[2-oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethyl] 2-nitrobenzoate

C19H24N2O5 — CID 23794454

IUPAC[2-oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethyl] 2-nitrobenzoate
SMILESCC1(C)CC2CC(C)(CN2C(=O)COC(=O)c2ccccc2[N+](=O)[O-])C1
InChIInChI=1S/C19H24N2O5/c1-18(2)8-13-9-19(3,11-18)12-20(13)16(22)10-26-17(23)14-6-4-5-7-15(14)21(24)25/h4-7,13H,8-12H2,1-3H3
InChIKeyMTZBBPLEOVMNES-UHFFFAOYSA-N
MW360.41 g/mol
LogP3.18
Rot. Bonds4

About [2-oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethyl] 2-nitrobenzoate

[2-oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethyl] 2-nitrobenzoate (PubChem CID 23794454) has the molecular formula C19H24N2O5 and a molecular weight of 360.41 g/mol. Its IUPAC name is [2-oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethyl] 2-nitrobenzoate.

Molecular Properties

Compound Name[2-oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethyl] 2-nitrobenzoate
PubChem CID23794454
Molecular FormulaC19H24N2O5
Molecular Weight360.41 g/mol
Exact Mass360.17
IUPAC Name[2-oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethyl] 2-nitrobenzoate
SMILESCC1(C)CC2CC(C)(CN2C(=O)COC(=O)c2ccccc2[N+](=O)[O-])C1
InChIInChI=1S/C19H24N2O5/c1-18(2)8-13-9-19(3,11-18)12-20(13)16(22)10-26-17(23)14-6-4-5-7-15(14)21(24)25/h4-7,13H,8-12H2,1-3H3
InChIKeyMTZBBPLEOVMNES-UHFFFAOYSA-N
XLogP3.18
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.41
LogP ≤ 53.18
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'}

Analyze [2-oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethyl] 2-nitrobenzoate with MolForge

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Launch Full Analysis

Related Compounds

[2-oxo-2-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 2-fluorobenzoate
CID 7873271
[2-oxo-2-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 2-phenylbenzoate
CID 50937544
[2-oxo-2-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 5-nitrofuran-2-carboxylate
CID 2092367
[2-oxo-2-[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 9,10-dioxoanthracene-1-carboxylate
CID 98183493
[2-oxo-2-[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 2-oxochromene-3-carboxylate
CID 98285168
[2-oxo-2-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 2-oxo-1H-quinoline-4-carboxylate
CID 7761904
[2-oxo-2-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 4-hydroxybenzoate
CID 2369744
[2-oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethyl] 2-[2-(cyclooctylamino)-2-oxoethyl]sulfanylbenzoate
CID 4308523
[2-oxo-2-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 2-(1,3-benzothiazol-2-yl)benzoate
CID 2364049
[2-oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethyl] 5-bromo-2-hydroxybenzoate
CID 23849906
[2-oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethyl] 5-chloro-2-hydroxybenzoate
CID 23965203
[2-oxo-2-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 2-amino-4-chlorobenzoate
CID 2412519

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethyl] 2-nitrobenzoate?
The IUPAC name of [2-oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethyl] 2-nitrobenzoate (CID 23794454) is [2-oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethyl] 2-nitrobenzoate.
What is the SMILES notation for [2-oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethyl] 2-nitrobenzoate?
The canonical SMILES for [2-oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethyl] 2-nitrobenzoate is CC1(C)CC2CC(C)(CN2C(=O)COC(=O)c2ccccc2[N+](=O)[O-])C1.
What is the InChIKey of [2-oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethyl] 2-nitrobenzoate?
The InChIKey is MTZBBPLEOVMNES-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2O5/c1-18(2)8-13-9-19(3,11-18)12-20(13)16(22)10-26-17(23)14-6-4-5-7-15(14)21(24)25/h4-7,13H,8-12H2,1-3H3.
What are the key properties of [2-oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethyl] 2-nitrobenzoate?
[2-oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethyl] 2-nitrobenzoate has a molecular weight of 360.41 g/mol, XLogP of 3.18, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethyl] 2-nitrobenzoate is sourced from PubChem (CID 23794454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).