1,1,1,3,3,3-hexafluoropropan-2-yl 4-(pyridin-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate

C18H21F6N3O3 — CID 135251276

IUPAC1,1,1,3,3,3-hexafluoropropan-2-yl 4-(pyridin-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate
SMILESO=C(OC(C(F)(F)F)C(F)(F)F)N1CCC2(CC1)CN(Cc1ccccn1)CCO2
InChIInChI=1S/C18H21F6N3O3/c19-17(20,21)14(18(22,23)24)30-15(28)27-7-4-16(5-8-27)12-26(9-10-29-16)11-13-3-1-2-6-25-13/h1-3,6,14H,4-5,7-12H2
InChIKeyYUIWXMFZUMNISF-UHFFFAOYSA-N
MW441.37 g/mol
LogP3.38
Rot. Bonds3

About 1,1,1,3,3,3-hexafluoropropan-2-yl 4-(pyridin-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate

1,1,1,3,3,3-hexafluoropropan-2-yl 4-(pyridin-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate (PubChem CID 135251276) has the molecular formula C18H21F6N3O3 and a molecular weight of 441.37 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoropropan-2-yl 4-(pyridin-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate.

Molecular Properties

Compound Name1,1,1,3,3,3-hexafluoropropan-2-yl 4-(pyridin-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate
PubChem CID135251276
Molecular FormulaC18H21F6N3O3
Molecular Weight441.37 g/mol
Exact Mass441.15
IUPAC Name1,1,1,3,3,3-hexafluoropropan-2-yl 4-(pyridin-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate
SMILESO=C(OC(C(F)(F)F)C(F)(F)F)N1CCC2(CC1)CN(Cc1ccccn1)CCO2
InChIInChI=1S/C18H21F6N3O3/c19-17(20,21)14(18(22,23)24)30-15(28)27-7-4-16(5-8-27)12-26(9-10-29-16)11-13-3-1-2-6-25-13/h1-3,6,14H,4-5,7-12H2
InChIKeyYUIWXMFZUMNISF-UHFFFAOYSA-N
XLogP3.38
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.37
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1,1,1,3,3,3-hexafluoropropan-2-yl 4-(pyridin-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate with MolForge

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Related Compounds

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CID 118567742
CID 118567742
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CID 127044647
CID 127044647
CID 653131
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CID 135238474
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Frequently Asked Questions

What is the IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 4-(pyridin-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate?
The IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 4-(pyridin-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate (CID 135251276) is 1,1,1,3,3,3-hexafluoropropan-2-yl 4-(pyridin-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate.
What is the SMILES notation for 1,1,1,3,3,3-hexafluoropropan-2-yl 4-(pyridin-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate?
The canonical SMILES for 1,1,1,3,3,3-hexafluoropropan-2-yl 4-(pyridin-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate is O=C(OC(C(F)(F)F)C(F)(F)F)N1CCC2(CC1)CN(Cc1ccccn1)CCO2.
What is the InChIKey of 1,1,1,3,3,3-hexafluoropropan-2-yl 4-(pyridin-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate?
The InChIKey is YUIWXMFZUMNISF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F6N3O3/c19-17(20,21)14(18(22,23)24)30-15(28)27-7-4-16(5-8-27)12-26(9-10-29-16)11-13-3-1-2-6-25-13/h1-3,6,14H,4-5,7-12H2.
What are the key properties of 1,1,1,3,3,3-hexafluoropropan-2-yl 4-(pyridin-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate?
1,1,1,3,3,3-hexafluoropropan-2-yl 4-(pyridin-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate has a molecular weight of 441.37 g/mol, XLogP of 3.38, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,3,3,3-hexafluoropropan-2-yl 4-(pyridin-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate is sourced from PubChem (CID 135251276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).