tert-butyl 2-[(6-fluoro-1,3-dioxospiro[naphthalene-4,4'-oxane]-2-carbonyl)amino]acetate

C21H24FNO6 — CID 91475069

IUPACtert-butyl 2-[(6-fluoro-1,3-dioxospiro[naphthalene-4,4'-oxane]-2-carbonyl)amino]acetate
SMILESCC(C)(C)OC(=O)CNC(=O)C1C(=O)c2ccc(F)cc2C2(CCOCC2)C1=O
InChIInChI=1S/C21H24FNO6/c1-20(2,3)29-15(24)11-23-19(27)16-17(25)13-5-4-12(22)10-14(13)21(18(16)26)6-8-28-9-7-21/h4-5,10,16H,6-9,11H2,1-3H3,(H,23,27)
InChIKeyWWHZMQBCUGMIIJ-UHFFFAOYSA-N
MW405.42 g/mol
LogP1.71
Rot. Bonds3

About tert-butyl 2-[(6-fluoro-1,3-dioxospiro[naphthalene-4,4'-oxane]-2-carbonyl)amino]acetate

tert-butyl 2-[(6-fluoro-1,3-dioxospiro[naphthalene-4,4'-oxane]-2-carbonyl)amino]acetate (PubChem CID 91475069) has the molecular formula C21H24FNO6 and a molecular weight of 405.42 g/mol. Its IUPAC name is tert-butyl 2-[(6-fluoro-1,3-dioxospiro[naphthalene-4,4'-oxane]-2-carbonyl)amino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(6-fluoro-1,3-dioxospiro[naphthalene-4,4'-oxane]-2-carbonyl)amino]acetate
PubChem CID91475069
Molecular FormulaC21H24FNO6
Molecular Weight405.42 g/mol
Exact Mass405.16
IUPAC Nametert-butyl 2-[(6-fluoro-1,3-dioxospiro[naphthalene-4,4'-oxane]-2-carbonyl)amino]acetate
SMILESCC(C)(C)OC(=O)CNC(=O)C1C(=O)c2ccc(F)cc2C2(CCOCC2)C1=O
InChIInChI=1S/C21H24FNO6/c1-20(2,3)29-15(24)11-23-19(27)16-17(25)13-5-4-12(22)10-14(13)21(18(16)26)6-8-28-9-7-21/h4-5,10,16H,6-9,11H2,1-3H3,(H,23,27)
InChIKeyWWHZMQBCUGMIIJ-UHFFFAOYSA-N
XLogP1.71
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.42
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tert-butyl 2-[(6-fluoro-1,3-dioxospiro[naphthalene-4,4'-oxane]-2-carbonyl)amino]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 2-[(6-fluoro-4,4-dimethyl-1,3-dioxonaphthalene-2-carbonyl)amino]acetate
CID 91327592
tert-butyl 2-[[4,4-dimethyl-1,3-dioxo-6-(trifluoromethyl)naphthalene-2-carbonyl]amino]acetate
CID 91345671
tert-butyl 2-[(1'-benzyl-1,3-dioxospiro[naphthalene-4,4'-piperidine]-2-carbonyl)amino]acetate
CID 90785218
2-[(7-chloro-1,3-dioxospiro[naphthalene-4,4'-oxane]-2-carbonyl)amino]acetic acid
CID 90697285
tert-butyl 2-[(1'-benzyl-7-chloro-1,3-dioxospiro[naphthalene-4,4'-piperidine]-2-carbonyl)amino]acetate
CID 90691648
tert-butyl 2-[(7-bromo-4,4-dimethyl-1,3-dioxonaphthalene-2-carbonyl)amino]acetate
CID 91551882
tert-butyl 2-[[6-(3-methoxypropyl)-4,4-dimethyl-1,3-dioxonaphthalene-2-carbonyl]amino]acetate
CID 91529077
CID 90998076
CID 90998076
tert-butyl 2-(2,3,5-trifluoroanilino)acetate
CID 55138442
6-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydroindene-1-carboxylic acid
CID 138110145
tert-butyl 2-(cyclopentanecarbonylamino)acetate
CID 123696523
tert-butyl N-[3-(5'-fluoro-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl)propyl]carbamate
CID 171828857

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(6-fluoro-1,3-dioxospiro[naphthalene-4,4'-oxane]-2-carbonyl)amino]acetate?
The IUPAC name of tert-butyl 2-[(6-fluoro-1,3-dioxospiro[naphthalene-4,4'-oxane]-2-carbonyl)amino]acetate (CID 91475069) is tert-butyl 2-[(6-fluoro-1,3-dioxospiro[naphthalene-4,4'-oxane]-2-carbonyl)amino]acetate.
What is the SMILES notation for tert-butyl 2-[(6-fluoro-1,3-dioxospiro[naphthalene-4,4'-oxane]-2-carbonyl)amino]acetate?
The canonical SMILES for tert-butyl 2-[(6-fluoro-1,3-dioxospiro[naphthalene-4,4'-oxane]-2-carbonyl)amino]acetate is CC(C)(C)OC(=O)CNC(=O)C1C(=O)c2ccc(F)cc2C2(CCOCC2)C1=O.
What is the InChIKey of tert-butyl 2-[(6-fluoro-1,3-dioxospiro[naphthalene-4,4'-oxane]-2-carbonyl)amino]acetate?
The InChIKey is WWHZMQBCUGMIIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FNO6/c1-20(2,3)29-15(24)11-23-19(27)16-17(25)13-5-4-12(22)10-14(13)21(18(16)26)6-8-28-9-7-21/h4-5,10,16H,6-9,11H2,1-3H3,(H,23,27).
What are the key properties of tert-butyl 2-[(6-fluoro-1,3-dioxospiro[naphthalene-4,4'-oxane]-2-carbonyl)amino]acetate?
tert-butyl 2-[(6-fluoro-1,3-dioxospiro[naphthalene-4,4'-oxane]-2-carbonyl)amino]acetate has a molecular weight of 405.42 g/mol, XLogP of 1.71, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(6-fluoro-1,3-dioxospiro[naphthalene-4,4'-oxane]-2-carbonyl)amino]acetate is sourced from PubChem (CID 91475069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).