dipotassium;tert-butyl N-[7-(4-amino-2-nitrophenyl)-7-azaspiro[3.5]nonan-2-yl]carbamate;tert-butyl N-spiro[3.5]nonan-2-ylcarbamate;4-fluoro-3-nitroaniline;hydride;oxido formate

C40H60FK2N7O11 — CID 165077786

IUPACdipotassium;tert-butyl N-[7-(4-amino-2-nitrophenyl)-7-azaspiro[3.5]nonan-2-yl]carbamate;tert-butyl N-spiro[3.5]nonan-2-ylcarbamate;4-fluoro-3-nitroaniline;hydride;oxido formate
SMILESCC(C)(C)OC(=O)NC1CC2(CCCCC2)C1.CC(C)(C)OC(=O)NC1CC2(CCN(c3ccc(N)cc3[N+](=O)[O-])CC2)C1.Nc1ccc(F)c([N+](=O)[O-])c1.O=CO[O-].[H-].[K+].[K+]
InChIInChI=1S/C19H28N4O4.C14H25NO2.C6H5FN2O2.CH2O3.2K.H/c1-18(2,3)27-17(24)21-14-11-19(12-14)6-8-22(9-7-19)15-5-4-13(20)10-16(15)23(25)26;1-13(2,3)17-12(16)15-11-9-14(10-11)7-5-4-6-8-14;7-5-2-1-4(8)3-6(5)9(10)11;2-1-4-3;;;/h4-5,10,14H,6-9,11-12,20H2,1-3H3,(H,21,24);11H,4-10H2,1-3H3,(H,15,16);1-3H,8H2;1,3H;;;/q;;;;2*+1;-1/p-1
InChIKeyKZRACDZMWYXVLY-UHFFFAOYSA-M
MW912.15 g/mol
LogP0.95
Rot. Bonds6

About dipotassium;tert-butyl N-[7-(4-amino-2-nitrophenyl)-7-azaspiro[3.5]nonan-2-yl]carbamate;tert-butyl N-spiro[3.5]nonan-2-ylcarbamate;4-fluoro-3-nitroaniline;hydride;oxido formate

dipotassium;tert-butyl N-[7-(4-amino-2-nitrophenyl)-7-azaspiro[3.5]nonan-2-yl]carbamate;tert-butyl N-spiro[3.5]nonan-2-ylcarbamate;4-fluoro-3-nitroaniline;hydride;oxido formate (PubChem CID 165077786) has the molecular formula C40H60FK2N7O11 and a molecular weight of 912.15 g/mol. Its IUPAC name is dipotassium;tert-butyl N-[7-(4-amino-2-nitrophenyl)-7-azaspiro[3.5]nonan-2-yl]carbamate;tert-butyl N-spiro[3.5]nonan-2-ylcarbamate;4-fluoro-3-nitroaniline;hydride;oxido formate.

Molecular Properties

Compound Namedipotassium;tert-butyl N-[7-(4-amino-2-nitrophenyl)-7-azaspiro[3.5]nonan-2-yl]carbamate;tert-butyl N-spiro[3.5]nonan-2-ylcarbamate;4-fluoro-3-nitroaniline;hydride;oxido formate
PubChem CID165077786
Molecular FormulaC40H60FK2N7O11
Molecular Weight912.15 g/mol
Exact Mass911.36
IUPAC Namedipotassium;tert-butyl N-[7-(4-amino-2-nitrophenyl)-7-azaspiro[3.5]nonan-2-yl]carbamate;tert-butyl N-spiro[3.5]nonan-2-ylcarbamate;4-fluoro-3-nitroaniline;hydride;oxido formate
SMILESCC(C)(C)OC(=O)NC1CC2(CCCCC2)C1.CC(C)(C)OC(=O)NC1CC2(CCN(c3ccc(N)cc3[N+](=O)[O-])CC2)C1.Nc1ccc(F)c([N+](=O)[O-])c1.O=CO[O-].[H-].[K+].[K+]
InChIInChI=1S/C19H28N4O4.C14H25NO2.C6H5FN2O2.CH2O3.2K.H/c1-18(2,3)27-17(24)21-14-11-19(12-14)6-8-22(9-7-19)15-5-4-13(20)10-16(15)23(25)26;1-13(2,3)17-12(16)15-11-9-14(10-11)7-5-4-6-8-14;7-5-2-1-4(8)3-6(5)9(10)11;2-1-4-3;;;/h4-5,10,14H,6-9,11-12,20H2,1-3H3,(H,21,24);11H,4-10H2,1-3H3,(H,15,16);1-3H,8H2;1,3H;;;/q;;;;2*+1;-1/p-1
InChIKeyKZRACDZMWYXVLY-UHFFFAOYSA-M
XLogP0.95
TPSA267.58 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds6
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500912.15
LogP ≤ 50.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dipotassium;tert-butyl N-[7-(4-amino-2-nitrophenyl)-7-azaspiro[3.5]nonan-2-yl]carbamate;tert-butyl N-spiro[3.5]nonan-2-ylcarbamate;4-fluoro-3-nitroaniline;hydride;oxido formate?
The IUPAC name of dipotassium;tert-butyl N-[7-(4-amino-2-nitrophenyl)-7-azaspiro[3.5]nonan-2-yl]carbamate;tert-butyl N-spiro[3.5]nonan-2-ylcarbamate;4-fluoro-3-nitroaniline;hydride;oxido formate (CID 165077786) is dipotassium;tert-butyl N-[7-(4-amino-2-nitrophenyl)-7-azaspiro[3.5]nonan-2-yl]carbamate;tert-butyl N-spiro[3.5]nonan-2-ylcarbamate;4-fluoro-3-nitroaniline;hydride;oxido formate.
What is the SMILES notation for dipotassium;tert-butyl N-[7-(4-amino-2-nitrophenyl)-7-azaspiro[3.5]nonan-2-yl]carbamate;tert-butyl N-spiro[3.5]nonan-2-ylcarbamate;4-fluoro-3-nitroaniline;hydride;oxido formate?
The canonical SMILES for dipotassium;tert-butyl N-[7-(4-amino-2-nitrophenyl)-7-azaspiro[3.5]nonan-2-yl]carbamate;tert-butyl N-spiro[3.5]nonan-2-ylcarbamate;4-fluoro-3-nitroaniline;hydride;oxido formate is CC(C)(C)OC(=O)NC1CC2(CCCCC2)C1.CC(C)(C)OC(=O)NC1CC2(CCN(c3ccc(N)cc3[N+](=O)[O-])CC2)C1.Nc1ccc(F)c([N+](=O)[O-])c1.O=CO[O-].[H-].[K+].[K+].
What is the InChIKey of dipotassium;tert-butyl N-[7-(4-amino-2-nitrophenyl)-7-azaspiro[3.5]nonan-2-yl]carbamate;tert-butyl N-spiro[3.5]nonan-2-ylcarbamate;4-fluoro-3-nitroaniline;hydride;oxido formate?
The InChIKey is KZRACDZMWYXVLY-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H28N4O4.C14H25NO2.C6H5FN2O2.CH2O3.2K.H/c1-18(2,3)27-17(24)21-14-11-19(12-14)6-8-22(9-7-19)15-5-4-13(20)10-16(15)23(25)26;1-13(2,3)17-12(16)15-11-9-14(10-11)7-5-4-6-8-14;7-5-2-1-4(8)3-6(5)9(10)11;2-1-4-3;;;/h4-5,10,14H,6-9,11-12,20H2,1-3H3,(H,21,24);11H,4-10H2,1-3H3,(H,15,16);1-3H,8H2;1,3H;;;/q;;;;2*+1;-1/p-1.
What are the key properties of dipotassium;tert-butyl N-[7-(4-amino-2-nitrophenyl)-7-azaspiro[3.5]nonan-2-yl]carbamate;tert-butyl N-spiro[3.5]nonan-2-ylcarbamate;4-fluoro-3-nitroaniline;hydride;oxido formate?
dipotassium;tert-butyl N-[7-(4-amino-2-nitrophenyl)-7-azaspiro[3.5]nonan-2-yl]carbamate;tert-butyl N-spiro[3.5]nonan-2-ylcarbamate;4-fluoro-3-nitroaniline;hydride;oxido formate has a molecular weight of 912.15 g/mol, XLogP of 0.95, 6 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for dipotassium;tert-butyl N-[7-(4-amino-2-nitrophenyl)-7-azaspiro[3.5]nonan-2-yl]carbamate;tert-butyl N-spiro[3.5]nonan-2-ylcarbamate;4-fluoro-3-nitroaniline;hydride;oxido formate is sourced from PubChem (CID 165077786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).