tert-butyl 2-(3-ethoxy-2-fluoro-3-oxopropanoyl)-2,7-diazaspiro[3.5]nonane-7-carboxylate

C17H27FN2O5 — CID 167439467

IUPACtert-butyl 2-(3-ethoxy-2-fluoro-3-oxopropanoyl)-2,7-diazaspiro[3.5]nonane-7-carboxylate
SMILESCCOC(=O)C(F)C(=O)N1CC2(CCN(C(=O)OC(C)(C)C)CC2)C1
InChIInChI=1S/C17H27FN2O5/c1-5-24-14(22)12(18)13(21)20-10-17(11-20)6-8-19(9-7-17)15(23)25-16(2,3)4/h12H,5-11H2,1-4H3
InChIKeySOWUNPNMBVYVOL-UHFFFAOYSA-N
MW358.41 g/mol
LogP1.75
Rot. Bonds3

About tert-butyl 2-(3-ethoxy-2-fluoro-3-oxopropanoyl)-2,7-diazaspiro[3.5]nonane-7-carboxylate

tert-butyl 2-(3-ethoxy-2-fluoro-3-oxopropanoyl)-2,7-diazaspiro[3.5]nonane-7-carboxylate (PubChem CID 167439467) has the molecular formula C17H27FN2O5 and a molecular weight of 358.41 g/mol. Its IUPAC name is tert-butyl 2-(3-ethoxy-2-fluoro-3-oxopropanoyl)-2,7-diazaspiro[3.5]nonane-7-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(3-ethoxy-2-fluoro-3-oxopropanoyl)-2,7-diazaspiro[3.5]nonane-7-carboxylate
PubChem CID167439467
Molecular FormulaC17H27FN2O5
Molecular Weight358.41 g/mol
Exact Mass358.19
IUPAC Nametert-butyl 2-(3-ethoxy-2-fluoro-3-oxopropanoyl)-2,7-diazaspiro[3.5]nonane-7-carboxylate
SMILESCCOC(=O)C(F)C(=O)N1CC2(CCN(C(=O)OC(C)(C)C)CC2)C1
InChIInChI=1S/C17H27FN2O5/c1-5-24-14(22)12(18)13(21)20-10-17(11-20)6-8-19(9-7-17)15(23)25-16(2,3)4/h12H,5-11H2,1-4H3
InChIKeySOWUNPNMBVYVOL-UHFFFAOYSA-N
XLogP1.75
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.41
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 tert-butyl 2-(3-ethoxy-2-fluoro-3-oxopropanoyl)-2,7-diazaspiro[3.5]nonane-7-carboxylate?
The IUPAC name of tert-butyl 2-(3-ethoxy-2-fluoro-3-oxopropanoyl)-2,7-diazaspiro[3.5]nonane-7-carboxylate (CID 167439467) is tert-butyl 2-(3-ethoxy-2-fluoro-3-oxopropanoyl)-2,7-diazaspiro[3.5]nonane-7-carboxylate.
What is the SMILES notation for tert-butyl 2-(3-ethoxy-2-fluoro-3-oxopropanoyl)-2,7-diazaspiro[3.5]nonane-7-carboxylate?
The canonical SMILES for tert-butyl 2-(3-ethoxy-2-fluoro-3-oxopropanoyl)-2,7-diazaspiro[3.5]nonane-7-carboxylate is CCOC(=O)C(F)C(=O)N1CC2(CCN(C(=O)OC(C)(C)C)CC2)C1.
What is the InChIKey of tert-butyl 2-(3-ethoxy-2-fluoro-3-oxopropanoyl)-2,7-diazaspiro[3.5]nonane-7-carboxylate?
The InChIKey is SOWUNPNMBVYVOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27FN2O5/c1-5-24-14(22)12(18)13(21)20-10-17(11-20)6-8-19(9-7-17)15(23)25-16(2,3)4/h12H,5-11H2,1-4H3.
What are the key properties of tert-butyl 2-(3-ethoxy-2-fluoro-3-oxopropanoyl)-2,7-diazaspiro[3.5]nonane-7-carboxylate?
tert-butyl 2-(3-ethoxy-2-fluoro-3-oxopropanoyl)-2,7-diazaspiro[3.5]nonane-7-carboxylate has a molecular weight of 358.41 g/mol, XLogP of 1.75, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(3-ethoxy-2-fluoro-3-oxopropanoyl)-2,7-diazaspiro[3.5]nonane-7-carboxylate is sourced from PubChem (CID 167439467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).