1,1,1,3,3,3-hexafluoropropan-2-yl 6-[(5-fluoro-3-pyridinyl)oxy]-2-azaspiro[3.3]heptane-2-carboxylate

C15H13F7N2O3 — CID 138619154

IUPAC1,1,1,3,3,3-hexafluoropropan-2-yl 6-[(5-fluoro-3-pyridinyl)oxy]-2-azaspiro[3.3]heptane-2-carboxylate
SMILESO=C(OC(C(F)(F)F)C(F)(F)F)N1CC2(CC(Oc3cncc(F)c3)C2)C1
InChIInChI=1S/C15H13F7N2O3/c16-8-1-9(5-23-4-8)26-10-2-13(3-10)6-24(7-13)12(25)27-11(14(17,18)19)15(20,21)22/h1,4-5,10-11H,2-3,6-7H2
InChIKeyAPSUBEFDUNXCQB-UHFFFAOYSA-N
MW402.27 g/mol
LogP3.69
Rot. Bonds3

About 1,1,1,3,3,3-hexafluoropropan-2-yl 6-[(5-fluoro-3-pyridinyl)oxy]-2-azaspiro[3.3]heptane-2-carboxylate

1,1,1,3,3,3-hexafluoropropan-2-yl 6-[(5-fluoro-3-pyridinyl)oxy]-2-azaspiro[3.3]heptane-2-carboxylate (PubChem CID 138619154) has the molecular formula C15H13F7N2O3 and a molecular weight of 402.27 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoropropan-2-yl 6-[(5-fluoro-3-pyridinyl)oxy]-2-azaspiro[3.3]heptane-2-carboxylate.

Molecular Properties

Compound Name1,1,1,3,3,3-hexafluoropropan-2-yl 6-[(5-fluoro-3-pyridinyl)oxy]-2-azaspiro[3.3]heptane-2-carboxylate
PubChem CID138619154
Molecular FormulaC15H13F7N2O3
Molecular Weight402.27 g/mol
Exact Mass402.08
IUPAC Name1,1,1,3,3,3-hexafluoropropan-2-yl 6-[(5-fluoro-3-pyridinyl)oxy]-2-azaspiro[3.3]heptane-2-carboxylate
SMILESO=C(OC(C(F)(F)F)C(F)(F)F)N1CC2(CC(Oc3cncc(F)c3)C2)C1
InChIInChI=1S/C15H13F7N2O3/c16-8-1-9(5-23-4-8)26-10-2-13(3-10)6-24(7-13)12(25)27-11(14(17,18)19)15(20,21)22/h1,4-5,10-11H,2-3,6-7H2
InChIKeyAPSUBEFDUNXCQB-UHFFFAOYSA-N
XLogP3.69
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.27
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1,1,1,3,3,3-hexafluoropropan-2-yl 6-[(5-fluoro-3-pyridinyl)oxy]-2-azaspiro[3.3]heptane-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

US10858373, Example 14
CID 135238284
N,N-dimethyl-2-[[5-(trifluoromethyl)-3-pyridinyl]oxy]ethanamine
CID 44340698
US11129827, Example 1
CID 135320773
US10662159, Example 61
CID 138619188
Tert-butyl 3-[(3-fluoropyridin-2-yl)oxy]azetidine-1-carboxylate
CID 75480853
5-Iodo-A-85380, 5-trimethylstannyl N-boc derivative
CID 10574471
5-fluoro-3-(1-t-butyloxycarbonyl-(2S)-azetidinylmethoxy)pyridine
CID 10802834
6-fluoro-3-(1-t-butyloxycarbonyl-2-(R)-azetidinylmethoxy)pyridine
CID 11108798
3-(1-BOC-2-(R)-pyrrolidinylmethoxy)-5-trifluoromethylpyridine
CID 21309660
tert-butyl (2S)-2-[[5-(trifluoromethyl)pyridin-3-yl]oxymethyl]azetidine-1-carboxylate
CID 21309662
3((1-BOC-2-(S)-pyrrolidinyl)methoxy)-5-trifluoromethylpyridine
CID 21309665
tert-butyl (2R)-2-[(5-ethenyl-6-fluoro-3-pyridinyl)oxymethyl]azetidine-1-carboxylate
CID 21345189

Frequently Asked Questions

What is the IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 6-[(5-fluoro-3-pyridinyl)oxy]-2-azaspiro[3.3]heptane-2-carboxylate?
The IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 6-[(5-fluoro-3-pyridinyl)oxy]-2-azaspiro[3.3]heptane-2-carboxylate (CID 138619154) is 1,1,1,3,3,3-hexafluoropropan-2-yl 6-[(5-fluoro-3-pyridinyl)oxy]-2-azaspiro[3.3]heptane-2-carboxylate.
What is the SMILES notation for 1,1,1,3,3,3-hexafluoropropan-2-yl 6-[(5-fluoro-3-pyridinyl)oxy]-2-azaspiro[3.3]heptane-2-carboxylate?
The canonical SMILES for 1,1,1,3,3,3-hexafluoropropan-2-yl 6-[(5-fluoro-3-pyridinyl)oxy]-2-azaspiro[3.3]heptane-2-carboxylate is O=C(OC(C(F)(F)F)C(F)(F)F)N1CC2(CC(Oc3cncc(F)c3)C2)C1.
What is the InChIKey of 1,1,1,3,3,3-hexafluoropropan-2-yl 6-[(5-fluoro-3-pyridinyl)oxy]-2-azaspiro[3.3]heptane-2-carboxylate?
The InChIKey is APSUBEFDUNXCQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F7N2O3/c16-8-1-9(5-23-4-8)26-10-2-13(3-10)6-24(7-13)12(25)27-11(14(17,18)19)15(20,21)22/h1,4-5,10-11H,2-3,6-7H2.
What are the key properties of 1,1,1,3,3,3-hexafluoropropan-2-yl 6-[(5-fluoro-3-pyridinyl)oxy]-2-azaspiro[3.3]heptane-2-carboxylate?
1,1,1,3,3,3-hexafluoropropan-2-yl 6-[(5-fluoro-3-pyridinyl)oxy]-2-azaspiro[3.3]heptane-2-carboxylate has a molecular weight of 402.27 g/mol, XLogP of 3.69, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,3,3,3-hexafluoropropan-2-yl 6-[(5-fluoro-3-pyridinyl)oxy]-2-azaspiro[3.3]heptane-2-carboxylate is sourced from PubChem (CID 138619154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).