2-(5-tert-butyl-2-oxoazepan-1-yl)-2-fluoroacetic acid

C12H20FNO3 — CID 81297174

IUPAC2-(5-tert-butyl-2-oxoazepan-1-yl)-2-fluoroacetic acid
SMILESCC(C)(C)C1CCC(=O)N(C(F)C(=O)O)CC1
InChIInChI=1S/C12H20FNO3/c1-12(2,3)8-4-5-9(15)14(7-6-8)10(13)11(16)17/h8,10H,4-7H2,1-3H3,(H,16,17)
InChIKeyVSOWNHWPWWHHHU-UHFFFAOYSA-N
MW245.29 g/mol
LogP2.04
Rot. Bonds2

About 2-(5-tert-butyl-2-oxoazepan-1-yl)-2-fluoroacetic acid

2-(5-tert-butyl-2-oxoazepan-1-yl)-2-fluoroacetic acid (PubChem CID 81297174) has the molecular formula C12H20FNO3 and a molecular weight of 245.29 g/mol. Its IUPAC name is 2-(5-tert-butyl-2-oxoazepan-1-yl)-2-fluoroacetic acid.

Molecular Properties

Compound Name2-(5-tert-butyl-2-oxoazepan-1-yl)-2-fluoroacetic acid
PubChem CID81297174
Molecular FormulaC12H20FNO3
Molecular Weight245.29 g/mol
Exact Mass245.14
IUPAC Name2-(5-tert-butyl-2-oxoazepan-1-yl)-2-fluoroacetic acid
SMILESCC(C)(C)C1CCC(=O)N(C(F)C(=O)O)CC1
InChIInChI=1S/C12H20FNO3/c1-12(2,3)8-4-5-9(15)14(7-6-8)10(13)11(16)17/h8,10H,4-7H2,1-3H3,(H,16,17)
InChIKeyVSOWNHWPWWHHHU-UHFFFAOYSA-N
XLogP2.04
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.29
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(5-tert-butyl-2-oxoazepan-1-yl)-2-fluoroacetic acid?
The IUPAC name of 2-(5-tert-butyl-2-oxoazepan-1-yl)-2-fluoroacetic acid (CID 81297174) is 2-(5-tert-butyl-2-oxoazepan-1-yl)-2-fluoroacetic acid.
What is the SMILES notation for 2-(5-tert-butyl-2-oxoazepan-1-yl)-2-fluoroacetic acid?
The canonical SMILES for 2-(5-tert-butyl-2-oxoazepan-1-yl)-2-fluoroacetic acid is CC(C)(C)C1CCC(=O)N(C(F)C(=O)O)CC1.
What is the InChIKey of 2-(5-tert-butyl-2-oxoazepan-1-yl)-2-fluoroacetic acid?
The InChIKey is VSOWNHWPWWHHHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20FNO3/c1-12(2,3)8-4-5-9(15)14(7-6-8)10(13)11(16)17/h8,10H,4-7H2,1-3H3,(H,16,17).
What are the key properties of 2-(5-tert-butyl-2-oxoazepan-1-yl)-2-fluoroacetic acid?
2-(5-tert-butyl-2-oxoazepan-1-yl)-2-fluoroacetic acid has a molecular weight of 245.29 g/mol, XLogP of 2.04, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-tert-butyl-2-oxoazepan-1-yl)-2-fluoroacetic acid is sourced from PubChem (CID 81297174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).