[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 4-(dimethylamino)-3-nitrobenzoate

C18H25N3O5 — CID 7257342

IUPAC[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 4-(dimethylamino)-3-nitrobenzoate
SMILESC[C@@H]1CCC[C@@H](C)N1C(=O)COC(=O)c1ccc(N(C)C)c([N+](=O)[O-])c1
InChIInChI=1S/C18H25N3O5/c1-12-6-5-7-13(2)20(12)17(22)11-26-18(23)14-8-9-15(19(3)4)16(10-14)21(24)25/h8-10,12-13H,5-7,11H2,1-4H3/t12-,13-/m1/s1
InChIKeyNBXRCAJEQSRAQY-CHWSQXEVSA-N
MW363.41 g/mol
LogP2.61
Rot. Bonds5

About [2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 4-(dimethylamino)-3-nitrobenzoate

[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 4-(dimethylamino)-3-nitrobenzoate (PubChem CID 7257342) has the molecular formula C18H25N3O5 and a molecular weight of 363.41 g/mol. Its IUPAC name is [2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 4-(dimethylamino)-3-nitrobenzoate.

Molecular Properties

Compound Name[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 4-(dimethylamino)-3-nitrobenzoate
PubChem CID7257342
Molecular FormulaC18H25N3O5
Molecular Weight363.41 g/mol
Exact Mass363.18
IUPAC Name[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 4-(dimethylamino)-3-nitrobenzoate
SMILESC[C@@H]1CCC[C@@H](C)N1C(=O)COC(=O)c1ccc(N(C)C)c([N+](=O)[O-])c1
InChIInChI=1S/C18H25N3O5/c1-12-6-5-7-13(2)20(12)17(22)11-26-18(23)14-8-9-15(19(3)4)16(10-14)21(24)25/h8-10,12-13H,5-7,11H2,1-4H3/t12-,13-/m1/s1
InChIKeyNBXRCAJEQSRAQY-CHWSQXEVSA-N
XLogP2.61
TPSA92.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.41
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 4-bromo-3-nitrobenzoate
CID 7363353
[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 3-nitro-4-piperidin-1-ylbenzoate
CID 7378943
[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] 4-(dimethylamino)-3-nitrobenzoate
CID 7650568
[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 4-(dimethylamino)-3-nitrobenzoate
CID 7261945
(2-oxo-2-piperidin-1-ylethyl) 4-(dimethylamino)-3-nitrobenzoate
CID 7257339
[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 4-morpholin-4-yl-3-nitrobenzoate
CID 7378619
[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 2-(dimethylamino)-5-nitrobenzoate
CID 7684943
[(2R)-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] 4-(dimethylamino)-3-nitrobenzoate
CID 7257307
[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-(dimethylamino)-3-nitrobenzoate
CID 7650413
(3,3-dimethyl-2-oxobutyl) 4-(dimethylamino)-3-nitrobenzoate
CID 7261937
[2-[[(1S,2S)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 4-(dimethylamino)-3-nitrobenzoate
CID 7650566
[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl] 4-chloro-3-nitrobenzoate
CID 2622112

Frequently Asked Questions

What is the IUPAC name of [2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 4-(dimethylamino)-3-nitrobenzoate?
The IUPAC name of [2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 4-(dimethylamino)-3-nitrobenzoate (CID 7257342) is [2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 4-(dimethylamino)-3-nitrobenzoate.
What is the SMILES notation for [2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 4-(dimethylamino)-3-nitrobenzoate?
The canonical SMILES for [2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 4-(dimethylamino)-3-nitrobenzoate is C[C@@H]1CCC[C@@H](C)N1C(=O)COC(=O)c1ccc(N(C)C)c([N+](=O)[O-])c1.
What is the InChIKey of [2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 4-(dimethylamino)-3-nitrobenzoate?
The InChIKey is NBXRCAJEQSRAQY-CHWSQXEVSA-N. The full InChI is InChI=1S/C18H25N3O5/c1-12-6-5-7-13(2)20(12)17(22)11-26-18(23)14-8-9-15(19(3)4)16(10-14)21(24)25/h8-10,12-13H,5-7,11H2,1-4H3/t12-,13-/m1/s1.
What are the key properties of [2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 4-(dimethylamino)-3-nitrobenzoate?
[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 4-(dimethylamino)-3-nitrobenzoate has a molecular weight of 363.41 g/mol, XLogP of 2.61, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 4-(dimethylamino)-3-nitrobenzoate is sourced from PubChem (CID 7257342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).