3,5-diethyl-2,3,5-trimethyl-7-oxo-1,4-diazepane-1-carboxylic acid

C13H24N2O3 — CID 69013017

IUPAC3,5-diethyl-2,3,5-trimethyl-7-oxo-1,4-diazepane-1-carboxylic acid
SMILESCCC1(C)CC(=O)N(C(=O)O)C(C)C(C)(CC)N1
InChIInChI=1S/C13H24N2O3/c1-6-12(4)8-10(16)15(11(17)18)9(3)13(5,7-2)14-12/h9,14H,6-8H2,1-5H3,(H,17,18)
InChIKeyMPPXWMDPLNSLRN-UHFFFAOYSA-N
MW256.35 g/mol
LogP2.21
Rot. Bonds2

About 3,5-diethyl-2,3,5-trimethyl-7-oxo-1,4-diazepane-1-carboxylic acid

3,5-diethyl-2,3,5-trimethyl-7-oxo-1,4-diazepane-1-carboxylic acid (PubChem CID 69013017) has the molecular formula C13H24N2O3 and a molecular weight of 256.35 g/mol. Its IUPAC name is 3,5-diethyl-2,3,5-trimethyl-7-oxo-1,4-diazepane-1-carboxylic acid.

Molecular Properties

Compound Name3,5-diethyl-2,3,5-trimethyl-7-oxo-1,4-diazepane-1-carboxylic acid
PubChem CID69013017
Molecular FormulaC13H24N2O3
Molecular Weight256.35 g/mol
Exact Mass256.18
IUPAC Name3,5-diethyl-2,3,5-trimethyl-7-oxo-1,4-diazepane-1-carboxylic acid
SMILESCCC1(C)CC(=O)N(C(=O)O)C(C)C(C)(CC)N1
InChIInChI=1S/C13H24N2O3/c1-6-12(4)8-10(16)15(11(17)18)9(3)13(5,7-2)14-12/h9,14H,6-8H2,1-5H3,(H,17,18)
InChIKeyMPPXWMDPLNSLRN-UHFFFAOYSA-N
XLogP2.21
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.35
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,5-diethyl-2,3,5-trimethyl-7-oxo-1,4-diazepane-1-carboxylic acid?
The IUPAC name of 3,5-diethyl-2,3,5-trimethyl-7-oxo-1,4-diazepane-1-carboxylic acid (CID 69013017) is 3,5-diethyl-2,3,5-trimethyl-7-oxo-1,4-diazepane-1-carboxylic acid.
What is the SMILES notation for 3,5-diethyl-2,3,5-trimethyl-7-oxo-1,4-diazepane-1-carboxylic acid?
The canonical SMILES for 3,5-diethyl-2,3,5-trimethyl-7-oxo-1,4-diazepane-1-carboxylic acid is CCC1(C)CC(=O)N(C(=O)O)C(C)C(C)(CC)N1.
What is the InChIKey of 3,5-diethyl-2,3,5-trimethyl-7-oxo-1,4-diazepane-1-carboxylic acid?
The InChIKey is MPPXWMDPLNSLRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O3/c1-6-12(4)8-10(16)15(11(17)18)9(3)13(5,7-2)14-12/h9,14H,6-8H2,1-5H3,(H,17,18).
What are the key properties of 3,5-diethyl-2,3,5-trimethyl-7-oxo-1,4-diazepane-1-carboxylic acid?
3,5-diethyl-2,3,5-trimethyl-7-oxo-1,4-diazepane-1-carboxylic acid has a molecular weight of 256.35 g/mol, XLogP of 2.21, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-diethyl-2,3,5-trimethyl-7-oxo-1,4-diazepane-1-carboxylic acid is sourced from PubChem (CID 69013017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).