ethyl 8-methyl-3-(4-nitrophenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate

C17H22N2O4 — CID 20712939

IUPACethyl 8-methyl-3-(4-nitrophenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate
SMILESCCOC(=O)C1C(c2ccc([N+](=O)[O-])cc2)CC2CCC1N2C
InChIInChI=1S/C17H22N2O4/c1-3-23-17(20)16-14(10-13-8-9-15(16)18(13)2)11-4-6-12(7-5-11)19(21)22/h4-7,13-16H,3,8-10H2,1-2H3
InChIKeyIVFJIOFKEHEIDH-UHFFFAOYSA-N
MW318.37 g/mol
LogP2.72
Rot. Bonds4

About ethyl 8-methyl-3-(4-nitrophenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate

ethyl 8-methyl-3-(4-nitrophenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate (PubChem CID 20712939) has the molecular formula C17H22N2O4 and a molecular weight of 318.37 g/mol. Its IUPAC name is ethyl 8-methyl-3-(4-nitrophenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate.

Molecular Properties

Compound Nameethyl 8-methyl-3-(4-nitrophenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate
PubChem CID20712939
Molecular FormulaC17H22N2O4
Molecular Weight318.37 g/mol
Exact Mass318.16
IUPAC Nameethyl 8-methyl-3-(4-nitrophenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate
SMILESCCOC(=O)C1C(c2ccc([N+](=O)[O-])cc2)CC2CCC1N2C
InChIInChI=1S/C17H22N2O4/c1-3-23-17(20)16-14(10-13-8-9-15(16)18(13)2)11-4-6-12(7-5-11)19(21)22/h4-7,13-16H,3,8-10H2,1-2H3
InChIKeyIVFJIOFKEHEIDH-UHFFFAOYSA-N
XLogP2.72
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

ethyl (2R,3S)-3-(3-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 69427733
methyl (1S,2S,3S)-3-(4-fluorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 67781854
methyl (1R,2S,3S,5S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 644015
methyl (1R,2R,3R,5R)-3-(4-fluorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 98094965
methyl (2S,3S)-8-methyl-3-(4-methylsulfonylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 45481774
2-fluoroethyl 3-(4-iodophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 10409701
methyl 3-(4-iodophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate;hydrochloride
CID 91995540
methyl (1R,2S,3S,5S)-3-[4-[(E)-2-iodoethenyl]phenyl]-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 10894873
methyl 8-methyl-3-[4-(2-phenylethyl)phenyl]-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 22896928
cyclopropyl (3S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 71095069
methyl (2S,3S)-3-(4-ethenylphenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 69136624
methyl (1R,3S)-8-methyl-3-[4-(3-phenylpropyl)phenyl]-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 71717275

Frequently Asked Questions

What is the IUPAC name of ethyl 8-methyl-3-(4-nitrophenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate?
The IUPAC name of ethyl 8-methyl-3-(4-nitrophenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate (CID 20712939) is ethyl 8-methyl-3-(4-nitrophenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate.
What is the SMILES notation for ethyl 8-methyl-3-(4-nitrophenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate?
The canonical SMILES for ethyl 8-methyl-3-(4-nitrophenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate is CCOC(=O)C1C(c2ccc([N+](=O)[O-])cc2)CC2CCC1N2C.
What is the InChIKey of ethyl 8-methyl-3-(4-nitrophenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate?
The InChIKey is IVFJIOFKEHEIDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O4/c1-3-23-17(20)16-14(10-13-8-9-15(16)18(13)2)11-4-6-12(7-5-11)19(21)22/h4-7,13-16H,3,8-10H2,1-2H3.
What are the key properties of ethyl 8-methyl-3-(4-nitrophenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate?
ethyl 8-methyl-3-(4-nitrophenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate has a molecular weight of 318.37 g/mol, XLogP of 2.72, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 8-methyl-3-(4-nitrophenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate is sourced from PubChem (CID 20712939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).