tert-butyl 2-[3-[(2,7-dioxoazepan-3-yl)carbamoyl]-2-fluorophenoxy]acetate

C19H23FN2O6 — CID 171843869

IUPACtert-butyl 2-[3-[(2,7-dioxoazepan-3-yl)carbamoyl]-2-fluorophenoxy]acetate
SMILESCC(C)(C)OC(=O)COc1cccc(C(=O)NC2CCCC(=O)NC2=O)c1F
InChIInChI=1S/C19H23FN2O6/c1-19(2,3)28-15(24)10-27-13-8-4-6-11(16(13)20)17(25)21-12-7-5-9-14(23)22-18(12)26/h4,6,8,12H,5,7,9-10H2,1-3H3,(H,21,25)(H,22,23,26)
InChIKeyQFZGPABYHSLHGB-UHFFFAOYSA-N
MW394.40 g/mol
LogP1.47
Rot. Bonds5

About tert-butyl 2-[3-[(2,7-dioxoazepan-3-yl)carbamoyl]-2-fluorophenoxy]acetate

tert-butyl 2-[3-[(2,7-dioxoazepan-3-yl)carbamoyl]-2-fluorophenoxy]acetate (PubChem CID 171843869) has the molecular formula C19H23FN2O6 and a molecular weight of 394.40 g/mol. Its IUPAC name is tert-butyl 2-[3-[(2,7-dioxoazepan-3-yl)carbamoyl]-2-fluorophenoxy]acetate.

Molecular Properties

Compound Nametert-butyl 2-[3-[(2,7-dioxoazepan-3-yl)carbamoyl]-2-fluorophenoxy]acetate
PubChem CID171843869
Molecular FormulaC19H23FN2O6
Molecular Weight394.40 g/mol
Exact Mass394.15
IUPAC Nametert-butyl 2-[3-[(2,7-dioxoazepan-3-yl)carbamoyl]-2-fluorophenoxy]acetate
SMILESCC(C)(C)OC(=O)COc1cccc(C(=O)NC2CCCC(=O)NC2=O)c1F
InChIInChI=1S/C19H23FN2O6/c1-19(2,3)28-15(24)10-27-13-8-4-6-11(16(13)20)17(25)21-12-7-5-9-14(23)22-18(12)26/h4,6,8,12H,5,7,9-10H2,1-3H3,(H,21,25)(H,22,23,26)
InChIKeyQFZGPABYHSLHGB-UHFFFAOYSA-N
XLogP1.47
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.40
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[3-[(2,7-dioxoazepan-3-yl)carbamoyl]-2-fluorophenoxy]acetate?
The IUPAC name of tert-butyl 2-[3-[(2,7-dioxoazepan-3-yl)carbamoyl]-2-fluorophenoxy]acetate (CID 171843869) is tert-butyl 2-[3-[(2,7-dioxoazepan-3-yl)carbamoyl]-2-fluorophenoxy]acetate.
What is the SMILES notation for tert-butyl 2-[3-[(2,7-dioxoazepan-3-yl)carbamoyl]-2-fluorophenoxy]acetate?
The canonical SMILES for tert-butyl 2-[3-[(2,7-dioxoazepan-3-yl)carbamoyl]-2-fluorophenoxy]acetate is CC(C)(C)OC(=O)COc1cccc(C(=O)NC2CCCC(=O)NC2=O)c1F.
What is the InChIKey of tert-butyl 2-[3-[(2,7-dioxoazepan-3-yl)carbamoyl]-2-fluorophenoxy]acetate?
The InChIKey is QFZGPABYHSLHGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23FN2O6/c1-19(2,3)28-15(24)10-27-13-8-4-6-11(16(13)20)17(25)21-12-7-5-9-14(23)22-18(12)26/h4,6,8,12H,5,7,9-10H2,1-3H3,(H,21,25)(H,22,23,26).
What are the key properties of tert-butyl 2-[3-[(2,7-dioxoazepan-3-yl)carbamoyl]-2-fluorophenoxy]acetate?
tert-butyl 2-[3-[(2,7-dioxoazepan-3-yl)carbamoyl]-2-fluorophenoxy]acetate has a molecular weight of 394.40 g/mol, XLogP of 1.47, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[3-[(2,7-dioxoazepan-3-yl)carbamoyl]-2-fluorophenoxy]acetate is sourced from PubChem (CID 171843869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).