2-(4-methyl-3-oxo-1,4-diazepan-1-yl)butanoic acid

C10H18N2O3 — CID 102889475

IUPAC2-(4-methyl-3-oxo-1,4-diazepan-1-yl)butanoic acid
SMILESCCC(C(=O)O)N1CCCN(C)C(=O)C1
InChIInChI=1S/C10H18N2O3/c1-3-8(10(14)15)12-6-4-5-11(2)9(13)7-12/h8H,3-7H2,1-2H3,(H,14,15)
InChIKeyRSDXZWYFOYLYRO-UHFFFAOYSA-N
MW214.26 g/mol
LogP0.01
Rot. Bonds3

About 2-(4-methyl-3-oxo-1,4-diazepan-1-yl)butanoic acid

2-(4-methyl-3-oxo-1,4-diazepan-1-yl)butanoic acid (PubChem CID 102889475) has the molecular formula C10H18N2O3 and a molecular weight of 214.26 g/mol. Its IUPAC name is 2-(4-methyl-3-oxo-1,4-diazepan-1-yl)butanoic acid.

Molecular Properties

Compound Name2-(4-methyl-3-oxo-1,4-diazepan-1-yl)butanoic acid
PubChem CID102889475
Molecular FormulaC10H18N2O3
Molecular Weight214.26 g/mol
Exact Mass214.13
IUPAC Name2-(4-methyl-3-oxo-1,4-diazepan-1-yl)butanoic acid
SMILESCCC(C(=O)O)N1CCCN(C)C(=O)C1
InChIInChI=1S/C10H18N2O3/c1-3-8(10(14)15)12-6-4-5-11(2)9(13)7-12/h8H,3-7H2,1-2H3,(H,14,15)
InChIKeyRSDXZWYFOYLYRO-UHFFFAOYSA-N
XLogP0.01
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.26
LogP ≤ 50.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methyl-3-oxo-1,4-diazepan-1-yl)butanoic acid?
The IUPAC name of 2-(4-methyl-3-oxo-1,4-diazepan-1-yl)butanoic acid (CID 102889475) is 2-(4-methyl-3-oxo-1,4-diazepan-1-yl)butanoic acid.
What is the SMILES notation for 2-(4-methyl-3-oxo-1,4-diazepan-1-yl)butanoic acid?
The canonical SMILES for 2-(4-methyl-3-oxo-1,4-diazepan-1-yl)butanoic acid is CCC(C(=O)O)N1CCCN(C)C(=O)C1.
What is the InChIKey of 2-(4-methyl-3-oxo-1,4-diazepan-1-yl)butanoic acid?
The InChIKey is RSDXZWYFOYLYRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2O3/c1-3-8(10(14)15)12-6-4-5-11(2)9(13)7-12/h8H,3-7H2,1-2H3,(H,14,15).
What are the key properties of 2-(4-methyl-3-oxo-1,4-diazepan-1-yl)butanoic acid?
2-(4-methyl-3-oxo-1,4-diazepan-1-yl)butanoic acid has a molecular weight of 214.26 g/mol, XLogP of 0.01, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methyl-3-oxo-1,4-diazepan-1-yl)butanoic acid is sourced from PubChem (CID 102889475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).