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

C15H17BrN2O5 — CID 7726132

IUPAC[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] 4-bromo-3-nitrobenzoate
SMILESC[C@@H]1CCCN(C(=O)COC(=O)c2ccc(Br)c([N+](=O)[O-])c2)C1
InChIInChI=1S/C15H17BrN2O5/c1-10-3-2-6-17(8-10)14(19)9-23-15(20)11-4-5-12(16)13(7-11)18(21)22/h4-5,7,10H,2-3,6,8-9H2,1H3/t10-/m1/s1
InChIKeyWKBCNDMCNFGHJJ-SNVBAGLBSA-N
MW385.21 g/mol
LogP2.77
Rot. Bonds4

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

[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] 4-bromo-3-nitrobenzoate (PubChem CID 7726132) has the molecular formula C15H17BrN2O5 and a molecular weight of 385.21 g/mol. Its IUPAC name is [2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] 4-bromo-3-nitrobenzoate.

Molecular Properties

Compound Name[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] 4-bromo-3-nitrobenzoate
PubChem CID7726132
Molecular FormulaC15H17BrN2O5
Molecular Weight385.21 g/mol
Exact Mass384.03
IUPAC Name[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] 4-bromo-3-nitrobenzoate
SMILESC[C@@H]1CCCN(C(=O)COC(=O)c2ccc(Br)c([N+](=O)[O-])c2)C1
InChIInChI=1S/C15H17BrN2O5/c1-10-3-2-6-17(8-10)14(19)9-23-15(20)11-4-5-12(16)13(7-11)18(21)22/h4-5,7,10H,2-3,6,8-9H2,1H3/t10-/m1/s1
InChIKeyWKBCNDMCNFGHJJ-SNVBAGLBSA-N
XLogP2.77
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.21
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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)-3-methylpiperidin-1-yl]-2-oxoethyl] 4-methylsulfanyl-3-nitrobenzoate
CID 7362037
[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] 4-(dimethylamino)-3-nitrobenzoate
CID 7650568
[2-(3-methylpiperidin-1-yl)-2-oxoethyl] 4-(ethylamino)-3-nitrobenzoate
CID 4607813
(2-oxo-2-piperidin-1-ylethyl) 4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzoate
CID 7376617
[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 4-bromo-3-nitrobenzoate
CID 7363353
[2-(3-methylpiperidin-1-yl)-2-oxoethyl] 4-(4-chloro-2-nitrophenoxy)benzoate
CID 42971500
[2-[methyl-(4-methylcyclohexyl)amino]-2-oxoethyl] 4-bromo-3-nitrobenzoate
CID 8568938
[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] 4-methylbenzoate
CID 2355163
methyl 1-[2-[4-(3-methylpiperidin-1-yl)-3-nitrobenzoyl]oxyacetyl]piperidine-4-carboxylate
CID 42965454
(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-(dimethylamino)-3-nitrobenzoate
CID 7261945
[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-bromo-3-nitrobenzoate?
The IUPAC name of [2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] 4-bromo-3-nitrobenzoate (CID 7726132) is [2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] 4-bromo-3-nitrobenzoate.
What is the SMILES notation for [2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] 4-bromo-3-nitrobenzoate?
The canonical SMILES for [2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] 4-bromo-3-nitrobenzoate is C[C@@H]1CCCN(C(=O)COC(=O)c2ccc(Br)c([N+](=O)[O-])c2)C1.
What is the InChIKey of [2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] 4-bromo-3-nitrobenzoate?
The InChIKey is WKBCNDMCNFGHJJ-SNVBAGLBSA-N. The full InChI is InChI=1S/C15H17BrN2O5/c1-10-3-2-6-17(8-10)14(19)9-23-15(20)11-4-5-12(16)13(7-11)18(21)22/h4-5,7,10H,2-3,6,8-9H2,1H3/t10-/m1/s1.
What are the key properties of [2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] 4-bromo-3-nitrobenzoate?
[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] 4-bromo-3-nitrobenzoate has a molecular weight of 385.21 g/mol, XLogP of 2.77, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] 4-bromo-3-nitrobenzoate is sourced from PubChem (CID 7726132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).