tert-butyl 7-(2-aminophenyl)-2,7-diazaspiro[3.5]nonane-2-carboxylate

C18H27N3O2 — CID 89272008

IUPACtert-butyl 7-(2-aminophenyl)-2,7-diazaspiro[3.5]nonane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2(CCN(c3ccccc3N)CC2)C1
InChIInChI=1S/C18H27N3O2/c1-17(2,3)23-16(22)21-12-18(13-21)8-10-20(11-9-18)15-7-5-4-6-14(15)19/h4-7H,8-13,19H2,1-3H3
InChIKeyZIEBWCHEDSOUFX-UHFFFAOYSA-N
MW317.43 g/mol
LogP3.11
Rot. Bonds1

About tert-butyl 7-(2-aminophenyl)-2,7-diazaspiro[3.5]nonane-2-carboxylate

tert-butyl 7-(2-aminophenyl)-2,7-diazaspiro[3.5]nonane-2-carboxylate (PubChem CID 89272008) has the molecular formula C18H27N3O2 and a molecular weight of 317.43 g/mol. Its IUPAC name is tert-butyl 7-(2-aminophenyl)-2,7-diazaspiro[3.5]nonane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-(2-aminophenyl)-2,7-diazaspiro[3.5]nonane-2-carboxylate
PubChem CID89272008
Molecular FormulaC18H27N3O2
Molecular Weight317.43 g/mol
Exact Mass317.21
IUPAC Nametert-butyl 7-(2-aminophenyl)-2,7-diazaspiro[3.5]nonane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2(CCN(c3ccccc3N)CC2)C1
InChIInChI=1S/C18H27N3O2/c1-17(2,3)23-16(22)21-12-18(13-21)8-10-20(11-9-18)15-7-5-4-6-14(15)19/h4-7H,8-13,19H2,1-3H3
InChIKeyZIEBWCHEDSOUFX-UHFFFAOYSA-N
XLogP3.11
TPSA58.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.43
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 7-(3-amino-6-chloropyridazin-4-yl)-2,7-diazaspiro[3.5]nonane-2-carboxylate
CID 168901631
tert-butyl 7-(4-chloro-2-methylsulfonylphenyl)-2,7-diazaspiro[3.5]nonane-2-carboxylate
CID 169105284
tert-butyl 4-(3-amino-2-methylphenyl)piperazine-1-carboxylate
CID 114518325
tert-butyl 6-(2-cyanophenyl)-2,6-diazaspiro[3.3]heptane-2-carboxylate
CID 102596667
tert-butyl 7-(4-amino-3-fluorobenzoyl)-2,7-diazaspiro[3.5]nonane-2-carboxylate
CID 156701343
tert-butyl 6-(aminomethyl)-6-phenyl-2-azaspiro[3.3]heptane-2-carboxylate;hydrochloride
CID 138039778
tert-butyl 8-isoquinolin-4-yl-2,8-diazaspiro[4.5]decane-2-carboxylate
CID 134145695
tert-butyl 8-(6-amino-3-pyridinyl)-2,8-diazaspiro[4.5]decane-2-carboxylate
CID 170040628
tert-butyl (5R)-2-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]-2,7-diazaspiro[4.5]decane-7-carboxylate
CID 143469921
2-[(2-methylpropan-2-yl)oxycarbonyl]-2,7-diazaspiro[3.4]octane-7-carboxylic acid
CID 123916808
tert-butyl 2-acetyl-2,7-diazaspiro[3.5]nonane-7-carboxylate;ethane
CID 176939645
tert-butyl 6-(4-phenylphenyl)-2,6-diazaspiro[3.3]heptane-2-carboxylate
CID 102596666

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-(2-aminophenyl)-2,7-diazaspiro[3.5]nonane-2-carboxylate?
The IUPAC name of tert-butyl 7-(2-aminophenyl)-2,7-diazaspiro[3.5]nonane-2-carboxylate (CID 89272008) is tert-butyl 7-(2-aminophenyl)-2,7-diazaspiro[3.5]nonane-2-carboxylate.
What is the SMILES notation for tert-butyl 7-(2-aminophenyl)-2,7-diazaspiro[3.5]nonane-2-carboxylate?
The canonical SMILES for tert-butyl 7-(2-aminophenyl)-2,7-diazaspiro[3.5]nonane-2-carboxylate is CC(C)(C)OC(=O)N1CC2(CCN(c3ccccc3N)CC2)C1.
What is the InChIKey of tert-butyl 7-(2-aminophenyl)-2,7-diazaspiro[3.5]nonane-2-carboxylate?
The InChIKey is ZIEBWCHEDSOUFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O2/c1-17(2,3)23-16(22)21-12-18(13-21)8-10-20(11-9-18)15-7-5-4-6-14(15)19/h4-7H,8-13,19H2,1-3H3.
What are the key properties of tert-butyl 7-(2-aminophenyl)-2,7-diazaspiro[3.5]nonane-2-carboxylate?
tert-butyl 7-(2-aminophenyl)-2,7-diazaspiro[3.5]nonane-2-carboxylate has a molecular weight of 317.43 g/mol, XLogP of 3.11, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-(2-aminophenyl)-2,7-diazaspiro[3.5]nonane-2-carboxylate is sourced from PubChem (CID 89272008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).