[2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 3-nitro-4-piperidin-1-ylbenzoate

C21H29N3O5 — CID 7378888

IUPAC[2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 3-nitro-4-piperidin-1-ylbenzoate
SMILESC[C@@H]1C[C@H](C)CN(C(=O)COC(=O)c2ccc(N3CCCCC3)c([N+](=O)[O-])c2)C1
InChIInChI=1S/C21H29N3O5/c1-15-10-16(2)13-23(12-15)20(25)14-29-21(26)17-6-7-18(19(11-17)24(27)28)22-8-4-3-5-9-22/h6-7,11,15-16H,3-5,8-10,12-14H2,1-2H3/t15-,16+
InChIKeyOAGVMVPFBCQFTK-IYBDPMFKSA-N
MW403.48 g/mol
LogP3.25
Rot. Bonds5

About [2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 3-nitro-4-piperidin-1-ylbenzoate

[2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 3-nitro-4-piperidin-1-ylbenzoate (PubChem CID 7378888) has the molecular formula C21H29N3O5 and a molecular weight of 403.48 g/mol. Its IUPAC name is [2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 3-nitro-4-piperidin-1-ylbenzoate.

Molecular Properties

Compound Name[2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 3-nitro-4-piperidin-1-ylbenzoate
PubChem CID7378888
Molecular FormulaC21H29N3O5
Molecular Weight403.48 g/mol
Exact Mass403.21
IUPAC Name[2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 3-nitro-4-piperidin-1-ylbenzoate
SMILESC[C@@H]1C[C@H](C)CN(C(=O)COC(=O)c2ccc(N3CCCCC3)c([N+](=O)[O-])c2)C1
InChIInChI=1S/C21H29N3O5/c1-15-10-16(2)13-23(12-15)20(25)14-29-21(26)17-6-7-18(19(11-17)24(27)28)22-8-4-3-5-9-22/h6-7,11,15-16H,3-5,8-10,12-14H2,1-2H3/t15-,16+
InChIKeyOAGVMVPFBCQFTK-IYBDPMFKSA-N
XLogP3.25
TPSA92.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.48
LogP ≤ 53.25
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,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 3-nitro-4-piperidin-1-ylbenzoate with MolForge

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Launch Full Analysis

Related Compounds

(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-morpholin-4-yl-3-nitrobenzoate
CID 7780879
(2-oxo-2-piperidin-1-ylethyl) 3-nitro-4-pyrrolidin-1-ylbenzoate
CID 3684221
(2-oxo-2-piperidin-1-ylethyl) 4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzoate
CID 7376617
[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 4-(dimethylamino)-3-nitrobenzoate
CID 7261945
[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 3-nitro-4-piperidin-1-ylbenzoate
CID 7378943
[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 4-methoxy-3-nitrobenzoate
CID 2562429
methyl 1-[2-[4-(3-methylpiperidin-1-yl)-3-nitrobenzoyl]oxyacetyl]piperidine-4-carboxylate
CID 42965454
(2-amino-2-oxoethyl) 3-nitro-4-pyrrolidin-1-ylbenzoate
CID 7858037
[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 4-(3,5-dimethylpiperidin-1-yl)-3-nitrobenzoate
CID 23907963
[2-(4-nitrophenyl)-2-oxoethyl] 3-nitro-4-piperidin-1-ylbenzoate
CID 23936138
(2-oxo-2-piperidin-1-ylethyl) 4-(dimethylamino)-3-nitrobenzoate
CID 7257339

Frequently Asked Questions

What is the IUPAC name of [2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 3-nitro-4-piperidin-1-ylbenzoate?
The IUPAC name of [2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 3-nitro-4-piperidin-1-ylbenzoate (CID 7378888) is [2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 3-nitro-4-piperidin-1-ylbenzoate.
What is the SMILES notation for [2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 3-nitro-4-piperidin-1-ylbenzoate?
The canonical SMILES for [2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 3-nitro-4-piperidin-1-ylbenzoate is C[C@@H]1C[C@H](C)CN(C(=O)COC(=O)c2ccc(N3CCCCC3)c([N+](=O)[O-])c2)C1.
What is the InChIKey of [2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 3-nitro-4-piperidin-1-ylbenzoate?
The InChIKey is OAGVMVPFBCQFTK-IYBDPMFKSA-N. The full InChI is InChI=1S/C21H29N3O5/c1-15-10-16(2)13-23(12-15)20(25)14-29-21(26)17-6-7-18(19(11-17)24(27)28)22-8-4-3-5-9-22/h6-7,11,15-16H,3-5,8-10,12-14H2,1-2H3/t15-,16+.
What are the key properties of [2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 3-nitro-4-piperidin-1-ylbenzoate?
[2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 3-nitro-4-piperidin-1-ylbenzoate has a molecular weight of 403.48 g/mol, XLogP of 3.25, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 3-nitro-4-piperidin-1-ylbenzoate is sourced from PubChem (CID 7378888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).