1,1,1,3,3,3-hexafluoropropan-2-yl 3-[methyl(prop-2-enoxycarbonyl)amino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate

C17H22F6N2O5 — CID 135238376

IUPAC1,1,1,3,3,3-hexafluoropropan-2-yl 3-[methyl(prop-2-enoxycarbonyl)amino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate
SMILESC=CCOC(=O)N(C)C1COC2(CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC2)C1
InChIInChI=1S/C17H22F6N2O5/c1-3-8-28-13(26)24(2)11-9-15(29-10-11)4-6-25(7-5-15)14(27)30-12(16(18,19)20)17(21,22)23/h3,11-12H,1,4-10H2,2H3
InChIKeyCSPVEXNUWMYBOY-UHFFFAOYSA-N
MW448.36 g/mol
LogP3.49
Rot. Bonds4

About 1,1,1,3,3,3-hexafluoropropan-2-yl 3-[methyl(prop-2-enoxycarbonyl)amino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate

1,1,1,3,3,3-hexafluoropropan-2-yl 3-[methyl(prop-2-enoxycarbonyl)amino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate (PubChem CID 135238376) has the molecular formula C17H22F6N2O5 and a molecular weight of 448.36 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoropropan-2-yl 3-[methyl(prop-2-enoxycarbonyl)amino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate.

Molecular Properties

Compound Name1,1,1,3,3,3-hexafluoropropan-2-yl 3-[methyl(prop-2-enoxycarbonyl)amino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate
PubChem CID135238376
Molecular FormulaC17H22F6N2O5
Molecular Weight448.36 g/mol
Exact Mass448.14
IUPAC Name1,1,1,3,3,3-hexafluoropropan-2-yl 3-[methyl(prop-2-enoxycarbonyl)amino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate
SMILESC=CCOC(=O)N(C)C1COC2(CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC2)C1
InChIInChI=1S/C17H22F6N2O5/c1-3-8-28-13(26)24(2)11-9-15(29-10-11)4-6-25(7-5-15)14(27)30-12(16(18,19)20)17(21,22)23/h3,11-12H,1,4-10H2,2H3
InChIKeyCSPVEXNUWMYBOY-UHFFFAOYSA-N
XLogP3.49
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.36
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 3-[methyl(prop-2-enoxycarbonyl)amino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate?
The IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 3-[methyl(prop-2-enoxycarbonyl)amino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate (CID 135238376) is 1,1,1,3,3,3-hexafluoropropan-2-yl 3-[methyl(prop-2-enoxycarbonyl)amino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate.
What is the SMILES notation for 1,1,1,3,3,3-hexafluoropropan-2-yl 3-[methyl(prop-2-enoxycarbonyl)amino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate?
The canonical SMILES for 1,1,1,3,3,3-hexafluoropropan-2-yl 3-[methyl(prop-2-enoxycarbonyl)amino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate is C=CCOC(=O)N(C)C1COC2(CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC2)C1.
What is the InChIKey of 1,1,1,3,3,3-hexafluoropropan-2-yl 3-[methyl(prop-2-enoxycarbonyl)amino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate?
The InChIKey is CSPVEXNUWMYBOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F6N2O5/c1-3-8-28-13(26)24(2)11-9-15(29-10-11)4-6-25(7-5-15)14(27)30-12(16(18,19)20)17(21,22)23/h3,11-12H,1,4-10H2,2H3.
What are the key properties of 1,1,1,3,3,3-hexafluoropropan-2-yl 3-[methyl(prop-2-enoxycarbonyl)amino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate?
1,1,1,3,3,3-hexafluoropropan-2-yl 3-[methyl(prop-2-enoxycarbonyl)amino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate has a molecular weight of 448.36 g/mol, XLogP of 3.49, 4 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 3-[methyl(prop-2-enoxycarbonyl)amino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate is sourced from PubChem (CID 135238376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).