(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 4-nitrobenzoate

C15H18N2O4 — CID 5228134

IUPAC(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 4-nitrobenzoate
SMILESCN1C2CCC1CC(OC(=O)c1ccc([N+](=O)[O-])cc1)C2
InChIInChI=1S/C15H18N2O4/c1-16-12-6-7-13(16)9-14(8-12)21-15(18)10-2-4-11(5-3-10)17(19)20/h2-5,12-14H,6-9H2,1H3
InChIKeyCAPVXZJKYMHZKL-UHFFFAOYSA-N
MW290.32 g/mol
LogP2.38
Rot. Bonds3

About (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 4-nitrobenzoate

(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 4-nitrobenzoate (PubChem CID 5228134) has the molecular formula C15H18N2O4 and a molecular weight of 290.32 g/mol. Its IUPAC name is (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 4-nitrobenzoate.

Molecular Properties

Compound Name(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 4-nitrobenzoate
PubChem CID5228134
Molecular FormulaC15H18N2O4
Molecular Weight290.32 g/mol
Exact Mass290.13
IUPAC Name(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 4-nitrobenzoate
SMILESCN1C2CCC1CC(OC(=O)c1ccc([N+](=O)[O-])cc1)C2
InChIInChI=1S/C15H18N2O4/c1-16-12-6-7-13(16)9-14(8-12)21-15(18)10-2-4-11(5-3-10)17(19)20/h2-5,12-14H,6-9H2,1H3
InChIKeyCAPVXZJKYMHZKL-UHFFFAOYSA-N
XLogP2.38
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 52.38
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 4-nitrobenzoate
CID 7457
Butyl 4-nitrobenzoate
CID 67121
1-Azabicyclo[2.2.2]oct-3-yl 4-nitrobenzoate
CID 2802709
2-(Diethylamino)ethyl 4-nitrobenzoate hydrochloride
CID 12718038
Benzoic acid, 4-nitro-, octyl ester
CID 80997
4-[4-(Benzyloxy)piperidino]butyl-4-nitrobenzoate
CID 10112356
methyl (1R,2R,3S,5S)-3-(4-azido-3-(125I)iodobenzoyl)oxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 76321034
1-(4-Nitrophenyl)piperidin-4-yl benzoate
CID 3761034
3-Benzoyloxy-8-methyl-8-aza-bicyclo[3.2.1]octane-2-carboxylic acid 2-(4-azido-phenyl)-ethyl ester
CID 44279086
3-Benzoyloxy-8-methyl-8-aza-bicyclo[3.2.1]octane-2-carboxylic acid 2-(4-amino-phenyl)-ethyl ester
CID 44279095
3-Benzoyloxy-8-methyl-8-aza-bicyclo[3.2.1]octane-2-carboxylic acid 2-(4-nitro-phenyl)-ethyl ester
CID 44279097
3-(4-Amino-benzoyloxy)-8-methyl-8-aza-bicyclo[3.2.1]octane-2-carboxylic acid
CID 44385603

Frequently Asked Questions

What is the IUPAC name of (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 4-nitrobenzoate?
The IUPAC name of (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 4-nitrobenzoate (CID 5228134) is (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 4-nitrobenzoate.
What is the SMILES notation for (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 4-nitrobenzoate?
The canonical SMILES for (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 4-nitrobenzoate is CN1C2CCC1CC(OC(=O)c1ccc([N+](=O)[O-])cc1)C2.
What is the InChIKey of (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 4-nitrobenzoate?
The InChIKey is CAPVXZJKYMHZKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O4/c1-16-12-6-7-13(16)9-14(8-12)21-15(18)10-2-4-11(5-3-10)17(19)20/h2-5,12-14H,6-9H2,1H3.
What are the key properties of (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 4-nitrobenzoate?
(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 4-nitrobenzoate has a molecular weight of 290.32 g/mol, XLogP of 2.38, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 4-nitrobenzoate is sourced from PubChem (CID 5228134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).