(2-oxoazepan-1-yl) 6-aminohexanoate

C12H22N2O3 — CID 70187380

IUPAC(2-oxoazepan-1-yl) 6-aminohexanoate
SMILESNCCCCCC(=O)ON1CCCCCC1=O
InChIInChI=1S/C12H22N2O3/c13-9-5-1-4-8-12(16)17-14-10-6-2-3-7-11(14)15/h1-10,13H2
InChIKeyVROTXRAOZJEECV-UHFFFAOYSA-N
MW242.32 g/mol
LogP1.37
Rot. Bonds6

About (2-oxoazepan-1-yl) 6-aminohexanoate

(2-oxoazepan-1-yl) 6-aminohexanoate (PubChem CID 70187380) has the molecular formula C12H22N2O3 and a molecular weight of 242.32 g/mol. Its IUPAC name is (2-oxoazepan-1-yl) 6-aminohexanoate.

Molecular Properties

Compound Name(2-oxoazepan-1-yl) 6-aminohexanoate
PubChem CID70187380
Molecular FormulaC12H22N2O3
Molecular Weight242.32 g/mol
Exact Mass242.16
IUPAC Name(2-oxoazepan-1-yl) 6-aminohexanoate
SMILESNCCCCCC(=O)ON1CCCCCC1=O
InChIInChI=1S/C12H22N2O3/c13-9-5-1-4-8-12(16)17-14-10-6-2-3-7-11(14)15/h1-10,13H2
InChIKeyVROTXRAOZJEECV-UHFFFAOYSA-N
XLogP1.37
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.32
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-oxoazepan-1-yl) 6-aminohexanoate?
The IUPAC name of (2-oxoazepan-1-yl) 6-aminohexanoate (CID 70187380) is (2-oxoazepan-1-yl) 6-aminohexanoate.
What is the SMILES notation for (2-oxoazepan-1-yl) 6-aminohexanoate?
The canonical SMILES for (2-oxoazepan-1-yl) 6-aminohexanoate is NCCCCCC(=O)ON1CCCCCC1=O.
What is the InChIKey of (2-oxoazepan-1-yl) 6-aminohexanoate?
The InChIKey is VROTXRAOZJEECV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O3/c13-9-5-1-4-8-12(16)17-14-10-6-2-3-7-11(14)15/h1-10,13H2.
What are the key properties of (2-oxoazepan-1-yl) 6-aminohexanoate?
(2-oxoazepan-1-yl) 6-aminohexanoate has a molecular weight of 242.32 g/mol, XLogP of 1.37, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxoazepan-1-yl) 6-aminohexanoate is sourced from PubChem (CID 70187380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).