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

C42H62FK2N5O11 — CID 163772653

IUPACdipotassium;tert-butyl N-[7-(2-methyl-4-nitrophenyl)-7-azaspiro[3.5]nonan-2-yl]carbamate;tert-butyl N-spiro[3.5]nonan-2-ylcarbamate;1-fluoro-2-methyl-4-nitrobenzene;hydride;oxido formate
SMILESCC(C)(C)OC(=O)NC1CC2(CCCCC2)C1.Cc1cc([N+](=O)[O-])ccc1F.Cc1cc([N+](=O)[O-])ccc1N1CCC2(CC1)CC(NC(=O)OC(C)(C)C)C2.O=CO[O-].[H-].[K+].[K+]
InChIInChI=1S/C20H29N3O4.C14H25NO2.C7H6FNO2.CH2O3.2K.H/c1-14-11-16(23(25)26)5-6-17(14)22-9-7-20(8-10-22)12-15(13-20)21-18(24)27-19(2,3)4;1-13(2,3)17-12(16)15-11-9-14(10-11)7-5-4-6-8-14;1-5-4-6(9(10)11)2-3-7(5)8;2-1-4-3;;;/h5-6,11,15H,7-10,12-13H2,1-4H3,(H,21,24);11H,4-10H2,1-3H3,(H,15,16);2-4H,1H3;1,3H;;;/q;;;;2*+1;-1/p-1
InChIKeyMBKJNVASARYFTD-UHFFFAOYSA-M
MW910.18 g/mol
LogP2.40
Rot. Bonds6

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

dipotassium;tert-butyl N-[7-(2-methyl-4-nitrophenyl)-7-azaspiro[3.5]nonan-2-yl]carbamate;tert-butyl N-spiro[3.5]nonan-2-ylcarbamate;1-fluoro-2-methyl-4-nitrobenzene;hydride;oxido formate (PubChem CID 163772653) has the molecular formula C42H62FK2N5O11 and a molecular weight of 910.18 g/mol. Its IUPAC name is dipotassium;tert-butyl N-[7-(2-methyl-4-nitrophenyl)-7-azaspiro[3.5]nonan-2-yl]carbamate;tert-butyl N-spiro[3.5]nonan-2-ylcarbamate;1-fluoro-2-methyl-4-nitrobenzene;hydride;oxido formate.

Molecular Properties

Compound Namedipotassium;tert-butyl N-[7-(2-methyl-4-nitrophenyl)-7-azaspiro[3.5]nonan-2-yl]carbamate;tert-butyl N-spiro[3.5]nonan-2-ylcarbamate;1-fluoro-2-methyl-4-nitrobenzene;hydride;oxido formate
PubChem CID163772653
Molecular FormulaC42H62FK2N5O11
Molecular Weight910.18 g/mol
Exact Mass909.37
IUPAC Namedipotassium;tert-butyl N-[7-(2-methyl-4-nitrophenyl)-7-azaspiro[3.5]nonan-2-yl]carbamate;tert-butyl N-spiro[3.5]nonan-2-ylcarbamate;1-fluoro-2-methyl-4-nitrobenzene;hydride;oxido formate
SMILESCC(C)(C)OC(=O)NC1CC2(CCCCC2)C1.Cc1cc([N+](=O)[O-])ccc1F.Cc1cc([N+](=O)[O-])ccc1N1CCC2(CC1)CC(NC(=O)OC(C)(C)C)C2.O=CO[O-].[H-].[K+].[K+]
InChIInChI=1S/C20H29N3O4.C14H25NO2.C7H6FNO2.CH2O3.2K.H/c1-14-11-16(23(25)26)5-6-17(14)22-9-7-20(8-10-22)12-15(13-20)21-18(24)27-19(2,3)4;1-13(2,3)17-12(16)15-11-9-14(10-11)7-5-4-6-8-14;1-5-4-6(9(10)11)2-3-7(5)8;2-1-4-3;;;/h5-6,11,15H,7-10,12-13H2,1-4H3,(H,21,24);11H,4-10H2,1-3H3,(H,15,16);2-4H,1H3;1,3H;;;/q;;;;2*+1;-1/p-1
InChIKeyMBKJNVASARYFTD-UHFFFAOYSA-M
XLogP2.40
TPSA215.54 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500910.18
LogP ≤ 52.40
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-(2-methyl-4-nitrophenyl)-7-azaspiro[3.5]nonan-2-yl]carbamate;tert-butyl N-spiro[3.5]nonan-2-ylcarbamate;1-fluoro-2-methyl-4-nitrobenzene;hydride;oxido formate?
The IUPAC name of dipotassium;tert-butyl N-[7-(2-methyl-4-nitrophenyl)-7-azaspiro[3.5]nonan-2-yl]carbamate;tert-butyl N-spiro[3.5]nonan-2-ylcarbamate;1-fluoro-2-methyl-4-nitrobenzene;hydride;oxido formate (CID 163772653) is dipotassium;tert-butyl N-[7-(2-methyl-4-nitrophenyl)-7-azaspiro[3.5]nonan-2-yl]carbamate;tert-butyl N-spiro[3.5]nonan-2-ylcarbamate;1-fluoro-2-methyl-4-nitrobenzene;hydride;oxido formate.
What is the SMILES notation for dipotassium;tert-butyl N-[7-(2-methyl-4-nitrophenyl)-7-azaspiro[3.5]nonan-2-yl]carbamate;tert-butyl N-spiro[3.5]nonan-2-ylcarbamate;1-fluoro-2-methyl-4-nitrobenzene;hydride;oxido formate?
The canonical SMILES for dipotassium;tert-butyl N-[7-(2-methyl-4-nitrophenyl)-7-azaspiro[3.5]nonan-2-yl]carbamate;tert-butyl N-spiro[3.5]nonan-2-ylcarbamate;1-fluoro-2-methyl-4-nitrobenzene;hydride;oxido formate is CC(C)(C)OC(=O)NC1CC2(CCCCC2)C1.Cc1cc([N+](=O)[O-])ccc1F.Cc1cc([N+](=O)[O-])ccc1N1CCC2(CC1)CC(NC(=O)OC(C)(C)C)C2.O=CO[O-].[H-].[K+].[K+].
What is the InChIKey of dipotassium;tert-butyl N-[7-(2-methyl-4-nitrophenyl)-7-azaspiro[3.5]nonan-2-yl]carbamate;tert-butyl N-spiro[3.5]nonan-2-ylcarbamate;1-fluoro-2-methyl-4-nitrobenzene;hydride;oxido formate?
The InChIKey is MBKJNVASARYFTD-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H29N3O4.C14H25NO2.C7H6FNO2.CH2O3.2K.H/c1-14-11-16(23(25)26)5-6-17(14)22-9-7-20(8-10-22)12-15(13-20)21-18(24)27-19(2,3)4;1-13(2,3)17-12(16)15-11-9-14(10-11)7-5-4-6-8-14;1-5-4-6(9(10)11)2-3-7(5)8;2-1-4-3;;;/h5-6,11,15H,7-10,12-13H2,1-4H3,(H,21,24);11H,4-10H2,1-3H3,(H,15,16);2-4H,1H3;1,3H;;;/q;;;;2*+1;-1/p-1.
What are the key properties of dipotassium;tert-butyl N-[7-(2-methyl-4-nitrophenyl)-7-azaspiro[3.5]nonan-2-yl]carbamate;tert-butyl N-spiro[3.5]nonan-2-ylcarbamate;1-fluoro-2-methyl-4-nitrobenzene;hydride;oxido formate?
dipotassium;tert-butyl N-[7-(2-methyl-4-nitrophenyl)-7-azaspiro[3.5]nonan-2-yl]carbamate;tert-butyl N-spiro[3.5]nonan-2-ylcarbamate;1-fluoro-2-methyl-4-nitrobenzene;hydride;oxido formate has a molecular weight of 910.18 g/mol, XLogP of 2.40, 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-(2-methyl-4-nitrophenyl)-7-azaspiro[3.5]nonan-2-yl]carbamate;tert-butyl N-spiro[3.5]nonan-2-ylcarbamate;1-fluoro-2-methyl-4-nitrobenzene;hydride;oxido formate is sourced from PubChem (CID 163772653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).