4-(oxane-4-carbonyl)-1,4-diazepane-1-carboxylic acid

C12H20N2O4 — CID 67493390

IUPAC4-(oxane-4-carbonyl)-1,4-diazepane-1-carboxylic acid
SMILESO=C(O)N1CCCN(C(=O)C2CCOCC2)CC1
InChIInChI=1S/C12H20N2O4/c15-11(10-2-8-18-9-3-10)13-4-1-5-14(7-6-13)12(16)17/h10H,1-9H2,(H,16,17)
InChIKeyAKNCSMYWYDNWEB-UHFFFAOYSA-N
MW256.30 g/mol
LogP0.63
Rot. Bonds1

About 4-(oxane-4-carbonyl)-1,4-diazepane-1-carboxylic acid

4-(oxane-4-carbonyl)-1,4-diazepane-1-carboxylic acid (PubChem CID 67493390) has the molecular formula C12H20N2O4 and a molecular weight of 256.30 g/mol. Its IUPAC name is 4-(oxane-4-carbonyl)-1,4-diazepane-1-carboxylic acid.

Molecular Properties

Compound Name4-(oxane-4-carbonyl)-1,4-diazepane-1-carboxylic acid
PubChem CID67493390
Molecular FormulaC12H20N2O4
Molecular Weight256.30 g/mol
Exact Mass256.14
IUPAC Name4-(oxane-4-carbonyl)-1,4-diazepane-1-carboxylic acid
SMILESO=C(O)N1CCCN(C(=O)C2CCOCC2)CC1
InChIInChI=1S/C12H20N2O4/c15-11(10-2-8-18-9-3-10)13-4-1-5-14(7-6-13)12(16)17/h10H,1-9H2,(H,16,17)
InChIKeyAKNCSMYWYDNWEB-UHFFFAOYSA-N
XLogP0.63
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 50.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1,4-dioxane;pyrrolidine-1-carboxylic acid
CID 158122875
tert-butyl 4-(oxane-4-carbonyl)-1,4-diazepane-1-carboxylate;ethane
CID 143680712
(4-methylpiperidin-1-yl)-(oxan-4-yl)methanone
CID 78803278
4-(1,4-oxazepane-4-carbonyl)cyclohexane-1-carboxylic acid
CID 63783007
oxan-4-yl-[4-(thiolan-3-yl)-1,4-diazepan-1-yl]methanone
CID 134160460
[4-(5-aminopentyl)-1,4-diazepan-1-yl]-(oxan-4-yl)methanone
CID 62907208
oxan-4-yl-(4-phenylpiperazin-1-yl)methanone
CID 78802039
1-[4-(cyclobutanecarbonyl)piperazin-1-yl]-2-morpholin-4-ylethane-1,2-dione
CID 55467380
cyclopropyl-[4-(morpholine-4-carbonyl)piperazin-1-yl]methanone
CID 110346881
4-(piperidine-4-carbonyl)piperazine-1-carboxylic acid
CID 91186239
4-(1-methylpiperidine-4-carbonyl)piperazine-1-carboxylic acid
CID 69084155
[4-(5-chloropyrimidin-2-yl)-1,4-diazepan-1-yl]-(oxan-4-yl)methanone
CID 138386426

Frequently Asked Questions

What is the IUPAC name of 4-(oxane-4-carbonyl)-1,4-diazepane-1-carboxylic acid?
The IUPAC name of 4-(oxane-4-carbonyl)-1,4-diazepane-1-carboxylic acid (CID 67493390) is 4-(oxane-4-carbonyl)-1,4-diazepane-1-carboxylic acid.
What is the SMILES notation for 4-(oxane-4-carbonyl)-1,4-diazepane-1-carboxylic acid?
The canonical SMILES for 4-(oxane-4-carbonyl)-1,4-diazepane-1-carboxylic acid is O=C(O)N1CCCN(C(=O)C2CCOCC2)CC1.
What is the InChIKey of 4-(oxane-4-carbonyl)-1,4-diazepane-1-carboxylic acid?
The InChIKey is AKNCSMYWYDNWEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O4/c15-11(10-2-8-18-9-3-10)13-4-1-5-14(7-6-13)12(16)17/h10H,1-9H2,(H,16,17).
What are the key properties of 4-(oxane-4-carbonyl)-1,4-diazepane-1-carboxylic acid?
4-(oxane-4-carbonyl)-1,4-diazepane-1-carboxylic acid has a molecular weight of 256.30 g/mol, XLogP of 0.63, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(oxane-4-carbonyl)-1,4-diazepane-1-carboxylic acid is sourced from PubChem (CID 67493390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).