dipotassium;tert-butyl N-[7-(4-nitrophenyl)-7-azaspiro[3.5]nonan-2-yl]carbamate;tert-butyl N-spiro[3.5]nonan-2-ylcarbamate;1-fluoro-4-nitrobenzene;hydride;oxido formate

C40H58FK2N5O11 — CID 163965621

IUPACdipotassium;tert-butyl N-[7-(4-nitrophenyl)-7-azaspiro[3.5]nonan-2-yl]carbamate;tert-butyl N-spiro[3.5]nonan-2-ylcarbamate;1-fluoro-4-nitrobenzene;hydride;oxido formate
SMILESCC(C)(C)OC(=O)NC1CC2(CCCCC2)C1.CC(C)(C)OC(=O)NC1CC2(CCN(c3ccc([N+](=O)[O-])cc3)CC2)C1.O=CO[O-].O=[N+]([O-])c1ccc(F)cc1.[H-].[K+].[K+]
InChIInChI=1S/C19H27N3O4.C14H25NO2.C6H4FNO2.CH2O3.2K.H/c1-18(2,3)26-17(23)20-14-12-19(13-14)8-10-21(11-9-19)15-4-6-16(7-5-15)22(24)25;1-13(2,3)17-12(16)15-11-9-14(10-11)7-5-4-6-8-14;7-5-1-3-6(4-2-5)8(9)10;2-1-4-3;;;/h4-7,14H,8-13H2,1-3H3,(H,20,23);11H,4-10H2,1-3H3,(H,15,16);1-4H;1,3H;;;/q;;;;2*+1;-1/p-1
InChIKeyUNQWECWNXVVQAS-UHFFFAOYSA-M
MW882.12 g/mol
LogP1.78
Rot. Bonds6

About dipotassium;tert-butyl N-[7-(4-nitrophenyl)-7-azaspiro[3.5]nonan-2-yl]carbamate;tert-butyl N-spiro[3.5]nonan-2-ylcarbamate;1-fluoro-4-nitrobenzene;hydride;oxido formate

dipotassium;tert-butyl N-[7-(4-nitrophenyl)-7-azaspiro[3.5]nonan-2-yl]carbamate;tert-butyl N-spiro[3.5]nonan-2-ylcarbamate;1-fluoro-4-nitrobenzene;hydride;oxido formate (PubChem CID 163965621) has the molecular formula C40H58FK2N5O11 and a molecular weight of 882.12 g/mol. Its IUPAC name is dipotassium;tert-butyl N-[7-(4-nitrophenyl)-7-azaspiro[3.5]nonan-2-yl]carbamate;tert-butyl N-spiro[3.5]nonan-2-ylcarbamate;1-fluoro-4-nitrobenzene;hydride;oxido formate.

Molecular Properties

Compound Namedipotassium;tert-butyl N-[7-(4-nitrophenyl)-7-azaspiro[3.5]nonan-2-yl]carbamate;tert-butyl N-spiro[3.5]nonan-2-ylcarbamate;1-fluoro-4-nitrobenzene;hydride;oxido formate
PubChem CID163965621
Molecular FormulaC40H58FK2N5O11
Molecular Weight882.12 g/mol
Exact Mass881.34
IUPAC Namedipotassium;tert-butyl N-[7-(4-nitrophenyl)-7-azaspiro[3.5]nonan-2-yl]carbamate;tert-butyl N-spiro[3.5]nonan-2-ylcarbamate;1-fluoro-4-nitrobenzene;hydride;oxido formate
SMILESCC(C)(C)OC(=O)NC1CC2(CCCCC2)C1.CC(C)(C)OC(=O)NC1CC2(CCN(c3ccc([N+](=O)[O-])cc3)CC2)C1.O=CO[O-].O=[N+]([O-])c1ccc(F)cc1.[H-].[K+].[K+]
InChIInChI=1S/C19H27N3O4.C14H25NO2.C6H4FNO2.CH2O3.2K.H/c1-18(2,3)26-17(23)20-14-12-19(13-14)8-10-21(11-9-19)15-4-6-16(7-5-15)22(24)25;1-13(2,3)17-12(16)15-11-9-14(10-11)7-5-4-6-8-14;7-5-1-3-6(4-2-5)8(9)10;2-1-4-3;;;/h4-7,14H,8-13H2,1-3H3,(H,20,23);11H,4-10H2,1-3H3,(H,15,16);1-4H;1,3H;;;/q;;;;2*+1;-1/p-1
InChIKeyUNQWECWNXVVQAS-UHFFFAOYSA-M
XLogP1.78
TPSA215.54 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500882.12
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dipotassium;tert-butyl N-[7-(4-nitrophenyl)-7-azaspiro[3.5]nonan-2-yl]carbamate;tert-butyl N-spiro[3.5]nonan-2-ylcarbamate;1-fluoro-4-nitrobenzene;hydride;oxido formate?
The IUPAC name of dipotassium;tert-butyl N-[7-(4-nitrophenyl)-7-azaspiro[3.5]nonan-2-yl]carbamate;tert-butyl N-spiro[3.5]nonan-2-ylcarbamate;1-fluoro-4-nitrobenzene;hydride;oxido formate (CID 163965621) is dipotassium;tert-butyl N-[7-(4-nitrophenyl)-7-azaspiro[3.5]nonan-2-yl]carbamate;tert-butyl N-spiro[3.5]nonan-2-ylcarbamate;1-fluoro-4-nitrobenzene;hydride;oxido formate.
What is the SMILES notation for dipotassium;tert-butyl N-[7-(4-nitrophenyl)-7-azaspiro[3.5]nonan-2-yl]carbamate;tert-butyl N-spiro[3.5]nonan-2-ylcarbamate;1-fluoro-4-nitrobenzene;hydride;oxido formate?
The canonical SMILES for dipotassium;tert-butyl N-[7-(4-nitrophenyl)-7-azaspiro[3.5]nonan-2-yl]carbamate;tert-butyl N-spiro[3.5]nonan-2-ylcarbamate;1-fluoro-4-nitrobenzene;hydride;oxido formate is CC(C)(C)OC(=O)NC1CC2(CCCCC2)C1.CC(C)(C)OC(=O)NC1CC2(CCN(c3ccc([N+](=O)[O-])cc3)CC2)C1.O=CO[O-].O=[N+]([O-])c1ccc(F)cc1.[H-].[K+].[K+].
What is the InChIKey of dipotassium;tert-butyl N-[7-(4-nitrophenyl)-7-azaspiro[3.5]nonan-2-yl]carbamate;tert-butyl N-spiro[3.5]nonan-2-ylcarbamate;1-fluoro-4-nitrobenzene;hydride;oxido formate?
The InChIKey is UNQWECWNXVVQAS-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H27N3O4.C14H25NO2.C6H4FNO2.CH2O3.2K.H/c1-18(2,3)26-17(23)20-14-12-19(13-14)8-10-21(11-9-19)15-4-6-16(7-5-15)22(24)25;1-13(2,3)17-12(16)15-11-9-14(10-11)7-5-4-6-8-14;7-5-1-3-6(4-2-5)8(9)10;2-1-4-3;;;/h4-7,14H,8-13H2,1-3H3,(H,20,23);11H,4-10H2,1-3H3,(H,15,16);1-4H;1,3H;;;/q;;;;2*+1;-1/p-1.
What are the key properties of dipotassium;tert-butyl N-[7-(4-nitrophenyl)-7-azaspiro[3.5]nonan-2-yl]carbamate;tert-butyl N-spiro[3.5]nonan-2-ylcarbamate;1-fluoro-4-nitrobenzene;hydride;oxido formate?
dipotassium;tert-butyl N-[7-(4-nitrophenyl)-7-azaspiro[3.5]nonan-2-yl]carbamate;tert-butyl N-spiro[3.5]nonan-2-ylcarbamate;1-fluoro-4-nitrobenzene;hydride;oxido formate has a molecular weight of 882.12 g/mol, XLogP of 1.78, 6 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for dipotassium;tert-butyl N-[7-(4-nitrophenyl)-7-azaspiro[3.5]nonan-2-yl]carbamate;tert-butyl N-spiro[3.5]nonan-2-ylcarbamate;1-fluoro-4-nitrobenzene;hydride;oxido formate is sourced from PubChem (CID 163965621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).