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

C10H18N2O3 — CID 83040888

IUPAC2-(3-oxo-1,4-diazepan-1-yl)pentanoic acid
SMILESCCCC(C(=O)O)N1CCCNC(=O)C1
InChIInChI=1S/C10H18N2O3/c1-2-4-8(10(14)15)12-6-3-5-11-9(13)7-12/h8H,2-7H2,1H3,(H,11,13)(H,14,15)
InChIKeyVSKJLXFKFVLWGD-UHFFFAOYSA-N
MW214.26 g/mol
LogP0.06
Rot. Bonds4

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

2-(3-oxo-1,4-diazepan-1-yl)pentanoic acid (PubChem CID 83040888) has the molecular formula C10H18N2O3 and a molecular weight of 214.26 g/mol. Its IUPAC name is 2-(3-oxo-1,4-diazepan-1-yl)pentanoic acid.

Molecular Properties

Compound Name2-(3-oxo-1,4-diazepan-1-yl)pentanoic acid
PubChem CID83040888
Molecular FormulaC10H18N2O3
Molecular Weight214.26 g/mol
Exact Mass214.13
IUPAC Name2-(3-oxo-1,4-diazepan-1-yl)pentanoic acid
SMILESCCCC(C(=O)O)N1CCCNC(=O)C1
InChIInChI=1S/C10H18N2O3/c1-2-4-8(10(14)15)12-6-3-5-11-9(13)7-12/h8H,2-7H2,1H3,(H,11,13)(H,14,15)
InChIKeyVSKJLXFKFVLWGD-UHFFFAOYSA-N
XLogP0.06
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.26
LogP ≤ 50.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(3-oxo-1,4-diazepan-1-yl)pentanoic acid?
The IUPAC name of 2-(3-oxo-1,4-diazepan-1-yl)pentanoic acid (CID 83040888) is 2-(3-oxo-1,4-diazepan-1-yl)pentanoic acid.
What is the SMILES notation for 2-(3-oxo-1,4-diazepan-1-yl)pentanoic acid?
The canonical SMILES for 2-(3-oxo-1,4-diazepan-1-yl)pentanoic acid is CCCC(C(=O)O)N1CCCNC(=O)C1.
What is the InChIKey of 2-(3-oxo-1,4-diazepan-1-yl)pentanoic acid?
The InChIKey is VSKJLXFKFVLWGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2O3/c1-2-4-8(10(14)15)12-6-3-5-11-9(13)7-12/h8H,2-7H2,1H3,(H,11,13)(H,14,15).
What are the key properties of 2-(3-oxo-1,4-diazepan-1-yl)pentanoic acid?
2-(3-oxo-1,4-diazepan-1-yl)pentanoic acid has a molecular weight of 214.26 g/mol, XLogP of 0.06, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-oxo-1,4-diazepan-1-yl)pentanoic acid is sourced from PubChem (CID 83040888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).