tert-butyl 2-[[4-(4-amino-3-methoxycarbonylpyrazol-1-yl)phenyl]methyl]-7-azaspiro[3.5]nonane-7-carboxylate

C25H34N4O4 — CID 176705712

IUPACtert-butyl 2-[[4-(4-amino-3-methoxycarbonylpyrazol-1-yl)phenyl]methyl]-7-azaspiro[3.5]nonane-7-carboxylate
SMILESCOC(=O)c1nn(-c2ccc(CC3CC4(CCN(C(=O)OC(C)(C)C)CC4)C3)cc2)cc1N
InChIInChI=1S/C25H34N4O4/c1-24(2,3)33-23(31)28-11-9-25(10-12-28)14-18(15-25)13-17-5-7-19(8-6-17)29-16-20(26)21(27-29)22(30)32-4/h5-8,16,18H,9-15,26H2,1-4H3
InChIKeySZCATEGUHOXJBI-UHFFFAOYSA-N
MW454.57 g/mol
LogP4.21
Rot. Bonds4

About tert-butyl 2-[[4-(4-amino-3-methoxycarbonylpyrazol-1-yl)phenyl]methyl]-7-azaspiro[3.5]nonane-7-carboxylate

tert-butyl 2-[[4-(4-amino-3-methoxycarbonylpyrazol-1-yl)phenyl]methyl]-7-azaspiro[3.5]nonane-7-carboxylate (PubChem CID 176705712) has the molecular formula C25H34N4O4 and a molecular weight of 454.57 g/mol. Its IUPAC name is tert-butyl 2-[[4-(4-amino-3-methoxycarbonylpyrazol-1-yl)phenyl]methyl]-7-azaspiro[3.5]nonane-7-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[[4-(4-amino-3-methoxycarbonylpyrazol-1-yl)phenyl]methyl]-7-azaspiro[3.5]nonane-7-carboxylate
PubChem CID176705712
Molecular FormulaC25H34N4O4
Molecular Weight454.57 g/mol
Exact Mass454.26
IUPAC Nametert-butyl 2-[[4-(4-amino-3-methoxycarbonylpyrazol-1-yl)phenyl]methyl]-7-azaspiro[3.5]nonane-7-carboxylate
SMILESCOC(=O)c1nn(-c2ccc(CC3CC4(CCN(C(=O)OC(C)(C)C)CC4)C3)cc2)cc1N
InChIInChI=1S/C25H34N4O4/c1-24(2,3)33-23(31)28-11-9-25(10-12-28)14-18(15-25)13-17-5-7-19(8-6-17)29-16-20(26)21(27-29)22(30)32-4/h5-8,16,18H,9-15,26H2,1-4H3
InChIKeySZCATEGUHOXJBI-UHFFFAOYSA-N
XLogP4.21
TPSA99.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.57
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl 2-[[4-(4-amino-3-methoxycarbonylpyrazol-1-yl)phenyl]methyl]-7-azaspiro[3.5]nonane-7-carboxylate with MolForge

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Related Compounds

tert-butyl 2-(aminomethyl)-7-azaspiro[3.5]nonane-7-carboxylate
CID 56962135
tert-butyl 2-[4-amino-3-(2-hydroxypropan-2-yl)pyrazol-1-yl]-7-azaspiro[3.5]nonane-7-carboxylate
CID 176705364
methyl 2-[7-[(2-methylpropan-2-yl)oxycarbonyl]-7-azaspiro[3.5]nonan-2-yl]indazole-5-carboxylate
CID 176886480
methyl 4-amino-1-[4-(trifluoromethyl)phenyl]pyrazole-3-carboxylate
CID 107346344
tert-butyl 2-(2-aminoethyl)-7-azaspiro[3.5]nonane-7-carboxylate
CID 155438113
tert-butyl 2-(2-amino-5-ethylanilino)-6-azaspiro[3.4]octane-6-carboxylate
CID 159868341
methyl 8-fluoro-2-[[7-[(2-methylpropan-2-yl)oxycarbonyl]-7-azaspiro[3.5]nonan-2-yl]methyl]-3,4-dihydro-1H-isoquinoline-6-carboxylate
CID 164868549
tert-butyl 2-(4-methoxyphenyl)-7-azaspiro[3.5]nonane-7-carboxylate
CID 163836171
methyl 4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]pyridine-2-carboxylate
CID 164602310
tert-butyl (3R)-3-(hydroxymethyl)-8-azaspiro[4.5]decane-8-carboxylate
CID 124896537
tert-butyl 2-[4-(aminomethyl)phenyl]-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylate
CID 129155278
1-O'-tert-butyl 5-O-methyl 1-aminospiro[1,2-dihydroindene-3,4'-piperidine]-1',5-dicarboxylate
CID 170899546

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[4-(4-amino-3-methoxycarbonylpyrazol-1-yl)phenyl]methyl]-7-azaspiro[3.5]nonane-7-carboxylate?
The IUPAC name of tert-butyl 2-[[4-(4-amino-3-methoxycarbonylpyrazol-1-yl)phenyl]methyl]-7-azaspiro[3.5]nonane-7-carboxylate (CID 176705712) is tert-butyl 2-[[4-(4-amino-3-methoxycarbonylpyrazol-1-yl)phenyl]methyl]-7-azaspiro[3.5]nonane-7-carboxylate.
What is the SMILES notation for tert-butyl 2-[[4-(4-amino-3-methoxycarbonylpyrazol-1-yl)phenyl]methyl]-7-azaspiro[3.5]nonane-7-carboxylate?
The canonical SMILES for tert-butyl 2-[[4-(4-amino-3-methoxycarbonylpyrazol-1-yl)phenyl]methyl]-7-azaspiro[3.5]nonane-7-carboxylate is COC(=O)c1nn(-c2ccc(CC3CC4(CCN(C(=O)OC(C)(C)C)CC4)C3)cc2)cc1N.
What is the InChIKey of tert-butyl 2-[[4-(4-amino-3-methoxycarbonylpyrazol-1-yl)phenyl]methyl]-7-azaspiro[3.5]nonane-7-carboxylate?
The InChIKey is SZCATEGUHOXJBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N4O4/c1-24(2,3)33-23(31)28-11-9-25(10-12-28)14-18(15-25)13-17-5-7-19(8-6-17)29-16-20(26)21(27-29)22(30)32-4/h5-8,16,18H,9-15,26H2,1-4H3.
What are the key properties of tert-butyl 2-[[4-(4-amino-3-methoxycarbonylpyrazol-1-yl)phenyl]methyl]-7-azaspiro[3.5]nonane-7-carboxylate?
tert-butyl 2-[[4-(4-amino-3-methoxycarbonylpyrazol-1-yl)phenyl]methyl]-7-azaspiro[3.5]nonane-7-carboxylate has a molecular weight of 454.57 g/mol, XLogP of 4.21, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[4-(4-amino-3-methoxycarbonylpyrazol-1-yl)phenyl]methyl]-7-azaspiro[3.5]nonane-7-carboxylate is sourced from PubChem (CID 176705712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).