[(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 3-(3,4-dimethylpyrazol-1-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate

C17H24F3N3O4 — CID 135251234

IUPAC[(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 3-(3,4-dimethylpyrazol-1-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate
SMILESCc1cn(C2COC3(CCN(C(=O)O[C@H](CO)C(F)(F)F)CC3)C2)nc1C
InChIInChI=1S/C17H24F3N3O4/c1-11-8-23(21-12(11)2)13-7-16(26-10-13)3-5-22(6-4-16)15(25)27-14(9-24)17(18,19)20/h8,13-14,24H,3-7,9-10H2,1-2H3/t13?,14-/m1/s1
InChIKeyHADQNMJDDGZEGE-ARLHGKGLSA-N
MW391.39 g/mol
LogP2.36
Rot. Bonds3

About [(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 3-(3,4-dimethylpyrazol-1-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate

[(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 3-(3,4-dimethylpyrazol-1-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate (PubChem CID 135251234) has the molecular formula C17H24F3N3O4 and a molecular weight of 391.39 g/mol. Its IUPAC name is [(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 3-(3,4-dimethylpyrazol-1-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate.

Molecular Properties

Compound Name[(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 3-(3,4-dimethylpyrazol-1-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate
PubChem CID135251234
Molecular FormulaC17H24F3N3O4
Molecular Weight391.39 g/mol
Exact Mass391.17
IUPAC Name[(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 3-(3,4-dimethylpyrazol-1-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate
SMILESCc1cn(C2COC3(CCN(C(=O)O[C@H](CO)C(F)(F)F)CC3)C2)nc1C
InChIInChI=1S/C17H24F3N3O4/c1-11-8-23(21-12(11)2)13-7-16(26-10-13)3-5-22(6-4-16)15(25)27-14(9-24)17(18,19)20/h8,13-14,24H,3-7,9-10H2,1-2H3/t13?,14-/m1/s1
InChIKeyHADQNMJDDGZEGE-ARLHGKGLSA-N
XLogP2.36
TPSA76.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.39
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 3-(3,4-dimethylpyrazol-1-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate?
The IUPAC name of [(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 3-(3,4-dimethylpyrazol-1-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate (CID 135251234) is [(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 3-(3,4-dimethylpyrazol-1-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate.
What is the SMILES notation for [(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 3-(3,4-dimethylpyrazol-1-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate?
The canonical SMILES for [(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 3-(3,4-dimethylpyrazol-1-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate is Cc1cn(C2COC3(CCN(C(=O)O[C@H](CO)C(F)(F)F)CC3)C2)nc1C.
What is the InChIKey of [(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 3-(3,4-dimethylpyrazol-1-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate?
The InChIKey is HADQNMJDDGZEGE-ARLHGKGLSA-N. The full InChI is InChI=1S/C17H24F3N3O4/c1-11-8-23(21-12(11)2)13-7-16(26-10-13)3-5-22(6-4-16)15(25)27-14(9-24)17(18,19)20/h8,13-14,24H,3-7,9-10H2,1-2H3/t13?,14-/m1/s1.
What are the key properties of [(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 3-(3,4-dimethylpyrazol-1-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate?
[(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 3-(3,4-dimethylpyrazol-1-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate has a molecular weight of 391.39 g/mol, XLogP of 2.36, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 3-(3,4-dimethylpyrazol-1-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate is sourced from PubChem (CID 135251234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).