[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 4-(dimethylamino)-3-nitrobenzoate

C18H25N3O5 — CID 7261945

IUPAC[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 4-(dimethylamino)-3-nitrobenzoate
SMILESC[C@@H]1C[C@@H](C)CN(C(=O)COC(=O)c2ccc(N(C)C)c([N+](=O)[O-])c2)C1
InChIInChI=1S/C18H25N3O5/c1-12-7-13(2)10-20(9-12)17(22)11-26-18(23)14-5-6-15(19(3)4)16(8-14)21(24)25/h5-6,8,12-13H,7,9-11H2,1-4H3/t12-,13-/m1/s1
InChIKeyNAUIMAJPIZBFGH-CHWSQXEVSA-N
MW363.41 g/mol
LogP2.32
Rot. Bonds5

About [2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 4-(dimethylamino)-3-nitrobenzoate

[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 4-(dimethylamino)-3-nitrobenzoate (PubChem CID 7261945) has the molecular formula C18H25N3O5 and a molecular weight of 363.41 g/mol. Its IUPAC name is [2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 4-(dimethylamino)-3-nitrobenzoate.

Molecular Properties

Compound Name[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 4-(dimethylamino)-3-nitrobenzoate
PubChem CID7261945
Molecular FormulaC18H25N3O5
Molecular Weight363.41 g/mol
Exact Mass363.18
IUPAC Name[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 4-(dimethylamino)-3-nitrobenzoate
SMILESC[C@@H]1C[C@@H](C)CN(C(=O)COC(=O)c2ccc(N(C)C)c([N+](=O)[O-])c2)C1
InChIInChI=1S/C18H25N3O5/c1-12-7-13(2)10-20(9-12)17(22)11-26-18(23)14-5-6-15(19(3)4)16(8-14)21(24)25/h5-6,8,12-13H,7,9-11H2,1-4H3/t12-,13-/m1/s1
InChIKeyNAUIMAJPIZBFGH-CHWSQXEVSA-N
XLogP2.32
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 ≤ 52.32
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'}

Analyze [2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 4-(dimethylamino)-3-nitrobenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] 4-(dimethylamino)-3-nitrobenzoate
CID 7650568
(2-oxo-2-piperidin-1-ylethyl) 4-(dimethylamino)-3-nitrobenzoate
CID 7257339
[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 4-methoxy-3-nitrobenzoate
CID 2562429
[2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 3-nitro-4-piperidin-1-ylbenzoate
CID 7378888
[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 4-morpholin-4-yl-3-nitrobenzoate
CID 7780879
[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 4-(dimethylamino)-3-nitrobenzoate
CID 7257342
(2-oxo-2-piperidin-1-ylethyl) 4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-3-nitrobenzoate
CID 7765700
[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 4-(benzylamino)-3-nitrobenzoate
CID 7405781
(3,3-dimethyl-2-oxobutyl) 4-(dimethylamino)-3-nitrobenzoate
CID 7261937
[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzoate
CID 23876377
[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 4-chloro-2-nitrobenzoate
CID 2504806
[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] 4-bromo-3-nitrobenzoate
CID 7726132

Frequently Asked Questions

What is the IUPAC name of [2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 4-(dimethylamino)-3-nitrobenzoate?
The IUPAC name of [2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 4-(dimethylamino)-3-nitrobenzoate (CID 7261945) is [2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 4-(dimethylamino)-3-nitrobenzoate.
What is the SMILES notation for [2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 4-(dimethylamino)-3-nitrobenzoate?
The canonical SMILES for [2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 4-(dimethylamino)-3-nitrobenzoate is C[C@@H]1C[C@@H](C)CN(C(=O)COC(=O)c2ccc(N(C)C)c([N+](=O)[O-])c2)C1.
What is the InChIKey of [2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 4-(dimethylamino)-3-nitrobenzoate?
The InChIKey is NAUIMAJPIZBFGH-CHWSQXEVSA-N. The full InChI is InChI=1S/C18H25N3O5/c1-12-7-13(2)10-20(9-12)17(22)11-26-18(23)14-5-6-15(19(3)4)16(8-14)21(24)25/h5-6,8,12-13H,7,9-11H2,1-4H3/t12-,13-/m1/s1.
What are the key properties of [2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 4-(dimethylamino)-3-nitrobenzoate?
[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 4-(dimethylamino)-3-nitrobenzoate has a molecular weight of 363.41 g/mol, XLogP of 2.32, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 4-(dimethylamino)-3-nitrobenzoate is sourced from PubChem (CID 7261945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).