tert-butyl 6-(5-amino-4-methyl-1-phenylpyrazol-3-yl)oxy-1-azaspiro[3.3]heptane-1-carboxylate

C21H28N4O3 — CID 90155867

IUPACtert-butyl 6-(5-amino-4-methyl-1-phenylpyrazol-3-yl)oxy-1-azaspiro[3.3]heptane-1-carboxylate
SMILESCc1c(OC2CC3(CCN3C(=O)OC(C)(C)C)C2)nn(-c2ccccc2)c1N
InChIInChI=1S/C21H28N4O3/c1-14-17(22)25(15-8-6-5-7-9-15)23-18(14)27-16-12-21(13-16)10-11-24(21)19(26)28-20(2,3)4/h5-9,16H,10-13,22H2,1-4H3
InChIKeyRHXYJIOTUGLAPB-UHFFFAOYSA-N
MW384.48 g/mol
LogP3.68
Rot. Bonds3

About tert-butyl 6-(5-amino-4-methyl-1-phenylpyrazol-3-yl)oxy-1-azaspiro[3.3]heptane-1-carboxylate

tert-butyl 6-(5-amino-4-methyl-1-phenylpyrazol-3-yl)oxy-1-azaspiro[3.3]heptane-1-carboxylate (PubChem CID 90155867) has the molecular formula C21H28N4O3 and a molecular weight of 384.48 g/mol. Its IUPAC name is tert-butyl 6-(5-amino-4-methyl-1-phenylpyrazol-3-yl)oxy-1-azaspiro[3.3]heptane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-(5-amino-4-methyl-1-phenylpyrazol-3-yl)oxy-1-azaspiro[3.3]heptane-1-carboxylate
PubChem CID90155867
Molecular FormulaC21H28N4O3
Molecular Weight384.48 g/mol
Exact Mass384.22
IUPAC Nametert-butyl 6-(5-amino-4-methyl-1-phenylpyrazol-3-yl)oxy-1-azaspiro[3.3]heptane-1-carboxylate
SMILESCc1c(OC2CC3(CCN3C(=O)OC(C)(C)C)C2)nn(-c2ccccc2)c1N
InChIInChI=1S/C21H28N4O3/c1-14-17(22)25(15-8-6-5-7-9-15)23-18(14)27-16-12-21(13-16)10-11-24(21)19(26)28-20(2,3)4/h5-9,16H,10-13,22H2,1-4H3
InChIKeyRHXYJIOTUGLAPB-UHFFFAOYSA-N
XLogP3.68
TPSA82.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl 3-[(5-amino-4-methyl-1-phenylpyrazol-3-yl)oxymethyl]-3-fluoropyrrolidine-1-carboxylate
CID 90156072
(3R,4S)-4-(5-amino-4-methyl-1-phenylpyrazol-3-yl)oxy-3-tert-butyl-3-fluoropyrrolidine-1-carboxylic acid
CID 90156231
tert-butyl 6-amino-1-azaspiro[3.3]heptane-1-carboxylate
CID 56962197
tert-butyl 7-[(3-chloro-2-pyridinyl)oxy]-4-azaspiro[2.5]octane-4-carboxylate
CID 146404981
tert-butyl 6-methylsulfonyloxy-1-azaspiro[3.3]heptane-1-carboxylate
CID 90156265
tert-butyl 7-(4-amino-2-methylphenyl)-1,7-diazaspiro[3.5]nonane-1-carboxylate
CID 142621501
1-(5-amino-4-methyl-1-phenylpyrazol-3-yl)oxy-2-methylpropan-2-ol
CID 71041362
tert-butyl 3-[5-[[5-(methoxymethyl)-2-(trifluoromethoxy)phenyl]methylcarbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]oxyazetidine-1-carboxylate
CID 90155834
tert-butyl 6-amino-1-azaspiro[3.4]octane-1-carboxylate
CID 138112241
6-methoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-1-azaspiro[3.4]octane-7-carboxylic acid
CID 21307005
tert-butyl 7-bromo-1-azaspiro[3.5]nonane-1-carboxylate
CID 155894832
1-O-tert-butyl 7-O-methyl 6-amino-1-azaspiro[3.4]octane-1,7-dicarboxylate
CID 21307053

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-(5-amino-4-methyl-1-phenylpyrazol-3-yl)oxy-1-azaspiro[3.3]heptane-1-carboxylate?
The IUPAC name of tert-butyl 6-(5-amino-4-methyl-1-phenylpyrazol-3-yl)oxy-1-azaspiro[3.3]heptane-1-carboxylate (CID 90155867) is tert-butyl 6-(5-amino-4-methyl-1-phenylpyrazol-3-yl)oxy-1-azaspiro[3.3]heptane-1-carboxylate.
What is the SMILES notation for tert-butyl 6-(5-amino-4-methyl-1-phenylpyrazol-3-yl)oxy-1-azaspiro[3.3]heptane-1-carboxylate?
The canonical SMILES for tert-butyl 6-(5-amino-4-methyl-1-phenylpyrazol-3-yl)oxy-1-azaspiro[3.3]heptane-1-carboxylate is Cc1c(OC2CC3(CCN3C(=O)OC(C)(C)C)C2)nn(-c2ccccc2)c1N.
What is the InChIKey of tert-butyl 6-(5-amino-4-methyl-1-phenylpyrazol-3-yl)oxy-1-azaspiro[3.3]heptane-1-carboxylate?
The InChIKey is RHXYJIOTUGLAPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O3/c1-14-17(22)25(15-8-6-5-7-9-15)23-18(14)27-16-12-21(13-16)10-11-24(21)19(26)28-20(2,3)4/h5-9,16H,10-13,22H2,1-4H3.
What are the key properties of tert-butyl 6-(5-amino-4-methyl-1-phenylpyrazol-3-yl)oxy-1-azaspiro[3.3]heptane-1-carboxylate?
tert-butyl 6-(5-amino-4-methyl-1-phenylpyrazol-3-yl)oxy-1-azaspiro[3.3]heptane-1-carboxylate has a molecular weight of 384.48 g/mol, XLogP of 3.68, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-(5-amino-4-methyl-1-phenylpyrazol-3-yl)oxy-1-azaspiro[3.3]heptane-1-carboxylate is sourced from PubChem (CID 90155867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).