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

C19H30F2N4O3 — CID 162051625

IUPACbutyl 4-(2,2-difluoroethyl)-2-(2-methylpyrazol-3-yl)-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate
SMILESCCCCOC(=O)N1CCC2(CC1)CN(CC(F)F)CC(c1ccnn1C)O2
InChIInChI=1S/C19H30F2N4O3/c1-3-4-11-27-18(26)25-9-6-19(7-10-25)14-24(13-17(20)21)12-16(28-19)15-5-8-22-23(15)2/h5,8,16-17H,3-4,6-7,9-14H2,1-2H3
InChIKeyYYPVQLALYCURDL-UHFFFAOYSA-N
MW400.47 g/mol
LogP2.83
Rot. Bonds6

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

butyl 4-(2,2-difluoroethyl)-2-(2-methylpyrazol-3-yl)-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate (PubChem CID 162051625) has the molecular formula C19H30F2N4O3 and a molecular weight of 400.47 g/mol. Its IUPAC name is butyl 4-(2,2-difluoroethyl)-2-(2-methylpyrazol-3-yl)-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate.

Molecular Properties

Compound Namebutyl 4-(2,2-difluoroethyl)-2-(2-methylpyrazol-3-yl)-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate
PubChem CID162051625
Molecular FormulaC19H30F2N4O3
Molecular Weight400.47 g/mol
Exact Mass400.23
IUPAC Namebutyl 4-(2,2-difluoroethyl)-2-(2-methylpyrazol-3-yl)-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate
SMILESCCCCOC(=O)N1CCC2(CC1)CN(CC(F)F)CC(c1ccnn1C)O2
InChIInChI=1S/C19H30F2N4O3/c1-3-4-11-27-18(26)25-9-6-19(7-10-25)14-24(13-17(20)21)12-16(28-19)15-5-8-22-23(15)2/h5,8,16-17H,3-4,6-7,9-14H2,1-2H3
InChIKeyYYPVQLALYCURDL-UHFFFAOYSA-N
XLogP2.83
TPSA59.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
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

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butyl 4-(2,2-difluoroethyl)-2-(2-methylpyrazol-3-yl)-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate?
The IUPAC name of butyl 4-(2,2-difluoroethyl)-2-(2-methylpyrazol-3-yl)-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate (CID 162051625) is 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 butyl 4-(2,2-difluoroethyl)-2-(2-methylpyrazol-3-yl)-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate?
The canonical SMILES for butyl 4-(2,2-difluoroethyl)-2-(2-methylpyrazol-3-yl)-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate is CCCCOC(=O)N1CCC2(CC1)CN(CC(F)F)CC(c1ccnn1C)O2.
What is the InChIKey of butyl 4-(2,2-difluoroethyl)-2-(2-methylpyrazol-3-yl)-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate?
The InChIKey is YYPVQLALYCURDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30F2N4O3/c1-3-4-11-27-18(26)25-9-6-19(7-10-25)14-24(13-17(20)21)12-16(28-19)15-5-8-22-23(15)2/h5,8,16-17H,3-4,6-7,9-14H2,1-2H3.
What are the key properties of butyl 4-(2,2-difluoroethyl)-2-(2-methylpyrazol-3-yl)-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate?
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, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 162051625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).