tert-butyl 4-but-2-ynyl-2,2-difluoro-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate

C17H26F2N2O3 — CID 70872876

IUPACtert-butyl 4-but-2-ynyl-2,2-difluoro-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate
SMILESCC#CCN1CC(F)(F)OC2(CCN(C(=O)OC(C)(C)C)CC2)C1
InChIInChI=1S/C17H26F2N2O3/c1-5-6-9-20-12-16(24-17(18,19)13-20)7-10-21(11-8-16)14(22)23-15(2,3)4/h7-13H2,1-4H3
InChIKeyNNZUCRWALAUDNO-UHFFFAOYSA-N
MW344.40 g/mol
LogP2.70
Rot. Bonds1

About tert-butyl 4-but-2-ynyl-2,2-difluoro-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate

tert-butyl 4-but-2-ynyl-2,2-difluoro-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate (PubChem CID 70872876) has the molecular formula C17H26F2N2O3 and a molecular weight of 344.40 g/mol. Its IUPAC name is tert-butyl 4-but-2-ynyl-2,2-difluoro-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-but-2-ynyl-2,2-difluoro-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate
PubChem CID70872876
Molecular FormulaC17H26F2N2O3
Molecular Weight344.40 g/mol
Exact Mass344.19
IUPAC Nametert-butyl 4-but-2-ynyl-2,2-difluoro-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate
SMILESCC#CCN1CC(F)(F)OC2(CCN(C(=O)OC(C)(C)C)CC2)C1
InChIInChI=1S/C17H26F2N2O3/c1-5-6-9-20-12-16(24-17(18,19)13-20)7-10-21(11-8-16)14(22)23-15(2,3)4/h7-13H2,1-4H3
InChIKeyNNZUCRWALAUDNO-UHFFFAOYSA-N
XLogP2.70
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.40
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-but-2-ynyl-2,2-difluoro-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate?
The IUPAC name of tert-butyl 4-but-2-ynyl-2,2-difluoro-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate (CID 70872876) is tert-butyl 4-but-2-ynyl-2,2-difluoro-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate.
What is the SMILES notation for tert-butyl 4-but-2-ynyl-2,2-difluoro-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate?
The canonical SMILES for tert-butyl 4-but-2-ynyl-2,2-difluoro-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate is CC#CCN1CC(F)(F)OC2(CCN(C(=O)OC(C)(C)C)CC2)C1.
What is the InChIKey of tert-butyl 4-but-2-ynyl-2,2-difluoro-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate?
The InChIKey is NNZUCRWALAUDNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26F2N2O3/c1-5-6-9-20-12-16(24-17(18,19)13-20)7-10-21(11-8-16)14(22)23-15(2,3)4/h7-13H2,1-4H3.
What are the key properties of tert-butyl 4-but-2-ynyl-2,2-difluoro-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate?
tert-butyl 4-but-2-ynyl-2,2-difluoro-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate has a molecular weight of 344.40 g/mol, XLogP of 2.70, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-but-2-ynyl-2,2-difluoro-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate is sourced from PubChem (CID 70872876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).