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

C13H24N2O3 — CID 166671265

IUPAC(2-oxoazepan-1-yl)methyl 6-aminohexanoate
SMILESNCCCCCC(=O)OCN1CCCCCC1=O
InChIInChI=1S/C13H24N2O3/c14-9-5-1-4-8-13(17)18-11-15-10-6-2-3-7-12(15)16/h1-11,14H2
InChIKeyUCLJLJGGRLMKHO-UHFFFAOYSA-N
MW256.35 g/mol
LogP1.41
Rot. Bonds7

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

(2-oxoazepan-1-yl)methyl 6-aminohexanoate (PubChem CID 166671265) has the molecular formula C13H24N2O3 and a molecular weight of 256.35 g/mol. Its IUPAC name is (2-oxoazepan-1-yl)methyl 6-aminohexanoate.

Molecular Properties

Compound Name(2-oxoazepan-1-yl)methyl 6-aminohexanoate
PubChem CID166671265
Molecular FormulaC13H24N2O3
Molecular Weight256.35 g/mol
Exact Mass256.18
IUPAC Name(2-oxoazepan-1-yl)methyl 6-aminohexanoate
SMILESNCCCCCC(=O)OCN1CCCCCC1=O
InChIInChI=1S/C13H24N2O3/c14-9-5-1-4-8-13(17)18-11-15-10-6-2-3-7-12(15)16/h1-11,14H2
InChIKeyUCLJLJGGRLMKHO-UHFFFAOYSA-N
XLogP1.41
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.35
LogP ≤ 51.41
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)methyl 6-aminohexanoate?
The IUPAC name of (2-oxoazepan-1-yl)methyl 6-aminohexanoate (CID 166671265) is (2-oxoazepan-1-yl)methyl 6-aminohexanoate.
What is the SMILES notation for (2-oxoazepan-1-yl)methyl 6-aminohexanoate?
The canonical SMILES for (2-oxoazepan-1-yl)methyl 6-aminohexanoate is NCCCCCC(=O)OCN1CCCCCC1=O.
What is the InChIKey of (2-oxoazepan-1-yl)methyl 6-aminohexanoate?
The InChIKey is UCLJLJGGRLMKHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O3/c14-9-5-1-4-8-13(17)18-11-15-10-6-2-3-7-12(15)16/h1-11,14H2.
What are the key properties of (2-oxoazepan-1-yl)methyl 6-aminohexanoate?
(2-oxoazepan-1-yl)methyl 6-aminohexanoate has a molecular weight of 256.35 g/mol, XLogP of 1.41, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxoazepan-1-yl)methyl 6-aminohexanoate is sourced from PubChem (CID 166671265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).