tert-butyl 2-[[2-amino-5-(4-methylphenyl)phenyl]carbamoyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate

C26H34N4O3 — CID 161235049

IUPACtert-butyl 2-[[2-amino-5-(4-methylphenyl)phenyl]carbamoyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate
SMILESCc1ccc(-c2ccc(N)c(NC(=O)N3CC4(CCN(C(=O)OC(C)(C)C)CC4)C3)c2)cc1
InChIInChI=1S/C26H34N4O3/c1-18-5-7-19(8-6-18)20-9-10-21(27)22(15-20)28-23(31)30-16-26(17-30)11-13-29(14-12-26)24(32)33-25(2,3)4/h5-10,15H,11-14,16-17,27H2,1-4H3,(H,28,31)
InChIKeyQHDWEFQECFHUNC-UHFFFAOYSA-N
MW450.58 g/mol
LogP5.11
Rot. Bonds2

About tert-butyl 2-[[2-amino-5-(4-methylphenyl)phenyl]carbamoyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate

tert-butyl 2-[[2-amino-5-(4-methylphenyl)phenyl]carbamoyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate (PubChem CID 161235049) has the molecular formula C26H34N4O3 and a molecular weight of 450.58 g/mol. Its IUPAC name is tert-butyl 2-[[2-amino-5-(4-methylphenyl)phenyl]carbamoyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[[2-amino-5-(4-methylphenyl)phenyl]carbamoyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate
PubChem CID161235049
Molecular FormulaC26H34N4O3
Molecular Weight450.58 g/mol
Exact Mass450.26
IUPAC Nametert-butyl 2-[[2-amino-5-(4-methylphenyl)phenyl]carbamoyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate
SMILESCc1ccc(-c2ccc(N)c(NC(=O)N3CC4(CCN(C(=O)OC(C)(C)C)CC4)C3)c2)cc1
InChIInChI=1S/C26H34N4O3/c1-18-5-7-19(8-6-18)20-9-10-21(27)22(15-20)28-23(31)30-16-26(17-30)11-13-29(14-12-26)24(32)33-25(2,3)4/h5-10,15H,11-14,16-17,27H2,1-4H3,(H,28,31)
InChIKeyQHDWEFQECFHUNC-UHFFFAOYSA-N
XLogP5.11
TPSA87.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.58
LogP ≤ 55.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 7-(4-amino-3-fluorobenzoyl)-2,7-diazaspiro[3.5]nonane-2-carboxylate
CID 156701343
cyclopropyl 2-[[2-amino-5-(4-methylphenyl)phenyl]carbamoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
CID 158102281
tert-butyl 2-(2-amino-5-ethylanilino)-6-azaspiro[3.4]octane-6-carboxylate
CID 159868341
tert-butyl 2-acetyl-2,7-diazaspiro[3.5]nonane-7-carboxylate;ethane
CID 176939645
tert-butyl 7-(2-aminophenyl)-2,7-diazaspiro[3.5]nonane-2-carboxylate
CID 89272008
tert-butyl 7-methyl-2,7-diazaspiro[4.4]nonane-2-carboxylate
CID 118994126
tert-butyl 4-(aminomethyl)-4-[(5-methyl-2-pyridinyl)carbamoyl]piperidine-1-carboxylate
CID 59322318
tert-butyl 4-methyl-4-[(4-methylphenyl)methoxy]piperidine-1-carboxylate
CID 103915896
tert-butyl 4-(2-amino-5-methylphenyl)piperidine-1-carboxylate
CID 172675049
tert-butyl 4-[4-amino-3-(methylamino)phenyl]piperidine-1-carboxylate
CID 156507897
tert-butyl 4-methyl-4-[(5-methyl-2-pyridinyl)methylamino]piperidine-1-carboxylate
CID 104956417
tert-butyl 2-(5-amino-4-methoxy-3-pyridinyl)-2,7-diazaspiro[3.5]nonane-7-carboxylate
CID 176564154

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[2-amino-5-(4-methylphenyl)phenyl]carbamoyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate?
The IUPAC name of tert-butyl 2-[[2-amino-5-(4-methylphenyl)phenyl]carbamoyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate (CID 161235049) is tert-butyl 2-[[2-amino-5-(4-methylphenyl)phenyl]carbamoyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate.
What is the SMILES notation for tert-butyl 2-[[2-amino-5-(4-methylphenyl)phenyl]carbamoyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate?
The canonical SMILES for tert-butyl 2-[[2-amino-5-(4-methylphenyl)phenyl]carbamoyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate is Cc1ccc(-c2ccc(N)c(NC(=O)N3CC4(CCN(C(=O)OC(C)(C)C)CC4)C3)c2)cc1.
What is the InChIKey of tert-butyl 2-[[2-amino-5-(4-methylphenyl)phenyl]carbamoyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate?
The InChIKey is QHDWEFQECFHUNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N4O3/c1-18-5-7-19(8-6-18)20-9-10-21(27)22(15-20)28-23(31)30-16-26(17-30)11-13-29(14-12-26)24(32)33-25(2,3)4/h5-10,15H,11-14,16-17,27H2,1-4H3,(H,28,31).
What are the key properties of tert-butyl 2-[[2-amino-5-(4-methylphenyl)phenyl]carbamoyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate?
tert-butyl 2-[[2-amino-5-(4-methylphenyl)phenyl]carbamoyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate has a molecular weight of 450.58 g/mol, XLogP of 5.11, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[2-amino-5-(4-methylphenyl)phenyl]carbamoyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate is sourced from PubChem (CID 161235049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).