174.10
IUPAC Name6-(methylamino)-1,4-oxazepane-4-carboxylic acid
SMILESCNC1COCCN(C(=O)O)C1
InChIInChI=1S/C7H14N2O3/c1-8-6-4-9(7(10)11)2-3-12-5-6/h6,8H,2-5H2,1H3,(H,10,11)
InChIKeyLVAQYYQNUTUZJL-UHFFFAOYSA-N
XLogP-0.42
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.20
LogP ≤ 5-0.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-(methylamino)-1,4-oxazepane-4-carboxylic acid?
The IUPAC name of 6-(methylamino)-1,4-oxazepane-4-carboxylic acid (CID 67518083) is 6-(methylamino)-1,4-oxazepane-4-carboxylic acid.
What is the SMILES notation for 6-(methylamino)-1,4-oxazepane-4-carboxylic acid?
The canonical SMILES for 6-(methylamino)-1,4-oxazepane-4-carboxylic acid is CNC1COCCN(C(=O)O)C1.
What is the InChIKey of 6-(methylamino)-1,4-oxazepane-4-carboxylic acid?
The InChIKey is LVAQYYQNUTUZJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14N2O3/c1-8-6-4-9(7(10)11)2-3-12-5-6/h6,8H,2-5H2,1H3,(H,10,11).
What are the key properties of 6-(methylamino)-1,4-oxazepane-4-carboxylic acid?
6-(methylamino)-1,4-oxazepane-4-carboxylic acid has a molecular weight of 174.20 g/mol, XLogP of -0.42, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(methylamino)-1,4-oxazepane-4-carboxylic acid is sourced from PubChem (CID 67518083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).