tert-butyl 3-(6-amino-3-pyridinyl)-2-oxo-1-oxa-3,9-diazaspiro[4.6]undecane-9-carboxylate;tert-butyl 3-(6-nitro-3-pyridinyl)-2-oxo-1-oxa-3,9-diazaspiro[4.6]undecane-9-carboxylate

C36H50N8O10 — CID 161410421

IUPACtert-butyl 3-(6-amino-3-pyridinyl)-2-oxo-1-oxa-3,9-diazaspiro[4.6]undecane-9-carboxylate;tert-butyl 3-(6-nitro-3-pyridinyl)-2-oxo-1-oxa-3,9-diazaspiro[4.6]undecane-9-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC2(CC1)CN(c1ccc(N)nc1)C(=O)O2.CC(C)(C)OC(=O)N1CCCC2(CC1)CN(c1ccc([N+](=O)[O-])nc1)C(=O)O2
InChIInChI=1S/C18H24N4O6.C18H26N4O4/c1-17(2,3)27-15(23)20-9-4-7-18(8-10-20)12-21(16(24)28-18)13-5-6-14(19-11-13)22(25)26;1-17(2,3)25-15(23)21-9-4-7-18(8-10-21)12-22(16(24)26-18)13-5-6-14(19)20-11-13/h5-6,11H,4,7-10,12H2,1-3H3;5-6,11H,4,7-10,12H2,1-3H3,(H2,19,20)
InChIKeyVVJWYUMLCGTYCZ-UHFFFAOYSA-N
MW754.84 g/mol
LogP5.89
Rot. Bonds3

About tert-butyl 3-(6-amino-3-pyridinyl)-2-oxo-1-oxa-3,9-diazaspiro[4.6]undecane-9-carboxylate;tert-butyl 3-(6-nitro-3-pyridinyl)-2-oxo-1-oxa-3,9-diazaspiro[4.6]undecane-9-carboxylate

tert-butyl 3-(6-amino-3-pyridinyl)-2-oxo-1-oxa-3,9-diazaspiro[4.6]undecane-9-carboxylate;tert-butyl 3-(6-nitro-3-pyridinyl)-2-oxo-1-oxa-3,9-diazaspiro[4.6]undecane-9-carboxylate (PubChem CID 161410421) has the molecular formula C36H50N8O10 and a molecular weight of 754.84 g/mol. Its IUPAC name is tert-butyl 3-(6-amino-3-pyridinyl)-2-oxo-1-oxa-3,9-diazaspiro[4.6]undecane-9-carboxylate;tert-butyl 3-(6-nitro-3-pyridinyl)-2-oxo-1-oxa-3,9-diazaspiro[4.6]undecane-9-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(6-amino-3-pyridinyl)-2-oxo-1-oxa-3,9-diazaspiro[4.6]undecane-9-carboxylate;tert-butyl 3-(6-nitro-3-pyridinyl)-2-oxo-1-oxa-3,9-diazaspiro[4.6]undecane-9-carboxylate
PubChem CID161410421
Molecular FormulaC36H50N8O10
Molecular Weight754.84 g/mol
Exact Mass754.36
IUPAC Nametert-butyl 3-(6-amino-3-pyridinyl)-2-oxo-1-oxa-3,9-diazaspiro[4.6]undecane-9-carboxylate;tert-butyl 3-(6-nitro-3-pyridinyl)-2-oxo-1-oxa-3,9-diazaspiro[4.6]undecane-9-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC2(CC1)CN(c1ccc(N)nc1)C(=O)O2.CC(C)(C)OC(=O)N1CCCC2(CC1)CN(c1ccc([N+](=O)[O-])nc1)C(=O)O2
InChIInChI=1S/C18H24N4O6.C18H26N4O4/c1-17(2,3)27-15(23)20-9-4-7-18(8-10-20)12-21(16(24)28-18)13-5-6-14(19-11-13)22(25)26;1-17(2,3)25-15(23)21-9-4-7-18(8-10-21)12-22(16(24)26-18)13-5-6-14(19)20-11-13/h5-6,11H,4,7-10,12H2,1-3H3;5-6,11H,4,7-10,12H2,1-3H3,(H2,19,20)
InChIKeyVVJWYUMLCGTYCZ-UHFFFAOYSA-N
XLogP5.89
TPSA213.10 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds3
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500754.84
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze tert-butyl 3-(6-amino-3-pyridinyl)-2-oxo-1-oxa-3,9-diazaspiro[4.6]undecane-9-carboxylate;tert-butyl 3-(6-nitro-3-pyridinyl)-2-oxo-1-oxa-3,9-diazaspiro[4.6]undecane-9-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

3-(6-nitro-3-pyridinyl)-2-oxo-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxylic acid
CID 141312527
tert-butyl 4-(6-amino-3-pyridinyl)piperazine-1-carboxylate;tert-butyl 4-(6-nitro-3-pyridinyl)piperazine-1-carboxylate
CID 158946312
tert-butyl 2-[1-(6-nitro-3-pyridinyl)piperidine-4-carbonyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate
CID 162681796
tert-butyl 8-(6-amino-3-pyridinyl)-2,8-diazaspiro[4.5]decane-2-carboxylate
CID 170040628
tert-butyl 4-[(6-nitro-3-pyridinyl)sulfonyl]piperazine-1-carboxylate
CID 167374586
tert-butyl 7-(6-amino-3-pyridinyl)-6-oxo-1,7-diazaspiro[4.4]nonane-1-carboxylate
CID 67354954
CID 169205520
CID 169205520
tert-butyl 4-(6-amino-3-pyridinyl)-3,3-dimethylpiperazine-1-carboxylate
CID 86683762
tert-butyl 2-oxo-1-oxa-9-azaspiro[5.5]undecane-9-carboxylate
CID 22975821
tert-butyl (2R)-6-nitro-4-oxospiro[3H-chromene-2,3'-piperidine]-1'-carboxylate
CID 125451783
tert-butyl 3-(6-nitro-3-pyridinyl)-2-oxo-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 67355839
tert-butyl (5R)-6-(6-nitro-3-pyridinyl)-3,6-diazabicyclo[3.2.1]octane-3-carboxylate
CID 155613036

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(6-amino-3-pyridinyl)-2-oxo-1-oxa-3,9-diazaspiro[4.6]undecane-9-carboxylate;tert-butyl 3-(6-nitro-3-pyridinyl)-2-oxo-1-oxa-3,9-diazaspiro[4.6]undecane-9-carboxylate?
The IUPAC name of tert-butyl 3-(6-amino-3-pyridinyl)-2-oxo-1-oxa-3,9-diazaspiro[4.6]undecane-9-carboxylate;tert-butyl 3-(6-nitro-3-pyridinyl)-2-oxo-1-oxa-3,9-diazaspiro[4.6]undecane-9-carboxylate (CID 161410421) is tert-butyl 3-(6-amino-3-pyridinyl)-2-oxo-1-oxa-3,9-diazaspiro[4.6]undecane-9-carboxylate;tert-butyl 3-(6-nitro-3-pyridinyl)-2-oxo-1-oxa-3,9-diazaspiro[4.6]undecane-9-carboxylate.
What is the SMILES notation for tert-butyl 3-(6-amino-3-pyridinyl)-2-oxo-1-oxa-3,9-diazaspiro[4.6]undecane-9-carboxylate;tert-butyl 3-(6-nitro-3-pyridinyl)-2-oxo-1-oxa-3,9-diazaspiro[4.6]undecane-9-carboxylate?
The canonical SMILES for tert-butyl 3-(6-amino-3-pyridinyl)-2-oxo-1-oxa-3,9-diazaspiro[4.6]undecane-9-carboxylate;tert-butyl 3-(6-nitro-3-pyridinyl)-2-oxo-1-oxa-3,9-diazaspiro[4.6]undecane-9-carboxylate is CC(C)(C)OC(=O)N1CCCC2(CC1)CN(c1ccc(N)nc1)C(=O)O2.CC(C)(C)OC(=O)N1CCCC2(CC1)CN(c1ccc([N+](=O)[O-])nc1)C(=O)O2.
What is the InChIKey of tert-butyl 3-(6-amino-3-pyridinyl)-2-oxo-1-oxa-3,9-diazaspiro[4.6]undecane-9-carboxylate;tert-butyl 3-(6-nitro-3-pyridinyl)-2-oxo-1-oxa-3,9-diazaspiro[4.6]undecane-9-carboxylate?
The InChIKey is VVJWYUMLCGTYCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O6.C18H26N4O4/c1-17(2,3)27-15(23)20-9-4-7-18(8-10-20)12-21(16(24)28-18)13-5-6-14(19-11-13)22(25)26;1-17(2,3)25-15(23)21-9-4-7-18(8-10-21)12-22(16(24)26-18)13-5-6-14(19)20-11-13/h5-6,11H,4,7-10,12H2,1-3H3;5-6,11H,4,7-10,12H2,1-3H3,(H2,19,20).
What are the key properties of tert-butyl 3-(6-amino-3-pyridinyl)-2-oxo-1-oxa-3,9-diazaspiro[4.6]undecane-9-carboxylate;tert-butyl 3-(6-nitro-3-pyridinyl)-2-oxo-1-oxa-3,9-diazaspiro[4.6]undecane-9-carboxylate?
tert-butyl 3-(6-amino-3-pyridinyl)-2-oxo-1-oxa-3,9-diazaspiro[4.6]undecane-9-carboxylate;tert-butyl 3-(6-nitro-3-pyridinyl)-2-oxo-1-oxa-3,9-diazaspiro[4.6]undecane-9-carboxylate has a molecular weight of 754.84 g/mol, XLogP of 5.89, 3 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(6-amino-3-pyridinyl)-2-oxo-1-oxa-3,9-diazaspiro[4.6]undecane-9-carboxylate;tert-butyl 3-(6-nitro-3-pyridinyl)-2-oxo-1-oxa-3,9-diazaspiro[4.6]undecane-9-carboxylate is sourced from PubChem (CID 161410421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).