tert-butyl 9-(4-amino-5-methoxy-2-methylphenyl)-3,9-diazaspiro[5.5]undecane-3-carboxylate

C22H35N3O3 — CID 167272919

IUPACtert-butyl 9-(4-amino-5-methoxy-2-methylphenyl)-3,9-diazaspiro[5.5]undecane-3-carboxylate
SMILESCOc1cc(N2CCC3(CCN(C(=O)OC(C)(C)C)CC3)CC2)c(C)cc1N
InChIInChI=1S/C22H35N3O3/c1-16-14-17(23)19(27-5)15-18(16)24-10-6-22(7-11-24)8-12-25(13-9-22)20(26)28-21(2,3)4/h14-15H,6-13,23H2,1-5H3
InChIKeyUZYRQTYFVYIYCT-UHFFFAOYSA-N
MW389.54 g/mol
LogP4.20
Rot. Bonds2

About tert-butyl 9-(4-amino-5-methoxy-2-methylphenyl)-3,9-diazaspiro[5.5]undecane-3-carboxylate

tert-butyl 9-(4-amino-5-methoxy-2-methylphenyl)-3,9-diazaspiro[5.5]undecane-3-carboxylate (PubChem CID 167272919) has the molecular formula C22H35N3O3 and a molecular weight of 389.54 g/mol. Its IUPAC name is tert-butyl 9-(4-amino-5-methoxy-2-methylphenyl)-3,9-diazaspiro[5.5]undecane-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 9-(4-amino-5-methoxy-2-methylphenyl)-3,9-diazaspiro[5.5]undecane-3-carboxylate
PubChem CID167272919
Molecular FormulaC22H35N3O3
Molecular Weight389.54 g/mol
Exact Mass389.27
IUPAC Nametert-butyl 9-(4-amino-5-methoxy-2-methylphenyl)-3,9-diazaspiro[5.5]undecane-3-carboxylate
SMILESCOc1cc(N2CCC3(CCN(C(=O)OC(C)(C)C)CC3)CC2)c(C)cc1N
InChIInChI=1S/C22H35N3O3/c1-16-14-17(23)19(27-5)15-18(16)24-10-6-22(7-11-24)8-12-25(13-9-22)20(26)28-21(2,3)4/h14-15H,6-13,23H2,1-5H3
InChIKeyUZYRQTYFVYIYCT-UHFFFAOYSA-N
XLogP4.20
TPSA68.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.54
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-(4-amino-5-fluoro-2-methylphenyl)piperazine-1-carboxylate
CID 86725408
tert-butyl 3-[3-(5-methoxy-2-methyl-4-nitrophenyl)-3,9-diazaspiro[5.5]undecan-9-yl]azetidine-1-carboxylate
CID 164853522
tert-butyl 6-azaspiro[2.5]octane-6-carboxylate;methane
CID 177036398
tert-butyl 4-[1-(4-amino-5-ethoxy-2-methylphenyl)piperidin-4-yl]piperazine-1-carboxylate
CID 163939977
tert-butyl 2-(5-amino-4-methoxy-3-pyridinyl)-2,7-diazaspiro[3.5]nonane-7-carboxylate
CID 176564154
tert-butyl 9-amino-9-(trifluoromethyl)-3-azaspiro[5.5]undecane-3-carboxylate
CID 155894204
tert-butyl 7-azaspiro[3.5]nonane-7-carboxylate
CID 130609664
tert-butyl (3S)-6-amino-5-methoxy-2-oxospiro[1H-indole-3,3'-pyrrolidine]-1'-carboxylate
CID 126455566
tert-butyl 9-(4-hydroxyphenyl)-3,9-diazaspiro[5.5]undecane-3-carboxylate
CID 170979647
tert-butyl 7-(2-aminophenyl)-2,7-diazaspiro[3.5]nonane-2-carboxylate
CID 89272008
tert-butyl 9-hydroxy-9-methyl-3-azaspiro[5.5]undecane-3-carboxylate
CID 155893365
tert-butyl N-[7-(4-amino-2-ethyl-5-methoxyphenyl)-7-azaspiro[3.5]nonan-2-yl]-N-methylcarbamate
CID 167273532

Frequently Asked Questions

What is the IUPAC name of tert-butyl 9-(4-amino-5-methoxy-2-methylphenyl)-3,9-diazaspiro[5.5]undecane-3-carboxylate?
The IUPAC name of tert-butyl 9-(4-amino-5-methoxy-2-methylphenyl)-3,9-diazaspiro[5.5]undecane-3-carboxylate (CID 167272919) is tert-butyl 9-(4-amino-5-methoxy-2-methylphenyl)-3,9-diazaspiro[5.5]undecane-3-carboxylate.
What is the SMILES notation for tert-butyl 9-(4-amino-5-methoxy-2-methylphenyl)-3,9-diazaspiro[5.5]undecane-3-carboxylate?
The canonical SMILES for tert-butyl 9-(4-amino-5-methoxy-2-methylphenyl)-3,9-diazaspiro[5.5]undecane-3-carboxylate is COc1cc(N2CCC3(CCN(C(=O)OC(C)(C)C)CC3)CC2)c(C)cc1N.
What is the InChIKey of tert-butyl 9-(4-amino-5-methoxy-2-methylphenyl)-3,9-diazaspiro[5.5]undecane-3-carboxylate?
The InChIKey is UZYRQTYFVYIYCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35N3O3/c1-16-14-17(23)19(27-5)15-18(16)24-10-6-22(7-11-24)8-12-25(13-9-22)20(26)28-21(2,3)4/h14-15H,6-13,23H2,1-5H3.
What are the key properties of tert-butyl 9-(4-amino-5-methoxy-2-methylphenyl)-3,9-diazaspiro[5.5]undecane-3-carboxylate?
tert-butyl 9-(4-amino-5-methoxy-2-methylphenyl)-3,9-diazaspiro[5.5]undecane-3-carboxylate has a molecular weight of 389.54 g/mol, XLogP of 4.20, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 9-(4-amino-5-methoxy-2-methylphenyl)-3,9-diazaspiro[5.5]undecane-3-carboxylate is sourced from PubChem (CID 167272919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).