[2-[(2R)-2-ethylpiperidin-1-yl]-2-oxoethyl] 2-methyl-3-nitrobenzoate

C17H22N2O5 — CID 2381992

IUPAC[2-[(2R)-2-ethylpiperidin-1-yl]-2-oxoethyl] 2-methyl-3-nitrobenzoate
SMILESCC[C@@H]1CCCCN1C(=O)COC(=O)c1cccc([N+](=O)[O-])c1C
InChIInChI=1S/C17H22N2O5/c1-3-13-7-4-5-10-18(13)16(20)11-24-17(21)14-8-6-9-15(12(14)2)19(22)23/h6,8-9,13H,3-5,7,10-11H2,1-2H3/t13-/m1/s1
InChIKeyUFKCPYKJGOQVFO-CYBMUJFWSA-N
MW334.37 g/mol
LogP2.85
Rot. Bonds5

About [2-[(2R)-2-ethylpiperidin-1-yl]-2-oxoethyl] 2-methyl-3-nitrobenzoate

[2-[(2R)-2-ethylpiperidin-1-yl]-2-oxoethyl] 2-methyl-3-nitrobenzoate (PubChem CID 2381992) has the molecular formula C17H22N2O5 and a molecular weight of 334.37 g/mol. Its IUPAC name is [2-[(2R)-2-ethylpiperidin-1-yl]-2-oxoethyl] 2-methyl-3-nitrobenzoate.

Molecular Properties

Compound Name[2-[(2R)-2-ethylpiperidin-1-yl]-2-oxoethyl] 2-methyl-3-nitrobenzoate
PubChem CID2381992
Molecular FormulaC17H22N2O5
Molecular Weight334.37 g/mol
Exact Mass334.15
IUPAC Name[2-[(2R)-2-ethylpiperidin-1-yl]-2-oxoethyl] 2-methyl-3-nitrobenzoate
SMILESCC[C@@H]1CCCCN1C(=O)COC(=O)c1cccc([N+](=O)[O-])c1C
InChIInChI=1S/C17H22N2O5/c1-3-13-7-4-5-10-18(13)16(20)11-24-17(21)14-8-6-9-15(12(14)2)19(22)23/h6,8-9,13H,3-5,7,10-11H2,1-2H3/t13-/m1/s1
InChIKeyUFKCPYKJGOQVFO-CYBMUJFWSA-N
XLogP2.85
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.37
LogP ≤ 52.85
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

1-(2-ethylpiperidin-1-yl)-2-(2-nitrophenoxy)ethanone
CID 19169486
[2-[(2R)-2-ethylpiperidin-1-yl]-2-oxoethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate
CID 7405608
[2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate
CID 7257402
[2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl] 2-(methylamino)-5-nitrobenzoate
CID 7752227
1-[(2R)-2-ethylpiperidin-1-yl]-2-(2-nitrophenyl)ethanone
CID 7346087
[2-(2-ethylpiperidin-1-yl)-2-oxoethyl] 2-chloropyridine-3-carboxylate
CID 5063693
[2-(chloromethyl)azepan-1-yl]-(2-methyl-3-nitrophenyl)methanone
CID 116639011
ethyl 2-methyl-3-nitrobenzoate
CID 2985503
[2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl] 4-(benzylamino)-3-nitrobenzoate
CID 7837596
1-(2-ethylpiperidin-1-yl)-2-(4-methyl-2-nitrophenoxy)ethanone
CID 78801167
[2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 2-methyl-3-nitrobenzoate
CID 2095975
[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 2-methyl-3-nitrobenzoate
CID 2564865

Frequently Asked Questions

What is the IUPAC name of [2-[(2R)-2-ethylpiperidin-1-yl]-2-oxoethyl] 2-methyl-3-nitrobenzoate?
The IUPAC name of [2-[(2R)-2-ethylpiperidin-1-yl]-2-oxoethyl] 2-methyl-3-nitrobenzoate (CID 2381992) is [2-[(2R)-2-ethylpiperidin-1-yl]-2-oxoethyl] 2-methyl-3-nitrobenzoate.
What is the SMILES notation for [2-[(2R)-2-ethylpiperidin-1-yl]-2-oxoethyl] 2-methyl-3-nitrobenzoate?
The canonical SMILES for [2-[(2R)-2-ethylpiperidin-1-yl]-2-oxoethyl] 2-methyl-3-nitrobenzoate is CC[C@@H]1CCCCN1C(=O)COC(=O)c1cccc([N+](=O)[O-])c1C.
What is the InChIKey of [2-[(2R)-2-ethylpiperidin-1-yl]-2-oxoethyl] 2-methyl-3-nitrobenzoate?
The InChIKey is UFKCPYKJGOQVFO-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H22N2O5/c1-3-13-7-4-5-10-18(13)16(20)11-24-17(21)14-8-6-9-15(12(14)2)19(22)23/h6,8-9,13H,3-5,7,10-11H2,1-2H3/t13-/m1/s1.
What are the key properties of [2-[(2R)-2-ethylpiperidin-1-yl]-2-oxoethyl] 2-methyl-3-nitrobenzoate?
[2-[(2R)-2-ethylpiperidin-1-yl]-2-oxoethyl] 2-methyl-3-nitrobenzoate has a molecular weight of 334.37 g/mol, XLogP of 2.85, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2R)-2-ethylpiperidin-1-yl]-2-oxoethyl] 2-methyl-3-nitrobenzoate is sourced from PubChem (CID 2381992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).