amino 5-(7-oxoazepan-2-yl)pentanoate

C11H20N2O3 — CID 54082165

IUPACamino 5-(7-oxoazepan-2-yl)pentanoate
SMILESNOC(=O)CCCCC1CCCCC(=O)N1
InChIInChI=1S/C11H20N2O3/c12-16-11(15)8-4-2-6-9-5-1-3-7-10(14)13-9/h9H,1-8,12H2,(H,13,14)
InChIKeyMNWPMQMNELKMFQ-UHFFFAOYSA-N
MW228.29 g/mol
LogP1.02
Rot. Bonds5

About amino 5-(7-oxoazepan-2-yl)pentanoate

amino 5-(7-oxoazepan-2-yl)pentanoate (PubChem CID 54082165) has the molecular formula C11H20N2O3 and a molecular weight of 228.29 g/mol. Its IUPAC name is amino 5-(7-oxoazepan-2-yl)pentanoate.

Molecular Properties

Compound Nameamino 5-(7-oxoazepan-2-yl)pentanoate
PubChem CID54082165
Molecular FormulaC11H20N2O3
Molecular Weight228.29 g/mol
Exact Mass228.15
IUPAC Nameamino 5-(7-oxoazepan-2-yl)pentanoate
SMILESNOC(=O)CCCCC1CCCCC(=O)N1
InChIInChI=1S/C11H20N2O3/c12-16-11(15)8-4-2-6-9-5-1-3-7-10(14)13-9/h9H,1-8,12H2,(H,13,14)
InChIKeyMNWPMQMNELKMFQ-UHFFFAOYSA-N
XLogP1.02
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of amino 5-(7-oxoazepan-2-yl)pentanoate?
The IUPAC name of amino 5-(7-oxoazepan-2-yl)pentanoate (CID 54082165) is amino 5-(7-oxoazepan-2-yl)pentanoate.
What is the SMILES notation for amino 5-(7-oxoazepan-2-yl)pentanoate?
The canonical SMILES for amino 5-(7-oxoazepan-2-yl)pentanoate is NOC(=O)CCCCC1CCCCC(=O)N1.
What is the InChIKey of amino 5-(7-oxoazepan-2-yl)pentanoate?
The InChIKey is MNWPMQMNELKMFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O3/c12-16-11(15)8-4-2-6-9-5-1-3-7-10(14)13-9/h9H,1-8,12H2,(H,13,14).
What are the key properties of amino 5-(7-oxoazepan-2-yl)pentanoate?
amino 5-(7-oxoazepan-2-yl)pentanoate has a molecular weight of 228.29 g/mol, XLogP of 1.02, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for amino 5-(7-oxoazepan-2-yl)pentanoate is sourced from PubChem (CID 54082165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).