azepan-2-one;2-oxopyrrolidine-1-carboxylic acid

C11H18N2O4 — CID 175269631

IUPACazepan-2-one;2-oxopyrrolidine-1-carboxylic acid
SMILESO=C(O)N1CCCC1=O.O=C1CCCCCN1
InChIInChI=1S/C6H11NO.C5H7NO3/c8-6-4-2-1-3-5-7-6;7-4-2-1-3-6(4)5(8)9/h1-5H2,(H,7,8);1-3H2,(H,8,9)
InChIKeyUAPYCNRGPACTPI-UHFFFAOYSA-N
MW242.27 g/mol
LogP0.96
Rot. Bonds

About azepan-2-one;2-oxopyrrolidine-1-carboxylic acid

azepan-2-one;2-oxopyrrolidine-1-carboxylic acid (PubChem CID 175269631) has the molecular formula C11H18N2O4 and a molecular weight of 242.27 g/mol. Its IUPAC name is azepan-2-one;2-oxopyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Nameazepan-2-one;2-oxopyrrolidine-1-carboxylic acid
PubChem CID175269631
Molecular FormulaC11H18N2O4
Molecular Weight242.27 g/mol
Exact Mass242.13
IUPAC Nameazepan-2-one;2-oxopyrrolidine-1-carboxylic acid
SMILESO=C(O)N1CCCC1=O.O=C1CCCCCN1
InChIInChI=1S/C6H11NO.C5H7NO3/c8-6-4-2-1-3-5-7-6;7-4-2-1-3-6(4)5(8)9/h1-5H2,(H,7,8);1-3H2,(H,8,9)
InChIKeyUAPYCNRGPACTPI-UHFFFAOYSA-N
XLogP0.96
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.27
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of azepan-2-one;2-oxopyrrolidine-1-carboxylic acid?
The IUPAC name of azepan-2-one;2-oxopyrrolidine-1-carboxylic acid (CID 175269631) is azepan-2-one;2-oxopyrrolidine-1-carboxylic acid.
What is the SMILES notation for azepan-2-one;2-oxopyrrolidine-1-carboxylic acid?
The canonical SMILES for azepan-2-one;2-oxopyrrolidine-1-carboxylic acid is O=C(O)N1CCCC1=O.O=C1CCCCCN1.
What is the InChIKey of azepan-2-one;2-oxopyrrolidine-1-carboxylic acid?
The InChIKey is UAPYCNRGPACTPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11NO.C5H7NO3/c8-6-4-2-1-3-5-7-6;7-4-2-1-3-6(4)5(8)9/h1-5H2,(H,7,8);1-3H2,(H,8,9).
What are the key properties of azepan-2-one;2-oxopyrrolidine-1-carboxylic acid?
azepan-2-one;2-oxopyrrolidine-1-carboxylic acid has a molecular weight of 242.27 g/mol, XLogP of 0.96, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for azepan-2-one;2-oxopyrrolidine-1-carboxylic acid is sourced from PubChem (CID 175269631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).