tert-butyl 2,2-difluoro-1-prop-2-ynoyl-6-azaspiro[2.5]octane-6-carboxylate

C15H19F2NO3 — CID 155681994

IUPACtert-butyl 2,2-difluoro-1-prop-2-ynoyl-6-azaspiro[2.5]octane-6-carboxylate
SMILESC#CC(=O)C1C(F)(F)C12CCN(C(=O)OC(C)(C)C)CC2
InChIInChI=1S/C15H19F2NO3/c1-5-10(19)11-14(15(11,16)17)6-8-18(9-7-14)12(20)21-13(2,3)4/h1,11H,6-9H2,2-4H3
InChIKeyHBCCGGTWXXDNKE-UHFFFAOYSA-N
MW299.32 g/mol
LogP2.47
Rot. Bonds1

About tert-butyl 2,2-difluoro-1-prop-2-ynoyl-6-azaspiro[2.5]octane-6-carboxylate

tert-butyl 2,2-difluoro-1-prop-2-ynoyl-6-azaspiro[2.5]octane-6-carboxylate (PubChem CID 155681994) has the molecular formula C15H19F2NO3 and a molecular weight of 299.32 g/mol. Its IUPAC name is tert-butyl 2,2-difluoro-1-prop-2-ynoyl-6-azaspiro[2.5]octane-6-carboxylate.

Molecular Properties

Compound Nametert-butyl 2,2-difluoro-1-prop-2-ynoyl-6-azaspiro[2.5]octane-6-carboxylate
PubChem CID155681994
Molecular FormulaC15H19F2NO3
Molecular Weight299.32 g/mol
Exact Mass299.13
IUPAC Nametert-butyl 2,2-difluoro-1-prop-2-ynoyl-6-azaspiro[2.5]octane-6-carboxylate
SMILESC#CC(=O)C1C(F)(F)C12CCN(C(=O)OC(C)(C)C)CC2
InChIInChI=1S/C15H19F2NO3/c1-5-10(19)11-14(15(11,16)17)6-8-18(9-7-14)12(20)21-13(2,3)4/h1,11H,6-9H2,2-4H3
InChIKeyHBCCGGTWXXDNKE-UHFFFAOYSA-N
XLogP2.47
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.32
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-prop-2-ynoylpiperidine-1-carboxylate
CID 165470903
tert-butyl (3S)-3-ethynyl-3-fluoropyrrolidine-1-carboxylate
CID 171934896
tert-butyl 4-tert-butyl-4-methylpiperidine-1-carboxylate
CID 122487124
tert-butyl 1,2-dimethyl-6-azaspiro[2.5]octane-6-carboxylate
CID 58482290
tert-butyl 6-azaspiro[2.5]octane-6-carboxylate;methane
CID 177036398
tert-butyl 4-carbonochloridoyl-4-fluoropiperidine-1-carboxylate
CID 59658463
tert-butyl 4-carbonofluoridoyl-4-methylpiperidine-1-carboxylate
CID 145108017
tert-butyl 3-ethynyl-3-methylpyrrolidine-1-carboxylate;ethane
CID 171093014
tert-butyl 4-carbonochloridoyloxy-4-ethynylpiperidine-1-carboxylate
CID 126844305
tert-butyl 4-ethynyl-4-propan-2-yloxypiperidine-1-carboxylate
CID 169312122
tert-butyl pyrrolidine-1-carboxylate;ethane;methanol
CID 142181784
tert-butyl azacyclopentadecane-1-carboxylate
CID 11771344

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2,2-difluoro-1-prop-2-ynoyl-6-azaspiro[2.5]octane-6-carboxylate?
The IUPAC name of tert-butyl 2,2-difluoro-1-prop-2-ynoyl-6-azaspiro[2.5]octane-6-carboxylate (CID 155681994) is tert-butyl 2,2-difluoro-1-prop-2-ynoyl-6-azaspiro[2.5]octane-6-carboxylate.
What is the SMILES notation for tert-butyl 2,2-difluoro-1-prop-2-ynoyl-6-azaspiro[2.5]octane-6-carboxylate?
The canonical SMILES for tert-butyl 2,2-difluoro-1-prop-2-ynoyl-6-azaspiro[2.5]octane-6-carboxylate is C#CC(=O)C1C(F)(F)C12CCN(C(=O)OC(C)(C)C)CC2.
What is the InChIKey of tert-butyl 2,2-difluoro-1-prop-2-ynoyl-6-azaspiro[2.5]octane-6-carboxylate?
The InChIKey is HBCCGGTWXXDNKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F2NO3/c1-5-10(19)11-14(15(11,16)17)6-8-18(9-7-14)12(20)21-13(2,3)4/h1,11H,6-9H2,2-4H3.
What are the key properties of tert-butyl 2,2-difluoro-1-prop-2-ynoyl-6-azaspiro[2.5]octane-6-carboxylate?
tert-butyl 2,2-difluoro-1-prop-2-ynoyl-6-azaspiro[2.5]octane-6-carboxylate has a molecular weight of 299.32 g/mol, XLogP of 2.47, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2,2-difluoro-1-prop-2-ynoyl-6-azaspiro[2.5]octane-6-carboxylate is sourced from PubChem (CID 155681994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).