[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] 4-(dimethylamino)-3-nitrobenzoate

C17H23N3O5 — CID 7650568

IUPAC[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] 4-(dimethylamino)-3-nitrobenzoate
SMILESC[C@@H]1CCCN(C(=O)COC(=O)c2ccc(N(C)C)c([N+](=O)[O-])c2)C1
InChIInChI=1S/C17H23N3O5/c1-12-5-4-8-19(10-12)16(21)11-25-17(22)13-6-7-14(18(2)3)15(9-13)20(23)24/h6-7,9,12H,4-5,8,10-11H2,1-3H3/t12-/m1/s1
InChIKeyMEVTXZRXSHJLLV-GFCCVEGCSA-N
MW349.39 g/mol
LogP2.08
Rot. Bonds5

About [2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] 4-(dimethylamino)-3-nitrobenzoate

[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] 4-(dimethylamino)-3-nitrobenzoate (PubChem CID 7650568) has the molecular formula C17H23N3O5 and a molecular weight of 349.39 g/mol. Its IUPAC name is [2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] 4-(dimethylamino)-3-nitrobenzoate.

Molecular Properties

Compound Name[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] 4-(dimethylamino)-3-nitrobenzoate
PubChem CID7650568
Molecular FormulaC17H23N3O5
Molecular Weight349.39 g/mol
Exact Mass349.16
IUPAC Name[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] 4-(dimethylamino)-3-nitrobenzoate
SMILESC[C@@H]1CCCN(C(=O)COC(=O)c2ccc(N(C)C)c([N+](=O)[O-])c2)C1
InChIInChI=1S/C17H23N3O5/c1-12-5-4-8-19(10-12)16(21)11-25-17(22)13-6-7-14(18(2)3)15(9-13)20(23)24/h6-7,9,12H,4-5,8,10-11H2,1-3H3/t12-/m1/s1
InChIKeyMEVTXZRXSHJLLV-GFCCVEGCSA-N
XLogP2.08
TPSA92.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 52.08
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-[(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-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] 4-bromo-3-nitrobenzoate
CID 7726132
[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] 4-methylsulfanyl-3-nitrobenzoate
CID 7362037
[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 4-(dimethylamino)-3-nitrobenzoate
CID 7257342
(2-oxo-2-piperidin-1-ylethyl) 4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzoate
CID 7376617
[2-(3-methylpiperidin-1-yl)-2-oxoethyl] 4-(ethylamino)-3-nitrobenzoate
CID 4607813
(2-oxo-2-piperidin-1-ylethyl) 4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-3-nitrobenzoate
CID 7765700
[2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 3-nitro-4-piperidin-1-ylbenzoate
CID 7378888
methyl 1-[2-[4-(3-methylpiperidin-1-yl)-3-nitrobenzoyl]oxyacetyl]piperidine-4-carboxylate
CID 42965454
[2-(3-methylpiperidin-1-yl)-2-oxoethyl] 4-(4-chloro-2-nitrophenoxy)benzoate
CID 42971500
[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 4-methoxy-3-nitrobenzoate
CID 2562429

Frequently Asked Questions

What is the IUPAC name of [2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] 4-(dimethylamino)-3-nitrobenzoate?
The IUPAC name of [2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] 4-(dimethylamino)-3-nitrobenzoate (CID 7650568) is [2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] 4-(dimethylamino)-3-nitrobenzoate.
What is the SMILES notation for [2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] 4-(dimethylamino)-3-nitrobenzoate?
The canonical SMILES for [2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] 4-(dimethylamino)-3-nitrobenzoate is C[C@@H]1CCCN(C(=O)COC(=O)c2ccc(N(C)C)c([N+](=O)[O-])c2)C1.
What is the InChIKey of [2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] 4-(dimethylamino)-3-nitrobenzoate?
The InChIKey is MEVTXZRXSHJLLV-GFCCVEGCSA-N. The full InChI is InChI=1S/C17H23N3O5/c1-12-5-4-8-19(10-12)16(21)11-25-17(22)13-6-7-14(18(2)3)15(9-13)20(23)24/h6-7,9,12H,4-5,8,10-11H2,1-3H3/t12-/m1/s1.
What are the key properties of [2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] 4-(dimethylamino)-3-nitrobenzoate?
[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] 4-(dimethylamino)-3-nitrobenzoate has a molecular weight of 349.39 g/mol, XLogP of 2.08, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] 4-(dimethylamino)-3-nitrobenzoate is sourced from PubChem (CID 7650568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).