[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 2-(dimethylamino)-5-nitrobenzoate

C18H25N3O5 — CID 7684943

IUPAC[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 2-(dimethylamino)-5-nitrobenzoate
SMILESC[C@@H]1CCC[C@H](C)N1C(=O)COC(=O)c1cc([N+](=O)[O-])ccc1N(C)C
InChIInChI=1S/C18H25N3O5/c1-12-6-5-7-13(2)20(12)17(22)11-26-18(23)15-10-14(21(24)25)8-9-16(15)19(3)4/h8-10,12-13H,5-7,11H2,1-4H3/t12-,13+
InChIKeyQRIPJUKPQUCZBB-BETUJISGSA-N
MW363.41 g/mol
LogP2.61
Rot. Bonds5

About [2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 2-(dimethylamino)-5-nitrobenzoate

[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 2-(dimethylamino)-5-nitrobenzoate (PubChem CID 7684943) has the molecular formula C18H25N3O5 and a molecular weight of 363.41 g/mol. Its IUPAC name is [2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 2-(dimethylamino)-5-nitrobenzoate.

Molecular Properties

Compound Name[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 2-(dimethylamino)-5-nitrobenzoate
PubChem CID7684943
Molecular FormulaC18H25N3O5
Molecular Weight363.41 g/mol
Exact Mass363.18
IUPAC Name[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 2-(dimethylamino)-5-nitrobenzoate
SMILESC[C@@H]1CCC[C@H](C)N1C(=O)COC(=O)c1cc([N+](=O)[O-])ccc1N(C)C
InChIInChI=1S/C18H25N3O5/c1-12-6-5-7-13(2)20(12)17(22)11-26-18(23)15-10-14(21(24)25)8-9-16(15)19(3)4/h8-10,12-13H,5-7,11H2,1-4H3/t12-,13+
InChIKeyQRIPJUKPQUCZBB-BETUJISGSA-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': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'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-(dimethylamino)-3-nitrobenzoate
CID 7257342
[2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-(dimethylamino)-5-nitrobenzoate
CID 11913267
[2-(cyclohexylcarbamoylamino)-2-oxoethyl] 2-(dimethylamino)-5-nitrobenzoate
CID 7684669
1-(2,6-dimethylpiperidin-1-yl)-2-(3-nitrophenoxy)ethanone
CID 78762245
[2-(2,6-dichloroanilino)-2-oxoethyl] 2-(dimethylamino)-5-nitrobenzoate
CID 7684906
[2-oxo-2-(4-propan-2-ylphenyl)ethyl] 2-(dimethylamino)-5-nitrobenzoate
CID 7684927
[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 4-bromo-3-nitrobenzoate
CID 7363353
[2-[3-(cyclopropylcarbamoyl)anilino]-2-oxoethyl] 2-(dimethylamino)-5-nitrobenzoate
CID 55467414
[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 2-(dimethylamino)-5-nitrobenzoate
CID 55311618
[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 2-[(3-nitrobenzoyl)amino]acetate
CID 7843734
[2-(3,4-dimethylanilino)-2-oxoethyl] 2-(dimethylamino)-5-nitrobenzoate
CID 7684824
[2-[[(1R)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 2-(dimethylamino)-5-nitrobenzoate
CID 7684676

Frequently Asked Questions

What is the IUPAC name of [2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 2-(dimethylamino)-5-nitrobenzoate?
The IUPAC name of [2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 2-(dimethylamino)-5-nitrobenzoate (CID 7684943) is [2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 2-(dimethylamino)-5-nitrobenzoate.
What is the SMILES notation for [2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 2-(dimethylamino)-5-nitrobenzoate?
The canonical SMILES for [2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 2-(dimethylamino)-5-nitrobenzoate is C[C@@H]1CCC[C@H](C)N1C(=O)COC(=O)c1cc([N+](=O)[O-])ccc1N(C)C.
What is the InChIKey of [2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 2-(dimethylamino)-5-nitrobenzoate?
The InChIKey is QRIPJUKPQUCZBB-BETUJISGSA-N. The full InChI is InChI=1S/C18H25N3O5/c1-12-6-5-7-13(2)20(12)17(22)11-26-18(23)15-10-14(21(24)25)8-9-16(15)19(3)4/h8-10,12-13H,5-7,11H2,1-4H3/t12-,13+.
What are the key properties of [2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 2-(dimethylamino)-5-nitrobenzoate?
[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 2-(dimethylamino)-5-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-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 2-(dimethylamino)-5-nitrobenzoate is sourced from PubChem (CID 7684943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).