4-[[(5-oxo-1,4-diazepane-1-carbonyl)amino]methyl]cyclohexane-1-carboxylic acid

C14H23N3O4 — CID 79529308

IUPAC4-[[(5-oxo-1,4-diazepane-1-carbonyl)amino]methyl]cyclohexane-1-carboxylic acid
SMILESO=C1CCN(C(=O)NCC2CCC(C(=O)O)CC2)CCN1
InChIInChI=1S/C14H23N3O4/c18-12-5-7-17(8-6-15-12)14(21)16-9-10-1-3-11(4-2-10)13(19)20/h10-11H,1-9H2,(H,15,18)(H,16,21)(H,19,20)
InChIKeyYAXFWJADHAHWFD-UHFFFAOYSA-N
MW297.36 g/mol
LogP0.41
Rot. Bonds3

About 4-[[(5-oxo-1,4-diazepane-1-carbonyl)amino]methyl]cyclohexane-1-carboxylic acid

4-[[(5-oxo-1,4-diazepane-1-carbonyl)amino]methyl]cyclohexane-1-carboxylic acid (PubChem CID 79529308) has the molecular formula C14H23N3O4 and a molecular weight of 297.36 g/mol. Its IUPAC name is 4-[[(5-oxo-1,4-diazepane-1-carbonyl)amino]methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[(5-oxo-1,4-diazepane-1-carbonyl)amino]methyl]cyclohexane-1-carboxylic acid
PubChem CID79529308
Molecular FormulaC14H23N3O4
Molecular Weight297.36 g/mol
Exact Mass297.17
IUPAC Name4-[[(5-oxo-1,4-diazepane-1-carbonyl)amino]methyl]cyclohexane-1-carboxylic acid
SMILESO=C1CCN(C(=O)NCC2CCC(C(=O)O)CC2)CCN1
InChIInChI=1S/C14H23N3O4/c18-12-5-7-17(8-6-15-12)14(21)16-9-10-1-3-11(4-2-10)13(19)20/h10-11H,1-9H2,(H,15,18)(H,16,21)(H,19,20)
InChIKeyYAXFWJADHAHWFD-UHFFFAOYSA-N
XLogP0.41
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.36
LogP ≤ 50.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[[(5-oxo-1,4-diazepane-1-carbonyl)amino]methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[(5-oxo-1,4-diazepane-1-carbonyl)amino]methyl]cyclohexane-1-carboxylic acid (CID 79529308) is 4-[[(5-oxo-1,4-diazepane-1-carbonyl)amino]methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[(5-oxo-1,4-diazepane-1-carbonyl)amino]methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[(5-oxo-1,4-diazepane-1-carbonyl)amino]methyl]cyclohexane-1-carboxylic acid is O=C1CCN(C(=O)NCC2CCC(C(=O)O)CC2)CCN1.
What is the InChIKey of 4-[[(5-oxo-1,4-diazepane-1-carbonyl)amino]methyl]cyclohexane-1-carboxylic acid?
The InChIKey is YAXFWJADHAHWFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O4/c18-12-5-7-17(8-6-15-12)14(21)16-9-10-1-3-11(4-2-10)13(19)20/h10-11H,1-9H2,(H,15,18)(H,16,21)(H,19,20).
What are the key properties of 4-[[(5-oxo-1,4-diazepane-1-carbonyl)amino]methyl]cyclohexane-1-carboxylic acid?
4-[[(5-oxo-1,4-diazepane-1-carbonyl)amino]methyl]cyclohexane-1-carboxylic acid has a molecular weight of 297.36 g/mol, XLogP of 0.41, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(5-oxo-1,4-diazepane-1-carbonyl)amino]methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 79529308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).