tert-butyl 4-(2,2-difluoroethyl)-2-(2-methylpyrazol-3-yl)-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate

C19H30F2N4O3 — CID 88931661

IUPACtert-butyl 4-(2,2-difluoroethyl)-2-(2-methylpyrazol-3-yl)-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate
SMILESCn1nccc1C1CN(CC(F)F)CC2(CCN(C(=O)OC(C)(C)C)CC2)O1
InChIInChI=1S/C19H30F2N4O3/c1-18(2,3)28-17(26)25-9-6-19(7-10-25)13-24(12-16(20)21)11-15(27-19)14-5-8-22-23(14)4/h5,8,15-16H,6-7,9-13H2,1-4H3
InChIKeyMGRRZMQJTHVZSG-UHFFFAOYSA-N
MW400.47 g/mol
LogP2.83
Rot. Bonds3

About tert-butyl 4-(2,2-difluoroethyl)-2-(2-methylpyrazol-3-yl)-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate

tert-butyl 4-(2,2-difluoroethyl)-2-(2-methylpyrazol-3-yl)-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate (PubChem CID 88931661) has the molecular formula C19H30F2N4O3 and a molecular weight of 400.47 g/mol. Its IUPAC name is tert-butyl 4-(2,2-difluoroethyl)-2-(2-methylpyrazol-3-yl)-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(2,2-difluoroethyl)-2-(2-methylpyrazol-3-yl)-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate
PubChem CID88931661
Molecular FormulaC19H30F2N4O3
Molecular Weight400.47 g/mol
Exact Mass400.23
IUPAC Nametert-butyl 4-(2,2-difluoroethyl)-2-(2-methylpyrazol-3-yl)-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate
SMILESCn1nccc1C1CN(CC(F)F)CC2(CCN(C(=O)OC(C)(C)C)CC2)O1
InChIInChI=1S/C19H30F2N4O3/c1-18(2,3)28-17(26)25-9-6-19(7-10-25)13-24(12-16(20)21)11-15(27-19)14-5-8-22-23(14)4/h5,8,15-16H,6-7,9-13H2,1-4H3
InChIKeyMGRRZMQJTHVZSG-UHFFFAOYSA-N
XLogP2.83
TPSA59.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.47
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(2,2-difluoroethyl)-2-(2-methylpyrazol-3-yl)-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate?
The IUPAC name of tert-butyl 4-(2,2-difluoroethyl)-2-(2-methylpyrazol-3-yl)-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate (CID 88931661) is tert-butyl 4-(2,2-difluoroethyl)-2-(2-methylpyrazol-3-yl)-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate.
What is the SMILES notation for tert-butyl 4-(2,2-difluoroethyl)-2-(2-methylpyrazol-3-yl)-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate?
The canonical SMILES for tert-butyl 4-(2,2-difluoroethyl)-2-(2-methylpyrazol-3-yl)-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate is Cn1nccc1C1CN(CC(F)F)CC2(CCN(C(=O)OC(C)(C)C)CC2)O1.
What is the InChIKey of tert-butyl 4-(2,2-difluoroethyl)-2-(2-methylpyrazol-3-yl)-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate?
The InChIKey is MGRRZMQJTHVZSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30F2N4O3/c1-18(2,3)28-17(26)25-9-6-19(7-10-25)13-24(12-16(20)21)11-15(27-19)14-5-8-22-23(14)4/h5,8,15-16H,6-7,9-13H2,1-4H3.
What are the key properties of tert-butyl 4-(2,2-difluoroethyl)-2-(2-methylpyrazol-3-yl)-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate?
tert-butyl 4-(2,2-difluoroethyl)-2-(2-methylpyrazol-3-yl)-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate has a molecular weight of 400.47 g/mol, XLogP of 2.83, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(2,2-difluoroethyl)-2-(2-methylpyrazol-3-yl)-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate is sourced from PubChem (CID 88931661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).