tert-butyl 2-(6-amino-5-nitro-2-pyridinyl)-2,7-diazaspiro[3.5]nonane-7-carboxylate

C17H25N5O4 — CID 169033421

IUPACtert-butyl 2-(6-amino-5-nitro-2-pyridinyl)-2,7-diazaspiro[3.5]nonane-7-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CC1)CN(c1ccc([N+](=O)[O-])c(N)n1)C2
InChIInChI=1S/C17H25N5O4/c1-16(2,3)26-15(23)20-8-6-17(7-9-20)10-21(11-17)13-5-4-12(22(24)25)14(18)19-13/h4-5H,6-11H2,1-3H3,(H2,18,19)
InChIKeyCNSFCNDECNVXMD-UHFFFAOYSA-N
MW363.42 g/mol
LogP2.41
Rot. Bonds2

About tert-butyl 2-(6-amino-5-nitro-2-pyridinyl)-2,7-diazaspiro[3.5]nonane-7-carboxylate

tert-butyl 2-(6-amino-5-nitro-2-pyridinyl)-2,7-diazaspiro[3.5]nonane-7-carboxylate (PubChem CID 169033421) has the molecular formula C17H25N5O4 and a molecular weight of 363.42 g/mol. Its IUPAC name is tert-butyl 2-(6-amino-5-nitro-2-pyridinyl)-2,7-diazaspiro[3.5]nonane-7-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(6-amino-5-nitro-2-pyridinyl)-2,7-diazaspiro[3.5]nonane-7-carboxylate
PubChem CID169033421
Molecular FormulaC17H25N5O4
Molecular Weight363.42 g/mol
Exact Mass363.19
IUPAC Nametert-butyl 2-(6-amino-5-nitro-2-pyridinyl)-2,7-diazaspiro[3.5]nonane-7-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CC1)CN(c1ccc([N+](=O)[O-])c(N)n1)C2
InChIInChI=1S/C17H25N5O4/c1-16(2,3)26-15(23)20-8-6-17(7-9-20)10-21(11-17)13-5-4-12(22(24)25)14(18)19-13/h4-5H,6-11H2,1-3H3,(H2,18,19)
InChIKeyCNSFCNDECNVXMD-UHFFFAOYSA-N
XLogP2.41
TPSA114.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.42
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (1R,4R)-5-(6-amino-5-nitro-2-pyridinyl)-2,5-diazabicyclo[2.2.2]octane-2-carboxylate
CID 169033535
CID 89265211
CID 89265211
1-(6-amino-5-nitro-2-pyridinyl)-4-methylazepan-4-ol
CID 107407553
tert-butyl 2-[1-(6-nitro-3-pyridinyl)piperidine-4-carbonyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate
CID 162681796
tert-butyl 7-(3-amino-6-chloropyridazin-4-yl)-2,7-diazaspiro[3.5]nonane-2-carboxylate
CID 168901631
tert-butyl 2-(5-amino-4-methoxy-3-pyridinyl)-2,7-diazaspiro[3.5]nonane-7-carboxylate
CID 176564154
tert-butyl 2-[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate
CID 165130455
tert-butyl 7-(3-fluoro-5-nitro-2-pyridinyl)-2,7-diazaspiro[3.5]nonane-2-carboxylate
CID 166472130
tert-butyl 2-[5-(aminomethyl)-2-nitroanilino]-6-azaspiro[3.4]octane-6-carboxylate
CID 153426279
1-(6-amino-5-nitro-2-pyridinyl)pyrrolidine-3-carboxylic acid
CID 79825655
tert-butyl 7-(2-aminophenyl)-2,7-diazaspiro[3.5]nonane-2-carboxylate
CID 89272008
tert-butyl 4-(3-nitro-2-pyridinyl)-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate
CID 134394499

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(6-amino-5-nitro-2-pyridinyl)-2,7-diazaspiro[3.5]nonane-7-carboxylate?
The IUPAC name of tert-butyl 2-(6-amino-5-nitro-2-pyridinyl)-2,7-diazaspiro[3.5]nonane-7-carboxylate (CID 169033421) is tert-butyl 2-(6-amino-5-nitro-2-pyridinyl)-2,7-diazaspiro[3.5]nonane-7-carboxylate.
What is the SMILES notation for tert-butyl 2-(6-amino-5-nitro-2-pyridinyl)-2,7-diazaspiro[3.5]nonane-7-carboxylate?
The canonical SMILES for tert-butyl 2-(6-amino-5-nitro-2-pyridinyl)-2,7-diazaspiro[3.5]nonane-7-carboxylate is CC(C)(C)OC(=O)N1CCC2(CC1)CN(c1ccc([N+](=O)[O-])c(N)n1)C2.
What is the InChIKey of tert-butyl 2-(6-amino-5-nitro-2-pyridinyl)-2,7-diazaspiro[3.5]nonane-7-carboxylate?
The InChIKey is CNSFCNDECNVXMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N5O4/c1-16(2,3)26-15(23)20-8-6-17(7-9-20)10-21(11-17)13-5-4-12(22(24)25)14(18)19-13/h4-5H,6-11H2,1-3H3,(H2,18,19).
What are the key properties of tert-butyl 2-(6-amino-5-nitro-2-pyridinyl)-2,7-diazaspiro[3.5]nonane-7-carboxylate?
tert-butyl 2-(6-amino-5-nitro-2-pyridinyl)-2,7-diazaspiro[3.5]nonane-7-carboxylate has a molecular weight of 363.42 g/mol, XLogP of 2.41, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(6-amino-5-nitro-2-pyridinyl)-2,7-diazaspiro[3.5]nonane-7-carboxylate is sourced from PubChem (CID 169033421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).