ethyl 2-(azepane-1-carbonyl)-3,3-dimethylbutanoate

C15H27NO3 — CID 116537599

IUPACethyl 2-(azepane-1-carbonyl)-3,3-dimethylbutanoate
SMILESCCOC(=O)C(C(=O)N1CCCCCC1)C(C)(C)C
InChIInChI=1S/C15H27NO3/c1-5-19-14(18)12(15(2,3)4)13(17)16-10-8-6-7-9-11-16/h12H,5-11H2,1-4H3
InChIKeyKSFLMMVORXOJSO-UHFFFAOYSA-N
MW269.38 g/mol
LogP2.61
Rot. Bonds3

About ethyl 2-(azepane-1-carbonyl)-3,3-dimethylbutanoate

ethyl 2-(azepane-1-carbonyl)-3,3-dimethylbutanoate (PubChem CID 116537599) has the molecular formula C15H27NO3 and a molecular weight of 269.38 g/mol. Its IUPAC name is ethyl 2-(azepane-1-carbonyl)-3,3-dimethylbutanoate.

Molecular Properties

Compound Nameethyl 2-(azepane-1-carbonyl)-3,3-dimethylbutanoate
PubChem CID116537599
Molecular FormulaC15H27NO3
Molecular Weight269.38 g/mol
Exact Mass269.20
IUPAC Nameethyl 2-(azepane-1-carbonyl)-3,3-dimethylbutanoate
SMILESCCOC(=O)C(C(=O)N1CCCCCC1)C(C)(C)C
InChIInChI=1S/C15H27NO3/c1-5-19-14(18)12(15(2,3)4)13(17)16-10-8-6-7-9-11-16/h12H,5-11H2,1-4H3
InChIKeyKSFLMMVORXOJSO-UHFFFAOYSA-N
XLogP2.61
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.38
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(azepane-1-carbonyl)-3,3-dimethylbutanoate?
The IUPAC name of ethyl 2-(azepane-1-carbonyl)-3,3-dimethylbutanoate (CID 116537599) is ethyl 2-(azepane-1-carbonyl)-3,3-dimethylbutanoate.
What is the SMILES notation for ethyl 2-(azepane-1-carbonyl)-3,3-dimethylbutanoate?
The canonical SMILES for ethyl 2-(azepane-1-carbonyl)-3,3-dimethylbutanoate is CCOC(=O)C(C(=O)N1CCCCCC1)C(C)(C)C.
What is the InChIKey of ethyl 2-(azepane-1-carbonyl)-3,3-dimethylbutanoate?
The InChIKey is KSFLMMVORXOJSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27NO3/c1-5-19-14(18)12(15(2,3)4)13(17)16-10-8-6-7-9-11-16/h12H,5-11H2,1-4H3.
What are the key properties of ethyl 2-(azepane-1-carbonyl)-3,3-dimethylbutanoate?
ethyl 2-(azepane-1-carbonyl)-3,3-dimethylbutanoate has a molecular weight of 269.38 g/mol, XLogP of 2.61, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(azepane-1-carbonyl)-3,3-dimethylbutanoate is sourced from PubChem (CID 116537599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).