tert-butyl 6-[3-[methoxy(methyl)carbamoyl]-4-nitropyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate

C17H25N5O6 — CID 135341976

IUPACtert-butyl 6-[3-[methoxy(methyl)carbamoyl]-4-nitropyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate
SMILESCON(C)C(=O)c1nn(C2CC3(C2)CN(C(=O)OC(C)(C)C)C3)cc1[N+](=O)[O-]
InChIInChI=1S/C17H25N5O6/c1-16(2,3)28-15(24)20-9-17(10-20)6-11(7-17)21-8-12(22(25)26)13(18-21)14(23)19(4)27-5/h8,11H,6-7,9-10H2,1-5H3
InChIKeyYODLROWDYFBZIW-UHFFFAOYSA-N
MW395.42 g/mol
LogP2.00
Rot. Bonds4

About tert-butyl 6-[3-[methoxy(methyl)carbamoyl]-4-nitropyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate

tert-butyl 6-[3-[methoxy(methyl)carbamoyl]-4-nitropyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate (PubChem CID 135341976) has the molecular formula C17H25N5O6 and a molecular weight of 395.42 g/mol. Its IUPAC name is tert-butyl 6-[3-[methoxy(methyl)carbamoyl]-4-nitropyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-[3-[methoxy(methyl)carbamoyl]-4-nitropyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate
PubChem CID135341976
Molecular FormulaC17H25N5O6
Molecular Weight395.42 g/mol
Exact Mass395.18
IUPAC Nametert-butyl 6-[3-[methoxy(methyl)carbamoyl]-4-nitropyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate
SMILESCON(C)C(=O)c1nn(C2CC3(C2)CN(C(=O)OC(C)(C)C)C3)cc1[N+](=O)[O-]
InChIInChI=1S/C17H25N5O6/c1-16(2,3)28-15(24)20-9-17(10-20)6-11(7-17)21-8-12(22(25)26)13(18-21)14(23)19(4)27-5/h8,11H,6-7,9-10H2,1-5H3
InChIKeyYODLROWDYFBZIW-UHFFFAOYSA-N
XLogP2.00
TPSA120.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.42
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 6-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate
CID 171533050
tert-butyl 6-(3-ethyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptane-2-carboxylate
CID 170565838
tert-butyl 4-(3-ethoxy-4-nitropyrazol-1-yl)piperidine-1-carboxylate
CID 171524613
tert-butyl 4-[3-(ethoxycarbonylamino)-4-nitropyrazol-1-yl]piperidine-1-carboxylate
CID 122604704
tert-butyl 6-(2,5-dimethoxy-4-nitrophenyl)-2,6-diazaspiro[3.3]heptane-2-carboxylate
CID 178015628
tert-butyl 6-[methyl(sulfamoyl)amino]-2-azaspiro[3.3]heptane-2-carboxylate
CID 163275541
methyl 2-[7-[(2-methylpropan-2-yl)oxycarbonyl]-7-azaspiro[3.5]nonan-2-yl]indazole-5-carboxylate
CID 176886480
tert-butyl 2-[4-amino-3-(2-hydroxypropan-2-yl)pyrazol-1-yl]-7-azaspiro[3.5]nonane-7-carboxylate
CID 176705364
tert-butyl 6-(1,3-dioxoisoindol-2-yl)-2-azaspiro[3.3]heptane-2-carboxylate
CID 126709894
tert-butyl 6-(5-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptane-2-carboxylate
CID 162746105
tert-butyl 2-(6-amino-5-nitro-2-pyridinyl)-2,7-diazaspiro[3.5]nonane-7-carboxylate
CID 169033421
tert-butyl 2-(4-iodopyrazol-1-yl)-7-azaspiro[3.5]nonane-7-carboxylate
CID 71240153

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[3-[methoxy(methyl)carbamoyl]-4-nitropyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate?
The IUPAC name of tert-butyl 6-[3-[methoxy(methyl)carbamoyl]-4-nitropyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate (CID 135341976) is tert-butyl 6-[3-[methoxy(methyl)carbamoyl]-4-nitropyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate.
What is the SMILES notation for tert-butyl 6-[3-[methoxy(methyl)carbamoyl]-4-nitropyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate?
The canonical SMILES for tert-butyl 6-[3-[methoxy(methyl)carbamoyl]-4-nitropyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate is CON(C)C(=O)c1nn(C2CC3(C2)CN(C(=O)OC(C)(C)C)C3)cc1[N+](=O)[O-].
What is the InChIKey of tert-butyl 6-[3-[methoxy(methyl)carbamoyl]-4-nitropyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate?
The InChIKey is YODLROWDYFBZIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N5O6/c1-16(2,3)28-15(24)20-9-17(10-20)6-11(7-17)21-8-12(22(25)26)13(18-21)14(23)19(4)27-5/h8,11H,6-7,9-10H2,1-5H3.
What are the key properties of tert-butyl 6-[3-[methoxy(methyl)carbamoyl]-4-nitropyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate?
tert-butyl 6-[3-[methoxy(methyl)carbamoyl]-4-nitropyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate has a molecular weight of 395.42 g/mol, XLogP of 2.00, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-[3-[methoxy(methyl)carbamoyl]-4-nitropyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate is sourced from PubChem (CID 135341976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).