tert-butyl 6,6-difluoro-5-(4-nitrophenyl)-2-azabicyclo[3.1.1]heptane-2-carboxylate

C17H20F2N2O4 — CID 170727372

IUPACtert-butyl 6,6-difluoro-5-(4-nitrophenyl)-2-azabicyclo[3.1.1]heptane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(c3ccc([N+](=O)[O-])cc3)CC1C2(F)F
InChIInChI=1S/C17H20F2N2O4/c1-15(2,3)25-14(22)20-9-8-16(10-13(20)17(16,18)19)11-4-6-12(7-5-11)21(23)24/h4-7,13H,8-10H2,1-3H3
InChIKeyJKHQZMCBRIOXJY-UHFFFAOYSA-N
MW354.35 g/mol
LogP3.88
Rot. Bonds2

About tert-butyl 6,6-difluoro-5-(4-nitrophenyl)-2-azabicyclo[3.1.1]heptane-2-carboxylate

tert-butyl 6,6-difluoro-5-(4-nitrophenyl)-2-azabicyclo[3.1.1]heptane-2-carboxylate (PubChem CID 170727372) has the molecular formula C17H20F2N2O4 and a molecular weight of 354.35 g/mol. Its IUPAC name is tert-butyl 6,6-difluoro-5-(4-nitrophenyl)-2-azabicyclo[3.1.1]heptane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 6,6-difluoro-5-(4-nitrophenyl)-2-azabicyclo[3.1.1]heptane-2-carboxylate
PubChem CID170727372
Molecular FormulaC17H20F2N2O4
Molecular Weight354.35 g/mol
Exact Mass354.14
IUPAC Nametert-butyl 6,6-difluoro-5-(4-nitrophenyl)-2-azabicyclo[3.1.1]heptane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(c3ccc([N+](=O)[O-])cc3)CC1C2(F)F
InChIInChI=1S/C17H20F2N2O4/c1-15(2,3)25-14(22)20-9-8-16(10-13(20)17(16,18)19)11-4-6-12(7-5-11)21(23)24/h4-7,13H,8-10H2,1-3H3
InChIKeyJKHQZMCBRIOXJY-UHFFFAOYSA-N
XLogP3.88
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.35
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(4-nitrophenyl)-7-oxa-3-azabicyclo[4.1.0]heptane-3-carboxylate
CID 119054642
tert-butyl 2-[(2-bromo-4-nitrophenoxy)methyl]-4,4-difluoropiperidine-1-carboxylate
CID 177197205
tert-butyl (3S)-3-acetyl-6-nitro-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 118507531
4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-(4-nitrophenyl)pyrrolidine-2-carboxylic acid
CID 118238044
tert-butyl (2R)-2-[(4-nitrophenoxy)carbonyloxymethyl]piperidine-1-carboxylate
CID 146225322
tert-butyl (2R,5S)-2,5-dimethyl-4-(4-nitrophenyl)piperazine-1-carboxylate
CID 122652880
tert-butyl 2,5-dimethyl-4-(4-nitrophenyl)piperazine-1-carboxylate
CID 122652660
4-[(2-methylpropan-2-yl)oxycarbonyl]-3-(4-nitrophenyl)piperazine-1-carboxylic acid
CID 66711723
tert-butyl (2S)-4-(4-aminophenyl)-2-methylpiperazine-1-carboxylate;tert-butyl (2S)-2-methyl-4-(4-nitrophenyl)piperazine-1-carboxylate;sulfane
CID 162058043
tert-butyl 5-phenyl-2,6-diazabicyclo[3.2.0]heptane-2-carboxylate
CID 165341918
tert-butyl 5-(4-nitrophenyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 59410313
tert-butyl (2S)-2-(hydroxymethyl)pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[(4-nitrophenoxy)methyl]pyrrolidine-1-carboxylate
CID 162029608

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6,6-difluoro-5-(4-nitrophenyl)-2-azabicyclo[3.1.1]heptane-2-carboxylate?
The IUPAC name of tert-butyl 6,6-difluoro-5-(4-nitrophenyl)-2-azabicyclo[3.1.1]heptane-2-carboxylate (CID 170727372) is tert-butyl 6,6-difluoro-5-(4-nitrophenyl)-2-azabicyclo[3.1.1]heptane-2-carboxylate.
What is the SMILES notation for tert-butyl 6,6-difluoro-5-(4-nitrophenyl)-2-azabicyclo[3.1.1]heptane-2-carboxylate?
The canonical SMILES for tert-butyl 6,6-difluoro-5-(4-nitrophenyl)-2-azabicyclo[3.1.1]heptane-2-carboxylate is CC(C)(C)OC(=O)N1CCC2(c3ccc([N+](=O)[O-])cc3)CC1C2(F)F.
What is the InChIKey of tert-butyl 6,6-difluoro-5-(4-nitrophenyl)-2-azabicyclo[3.1.1]heptane-2-carboxylate?
The InChIKey is JKHQZMCBRIOXJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F2N2O4/c1-15(2,3)25-14(22)20-9-8-16(10-13(20)17(16,18)19)11-4-6-12(7-5-11)21(23)24/h4-7,13H,8-10H2,1-3H3.
What are the key properties of tert-butyl 6,6-difluoro-5-(4-nitrophenyl)-2-azabicyclo[3.1.1]heptane-2-carboxylate?
tert-butyl 6,6-difluoro-5-(4-nitrophenyl)-2-azabicyclo[3.1.1]heptane-2-carboxylate has a molecular weight of 354.35 g/mol, XLogP of 3.88, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6,6-difluoro-5-(4-nitrophenyl)-2-azabicyclo[3.1.1]heptane-2-carboxylate is sourced from PubChem (CID 170727372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).