ethyl 2-(2,7-dioxoazepan-1-yl)-2-fluoroacetate

C10H14FNO4 — CID 81296580

IUPACethyl 2-(2,7-dioxoazepan-1-yl)-2-fluoroacetate
SMILESCCOC(=O)C(F)N1C(=O)CCCCC1=O
InChIInChI=1S/C10H14FNO4/c1-2-16-10(15)9(11)12-7(13)5-3-4-6-8(12)14/h9H,2-6H2,1H3
InChIKeyNNAROHXBTWOIEW-UHFFFAOYSA-N
MW231.22 g/mol
LogP0.77
Rot. Bonds3

About ethyl 2-(2,7-dioxoazepan-1-yl)-2-fluoroacetate

ethyl 2-(2,7-dioxoazepan-1-yl)-2-fluoroacetate (PubChem CID 81296580) has the molecular formula C10H14FNO4 and a molecular weight of 231.22 g/mol. Its IUPAC name is ethyl 2-(2,7-dioxoazepan-1-yl)-2-fluoroacetate.

Molecular Properties

Compound Nameethyl 2-(2,7-dioxoazepan-1-yl)-2-fluoroacetate
PubChem CID81296580
Molecular FormulaC10H14FNO4
Molecular Weight231.22 g/mol
Exact Mass231.09
IUPAC Nameethyl 2-(2,7-dioxoazepan-1-yl)-2-fluoroacetate
SMILESCCOC(=O)C(F)N1C(=O)CCCCC1=O
InChIInChI=1S/C10H14FNO4/c1-2-16-10(15)9(11)12-7(13)5-3-4-6-8(12)14/h9H,2-6H2,1H3
InChIKeyNNAROHXBTWOIEW-UHFFFAOYSA-N
XLogP0.77
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.22
LogP ≤ 50.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2,7-dioxoazepan-1-yl)-2-fluoroacetate?
The IUPAC name of ethyl 2-(2,7-dioxoazepan-1-yl)-2-fluoroacetate (CID 81296580) is ethyl 2-(2,7-dioxoazepan-1-yl)-2-fluoroacetate.
What is the SMILES notation for ethyl 2-(2,7-dioxoazepan-1-yl)-2-fluoroacetate?
The canonical SMILES for ethyl 2-(2,7-dioxoazepan-1-yl)-2-fluoroacetate is CCOC(=O)C(F)N1C(=O)CCCCC1=O.
What is the InChIKey of ethyl 2-(2,7-dioxoazepan-1-yl)-2-fluoroacetate?
The InChIKey is NNAROHXBTWOIEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14FNO4/c1-2-16-10(15)9(11)12-7(13)5-3-4-6-8(12)14/h9H,2-6H2,1H3.
What are the key properties of ethyl 2-(2,7-dioxoazepan-1-yl)-2-fluoroacetate?
ethyl 2-(2,7-dioxoazepan-1-yl)-2-fluoroacetate has a molecular weight of 231.22 g/mol, XLogP of 0.77, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2,7-dioxoazepan-1-yl)-2-fluoroacetate is sourced from PubChem (CID 81296580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).