benzyl 6-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-6-azaspiro[2.5]octane-2-carboxylate

C18H19F6NO3 — CID 167068857

IUPACbenzyl 6-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-6-azaspiro[2.5]octane-2-carboxylate
SMILESO=C(OCc1ccccc1)C1CC12CCN(OC(C(F)(F)F)C(F)(F)F)CC2
InChIInChI=1S/C18H19F6NO3/c19-17(20,21)15(18(22,23)24)28-25-8-6-16(7-9-25)10-13(16)14(26)27-11-12-4-2-1-3-5-12/h1-5,13,15H,6-11H2
InChIKeyUGFYVCOHMBQTQC-UHFFFAOYSA-N
MW411.34 g/mol
LogP4.26
Rot. Bonds5

About benzyl 6-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-6-azaspiro[2.5]octane-2-carboxylate

benzyl 6-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-6-azaspiro[2.5]octane-2-carboxylate (PubChem CID 167068857) has the molecular formula C18H19F6NO3 and a molecular weight of 411.34 g/mol. Its IUPAC name is benzyl 6-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-6-azaspiro[2.5]octane-2-carboxylate.

Molecular Properties

Compound Namebenzyl 6-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-6-azaspiro[2.5]octane-2-carboxylate
PubChem CID167068857
Molecular FormulaC18H19F6NO3
Molecular Weight411.34 g/mol
Exact Mass411.13
IUPAC Namebenzyl 6-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-6-azaspiro[2.5]octane-2-carboxylate
SMILESO=C(OCc1ccccc1)C1CC12CCN(OC(C(F)(F)F)C(F)(F)F)CC2
InChIInChI=1S/C18H19F6NO3/c19-17(20,21)15(18(22,23)24)28-25-8-6-16(7-9-25)10-13(16)14(26)27-11-12-4-2-1-3-5-12/h1-5,13,15H,6-11H2
InChIKeyUGFYVCOHMBQTQC-UHFFFAOYSA-N
XLogP4.26
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.34
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze benzyl 6-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-6-azaspiro[2.5]octane-2-carboxylate with MolForge

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Related Compounds

benzyl 6-azaspiro[2.5]octane-2-carboxylate
CID 163299046
benzyl (1R)-2,2-diphenylcyclopropane-1-carboxylate
CID 177499812
(2R)-6-phenylmethoxycarbonyl-6-azaspiro[2.5]octane-2-carboxylate
CID 86307203
benzyl 1-(2,2,2-trifluoroacetyl)oxypiperidine-4-carboxylate
CID 146597094
1-amino-2-phenylmethoxycarbonylcyclodecane-1-carboxylic acid
CID 170988150
benzyl 2-amino-6-azaspiro[2.5]octane-6-carboxylate
CID 71302045
methyl (2S)-6-(2-benzylsulfanylacetyl)-6-azaspiro[2.5]octane-2-carboxylate
CID 129356183
benzyl 2-hydroxycyclobutane-1-carboxylate
CID 174627275
benzyl spiro[2.5]octane-6-carboxylate
CID 66817825
dibenzyl bicyclo[2.2.2]octane-2,3-dicarboxylate
CID 90715861
benzyl (2S,3R)-2-amino-5-azaspiro[2.4]heptane-5-carboxylate
CID 97294914
1,1,1,3,3,3-hexafluoropropan-2-yl 2-phenylmethoxy-6-azaspiro[3.4]octane-6-carboxylate
CID 138619180

Frequently Asked Questions

What is the IUPAC name of benzyl 6-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-6-azaspiro[2.5]octane-2-carboxylate?
The IUPAC name of benzyl 6-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-6-azaspiro[2.5]octane-2-carboxylate (CID 167068857) is benzyl 6-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-6-azaspiro[2.5]octane-2-carboxylate.
What is the SMILES notation for benzyl 6-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-6-azaspiro[2.5]octane-2-carboxylate?
The canonical SMILES for benzyl 6-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-6-azaspiro[2.5]octane-2-carboxylate is O=C(OCc1ccccc1)C1CC12CCN(OC(C(F)(F)F)C(F)(F)F)CC2.
What is the InChIKey of benzyl 6-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-6-azaspiro[2.5]octane-2-carboxylate?
The InChIKey is UGFYVCOHMBQTQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F6NO3/c19-17(20,21)15(18(22,23)24)28-25-8-6-16(7-9-25)10-13(16)14(26)27-11-12-4-2-1-3-5-12/h1-5,13,15H,6-11H2.
What are the key properties of benzyl 6-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-6-azaspiro[2.5]octane-2-carboxylate?
benzyl 6-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-6-azaspiro[2.5]octane-2-carboxylate has a molecular weight of 411.34 g/mol, XLogP of 4.26, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 6-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-6-azaspiro[2.5]octane-2-carboxylate is sourced from PubChem (CID 167068857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).