formic acid;(3S,4R)-9-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]-1-oxa-9-azaspiro[5.5]undecane-3,4-diol

C21H29N3O5 — CID 166598531

IUPACformic acid;(3S,4R)-9-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]-1-oxa-9-azaspiro[5.5]undecane-3,4-diol
SMILESO=CO.O[C@@H]1CC2(CCN(Cc3cccc(Cn4cccn4)c3)CC2)OC[C@@H]1O
InChIInChI=1S/C20H27N3O3.CH2O2/c24-18-12-20(26-15-19(18)25)5-9-22(10-6-20)13-16-3-1-4-17(11-16)14-23-8-2-7-21-23;2-1-3/h1-4,7-8,11,18-19,24-25H,5-6,9-10,12-15H2;1H,(H,2,3)/t18-,19+;/m1./s1
InChIKeyUPLVFFZETDFKCD-VOMIJIAVSA-N
MW403.48 g/mol
LogP1.11
Rot. Bonds4

About formic acid;(3S,4R)-9-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]-1-oxa-9-azaspiro[5.5]undecane-3,4-diol

formic acid;(3S,4R)-9-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]-1-oxa-9-azaspiro[5.5]undecane-3,4-diol (PubChem CID 166598531) has the molecular formula C21H29N3O5 and a molecular weight of 403.48 g/mol. Its IUPAC name is formic acid;(3S,4R)-9-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]-1-oxa-9-azaspiro[5.5]undecane-3,4-diol.

Molecular Properties

Compound Nameformic acid;(3S,4R)-9-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]-1-oxa-9-azaspiro[5.5]undecane-3,4-diol
PubChem CID166598531
Molecular FormulaC21H29N3O5
Molecular Weight403.48 g/mol
Exact Mass403.21
IUPAC Nameformic acid;(3S,4R)-9-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]-1-oxa-9-azaspiro[5.5]undecane-3,4-diol
SMILESO=CO.O[C@@H]1CC2(CCN(Cc3cccc(Cn4cccn4)c3)CC2)OC[C@@H]1O
InChIInChI=1S/C20H27N3O3.CH2O2/c24-18-12-20(26-15-19(18)25)5-9-22(10-6-20)13-16-3-1-4-17(11-16)14-23-8-2-7-21-23;2-1-3/h1-4,7-8,11,18-19,24-25H,5-6,9-10,12-15H2;1H,(H,2,3)/t18-,19+;/m1./s1
InChIKeyUPLVFFZETDFKCD-VOMIJIAVSA-N
XLogP1.11
TPSA108.05 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.48
LogP ≤ 51.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-amino-1-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]pyrrolidine-3-carboxylic acid
CID 56716705
(3R)-2-methyl-8-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 95727856
formic acid;(3S,4S)-9-[(3-hydroxyphenyl)methyl]-4-methyl-1-oxa-9-azaspiro[5.5]undecane-3,4-diol
CID 154916032
4-(hydroxymethyl)-1-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]azepan-4-ol
CID 56908922
(3S,4R)-9-[(4-chloro-3-fluorophenyl)methyl]-1-oxa-9-azaspiro[5.5]undecane-3,4-diol
CID 164688391
2-[3-(pyrazol-1-ylmethyl)phenyl]acetaldehyde
CID 123588781
1-methyl-4-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]piperazine
CID 141348331
(3S,4R)-9-[(6-methoxynaphthalen-2-yl)methyl]-1-oxa-9-azaspiro[5.5]undecane-3,4-diol
CID 165417755
(3S,4R)-9-[(3-fluoro-4-methoxyphenyl)methyl]-1-oxa-9-azaspiro[5.5]undecane-3,4-diol
CID 164693506
4-piperidin-4-yl-1-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]piperidine
CID 146039698
1-amino-N-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]cyclopropane-1-carboxamide
CID 119744676
formic acid;1-(oxolan-3-yl)-2-[3-(pyrazol-1-ylmethyl)phenyl]imidazole
CID 163333896

Frequently Asked Questions

What is the IUPAC name of formic acid;(3S,4R)-9-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]-1-oxa-9-azaspiro[5.5]undecane-3,4-diol?
The IUPAC name of formic acid;(3S,4R)-9-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]-1-oxa-9-azaspiro[5.5]undecane-3,4-diol (CID 166598531) is formic acid;(3S,4R)-9-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]-1-oxa-9-azaspiro[5.5]undecane-3,4-diol.
What is the SMILES notation for formic acid;(3S,4R)-9-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]-1-oxa-9-azaspiro[5.5]undecane-3,4-diol?
The canonical SMILES for formic acid;(3S,4R)-9-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]-1-oxa-9-azaspiro[5.5]undecane-3,4-diol is O=CO.O[C@@H]1CC2(CCN(Cc3cccc(Cn4cccn4)c3)CC2)OC[C@@H]1O.
What is the InChIKey of formic acid;(3S,4R)-9-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]-1-oxa-9-azaspiro[5.5]undecane-3,4-diol?
The InChIKey is UPLVFFZETDFKCD-VOMIJIAVSA-N. The full InChI is InChI=1S/C20H27N3O3.CH2O2/c24-18-12-20(26-15-19(18)25)5-9-22(10-6-20)13-16-3-1-4-17(11-16)14-23-8-2-7-21-23;2-1-3/h1-4,7-8,11,18-19,24-25H,5-6,9-10,12-15H2;1H,(H,2,3)/t18-,19+;/m1./s1.
What are the key properties of formic acid;(3S,4R)-9-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]-1-oxa-9-azaspiro[5.5]undecane-3,4-diol?
formic acid;(3S,4R)-9-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]-1-oxa-9-azaspiro[5.5]undecane-3,4-diol has a molecular weight of 403.48 g/mol, XLogP of 1.11, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for formic acid;(3S,4R)-9-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]-1-oxa-9-azaspiro[5.5]undecane-3,4-diol is sourced from PubChem (CID 166598531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).