2-[(2R)-3-(3-tert-butylpyrazol-1-yl)-1-oxa-8-azaspiro[4.5]decan-2-yl]-3,3,3-trifluoropropan-1-ol

C18H28F3N3O2 — CID 135237189

IUPAC2-[(2R)-3-(3-tert-butylpyrazol-1-yl)-1-oxa-8-azaspiro[4.5]decan-2-yl]-3,3,3-trifluoropropan-1-ol
SMILESCC(C)(C)c1ccn(C2CC3(CCNCC3)O[C@@H]2C(CO)C(F)(F)F)n1
InChIInChI=1S/C18H28F3N3O2/c1-16(2,3)14-4-9-24(23-14)13-10-17(5-7-22-8-6-17)26-15(13)12(11-25)18(19,20)21/h4,9,12-13,15,22,25H,5-8,10-11H2,1-3H3/t12?,13?,15-/m1/s1
InChIKeyQHSKBSZAUCPHKC-SSDMNJCBSA-N
MW375.44 g/mol
LogP2.80
Rot. Bonds3

About 2-[(2R)-3-(3-tert-butylpyrazol-1-yl)-1-oxa-8-azaspiro[4.5]decan-2-yl]-3,3,3-trifluoropropan-1-ol

2-[(2R)-3-(3-tert-butylpyrazol-1-yl)-1-oxa-8-azaspiro[4.5]decan-2-yl]-3,3,3-trifluoropropan-1-ol (PubChem CID 135237189) has the molecular formula C18H28F3N3O2 and a molecular weight of 375.44 g/mol. Its IUPAC name is 2-[(2R)-3-(3-tert-butylpyrazol-1-yl)-1-oxa-8-azaspiro[4.5]decan-2-yl]-3,3,3-trifluoropropan-1-ol.

Molecular Properties

Compound Name2-[(2R)-3-(3-tert-butylpyrazol-1-yl)-1-oxa-8-azaspiro[4.5]decan-2-yl]-3,3,3-trifluoropropan-1-ol
PubChem CID135237189
Molecular FormulaC18H28F3N3O2
Molecular Weight375.44 g/mol
Exact Mass375.21
IUPAC Name2-[(2R)-3-(3-tert-butylpyrazol-1-yl)-1-oxa-8-azaspiro[4.5]decan-2-yl]-3,3,3-trifluoropropan-1-ol
SMILESCC(C)(C)c1ccn(C2CC3(CCNCC3)O[C@@H]2C(CO)C(F)(F)F)n1
InChIInChI=1S/C18H28F3N3O2/c1-16(2,3)14-4-9-24(23-14)13-10-17(5-7-22-8-6-17)26-15(13)12(11-25)18(19,20)21/h4,9,12-13,15,22,25H,5-8,10-11H2,1-3H3/t12?,13?,15-/m1/s1
InChIKeyQHSKBSZAUCPHKC-SSDMNJCBSA-N
XLogP2.80
TPSA59.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.44
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-3-(3-tert-butylpyrazol-1-yl)-1-oxa-8-azaspiro[4.5]decan-2-yl]-3,3,3-trifluoropropan-1-ol?
The IUPAC name of 2-[(2R)-3-(3-tert-butylpyrazol-1-yl)-1-oxa-8-azaspiro[4.5]decan-2-yl]-3,3,3-trifluoropropan-1-ol (CID 135237189) is 2-[(2R)-3-(3-tert-butylpyrazol-1-yl)-1-oxa-8-azaspiro[4.5]decan-2-yl]-3,3,3-trifluoropropan-1-ol.
What is the SMILES notation for 2-[(2R)-3-(3-tert-butylpyrazol-1-yl)-1-oxa-8-azaspiro[4.5]decan-2-yl]-3,3,3-trifluoropropan-1-ol?
The canonical SMILES for 2-[(2R)-3-(3-tert-butylpyrazol-1-yl)-1-oxa-8-azaspiro[4.5]decan-2-yl]-3,3,3-trifluoropropan-1-ol is CC(C)(C)c1ccn(C2CC3(CCNCC3)O[C@@H]2C(CO)C(F)(F)F)n1.
What is the InChIKey of 2-[(2R)-3-(3-tert-butylpyrazol-1-yl)-1-oxa-8-azaspiro[4.5]decan-2-yl]-3,3,3-trifluoropropan-1-ol?
The InChIKey is QHSKBSZAUCPHKC-SSDMNJCBSA-N. The full InChI is InChI=1S/C18H28F3N3O2/c1-16(2,3)14-4-9-24(23-14)13-10-17(5-7-22-8-6-17)26-15(13)12(11-25)18(19,20)21/h4,9,12-13,15,22,25H,5-8,10-11H2,1-3H3/t12?,13?,15-/m1/s1.
What are the key properties of 2-[(2R)-3-(3-tert-butylpyrazol-1-yl)-1-oxa-8-azaspiro[4.5]decan-2-yl]-3,3,3-trifluoropropan-1-ol?
2-[(2R)-3-(3-tert-butylpyrazol-1-yl)-1-oxa-8-azaspiro[4.5]decan-2-yl]-3,3,3-trifluoropropan-1-ol has a molecular weight of 375.44 g/mol, XLogP of 2.80, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-3-(3-tert-butylpyrazol-1-yl)-1-oxa-8-azaspiro[4.5]decan-2-yl]-3,3,3-trifluoropropan-1-ol is sourced from PubChem (CID 135237189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).