ethyl 3-(4-nitrophenyl)-3-azabicyclo[3.1.0]hexane-6-carboxylate

C14H16N2O4 — CID 59667549

IUPACethyl 3-(4-nitrophenyl)-3-azabicyclo[3.1.0]hexane-6-carboxylate
SMILESCCOC(=O)C1C2CN(c3ccc([N+](=O)[O-])cc3)CC21
InChIInChI=1S/C14H16N2O4/c1-2-20-14(17)13-11-7-15(8-12(11)13)9-3-5-10(6-4-9)16(18)19/h3-6,11-13H,2,7-8H2,1H3
InChIKeyQIZUXKLGNCGTDE-UHFFFAOYSA-N
MW276.29 g/mol
LogP1.84
Rot. Bonds4

About ethyl 3-(4-nitrophenyl)-3-azabicyclo[3.1.0]hexane-6-carboxylate

ethyl 3-(4-nitrophenyl)-3-azabicyclo[3.1.0]hexane-6-carboxylate (PubChem CID 59667549) has the molecular formula C14H16N2O4 and a molecular weight of 276.29 g/mol. Its IUPAC name is ethyl 3-(4-nitrophenyl)-3-azabicyclo[3.1.0]hexane-6-carboxylate.

Molecular Properties

Compound Nameethyl 3-(4-nitrophenyl)-3-azabicyclo[3.1.0]hexane-6-carboxylate
PubChem CID59667549
Molecular FormulaC14H16N2O4
Molecular Weight276.29 g/mol
Exact Mass276.11
IUPAC Nameethyl 3-(4-nitrophenyl)-3-azabicyclo[3.1.0]hexane-6-carboxylate
SMILESCCOC(=O)C1C2CN(c3ccc([N+](=O)[O-])cc3)CC21
InChIInChI=1S/C14H16N2O4/c1-2-20-14(17)13-11-7-15(8-12(11)13)9-3-5-10(6-4-9)16(18)19/h3-6,11-13H,2,7-8H2,1H3
InChIKeyQIZUXKLGNCGTDE-UHFFFAOYSA-N
XLogP1.84
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.29
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl (1R,5S)-3-phenyl-3-azabicyclo[3.1.0]hexane-6-carboxylate
CID 153306997
ethyl 2-(4-nitrophenyl)-3-phenylcyclopropane-1-carboxylate
CID 142718690
(5S)-N-[3-[methyl(propan-2-yl)amino]propyl]-3-(4-nitrophenyl)-3-azabicyclo[3.1.0]hexane-6-carboxamide
CID 143101264
ethyl 1-(4-nitrophenyl)-2,3-dioxopiperidine-4-carboxylate
CID 156782332
methyl N-[1-(4-nitrophenyl)azetidin-3-yl]carbamate
CID 140514379
2,6-dimethyl-4-(4-nitrophenyl)piperazine-1-carboxylic acid
CID 22134719
3-ethyl-1-(4-nitrophenyl)piperidin-4-amine
CID 81459759
5-O-ethyl 4-O-methyl (4S)-2-(4-nitrophenyl)-3,4-dihydropyrazole-4,5-dicarboxylate
CID 7390179
ethyl 8-methyl-3-(4-nitrophenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 20712939
ethyl (1R,6S,7R,8R)-1,3,5-trimethyl-8-(4-nitrophenyl)bicyclo[4.2.0]octa-2,4-diene-7-carboxylate
CID 101207472
ethyl 4-[2-[4-(4-nitrophenyl)piperazin-1-yl]acetyl]piperazine-1-carboxylate
CID 8590983
N-[1-(4-nitrophenyl)pyrrolidin-3-yl]propanamide
CID 91082159

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-nitrophenyl)-3-azabicyclo[3.1.0]hexane-6-carboxylate?
The IUPAC name of ethyl 3-(4-nitrophenyl)-3-azabicyclo[3.1.0]hexane-6-carboxylate (CID 59667549) is ethyl 3-(4-nitrophenyl)-3-azabicyclo[3.1.0]hexane-6-carboxylate.
What is the SMILES notation for ethyl 3-(4-nitrophenyl)-3-azabicyclo[3.1.0]hexane-6-carboxylate?
The canonical SMILES for ethyl 3-(4-nitrophenyl)-3-azabicyclo[3.1.0]hexane-6-carboxylate is CCOC(=O)C1C2CN(c3ccc([N+](=O)[O-])cc3)CC21.
What is the InChIKey of ethyl 3-(4-nitrophenyl)-3-azabicyclo[3.1.0]hexane-6-carboxylate?
The InChIKey is QIZUXKLGNCGTDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O4/c1-2-20-14(17)13-11-7-15(8-12(11)13)9-3-5-10(6-4-9)16(18)19/h3-6,11-13H,2,7-8H2,1H3.
What are the key properties of ethyl 3-(4-nitrophenyl)-3-azabicyclo[3.1.0]hexane-6-carboxylate?
ethyl 3-(4-nitrophenyl)-3-azabicyclo[3.1.0]hexane-6-carboxylate has a molecular weight of 276.29 g/mol, XLogP of 1.84, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-nitrophenyl)-3-azabicyclo[3.1.0]hexane-6-carboxylate is sourced from PubChem (CID 59667549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).