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

C11H19N3O4 — CID 67493956

IUPAC4-(morpholine-4-carbonyl)-1,4-diazepane-1-carboxylic acid
SMILESO=C(O)N1CCCN(C(=O)N2CCOCC2)CC1
InChIInChI=1S/C11H19N3O4/c15-10(13-6-8-18-9-7-13)12-2-1-3-14(5-4-12)11(16)17/h1-9H2,(H,16,17)
InChIKeyPVFVKPVKTCCIAT-UHFFFAOYSA-N
MW257.29 g/mol
LogP0.12
Rot. Bonds

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

4-(morpholine-4-carbonyl)-1,4-diazepane-1-carboxylic acid (PubChem CID 67493956) has the molecular formula C11H19N3O4 and a molecular weight of 257.29 g/mol. Its IUPAC name is 4-(morpholine-4-carbonyl)-1,4-diazepane-1-carboxylic acid.

Molecular Properties

Compound Name4-(morpholine-4-carbonyl)-1,4-diazepane-1-carboxylic acid
PubChem CID67493956
Molecular FormulaC11H19N3O4
Molecular Weight257.29 g/mol
Exact Mass257.14
IUPAC Name4-(morpholine-4-carbonyl)-1,4-diazepane-1-carboxylic acid
SMILESO=C(O)N1CCCN(C(=O)N2CCOCC2)CC1
InChIInChI=1S/C11H19N3O4/c15-10(13-6-8-18-9-7-13)12-2-1-3-14(5-4-12)11(16)17/h1-9H2,(H,16,17)
InChIKeyPVFVKPVKTCCIAT-UHFFFAOYSA-N
XLogP0.12
TPSA73.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.29
LogP ≤ 50.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(morpholine-4-carbonyl)-1,4-diazepane-1-carboxylic acid?
The IUPAC name of 4-(morpholine-4-carbonyl)-1,4-diazepane-1-carboxylic acid (CID 67493956) is 4-(morpholine-4-carbonyl)-1,4-diazepane-1-carboxylic acid.
What is the SMILES notation for 4-(morpholine-4-carbonyl)-1,4-diazepane-1-carboxylic acid?
The canonical SMILES for 4-(morpholine-4-carbonyl)-1,4-diazepane-1-carboxylic acid is O=C(O)N1CCCN(C(=O)N2CCOCC2)CC1.
What is the InChIKey of 4-(morpholine-4-carbonyl)-1,4-diazepane-1-carboxylic acid?
The InChIKey is PVFVKPVKTCCIAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3O4/c15-10(13-6-8-18-9-7-13)12-2-1-3-14(5-4-12)11(16)17/h1-9H2,(H,16,17).
What are the key properties of 4-(morpholine-4-carbonyl)-1,4-diazepane-1-carboxylic acid?
4-(morpholine-4-carbonyl)-1,4-diazepane-1-carboxylic acid has a molecular weight of 257.29 g/mol, XLogP of 0.12, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(morpholine-4-carbonyl)-1,4-diazepane-1-carboxylic acid is sourced from PubChem (CID 67493956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).