methyl 2-[1-(5-bromo-3-nitro-2-pyridinyl)piperidin-4-yl]-2-hydroxyacetate

C13H16BrN3O5 — CID 133398953

IUPACmethyl 2-[1-(5-bromo-3-nitro-2-pyridinyl)piperidin-4-yl]-2-hydroxyacetate
SMILESCOC(=O)C(O)C1CCN(c2ncc(Br)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C13H16BrN3O5/c1-22-13(19)11(18)8-2-4-16(5-3-8)12-10(17(20)21)6-9(14)7-15-12/h6-8,11,18H,2-5H2,1H3
InChIKeyRZLRZNBSZYGIQR-UHFFFAOYSA-N
MW374.19 g/mol
LogP1.50
Rot. Bonds4

About methyl 2-[1-(5-bromo-3-nitro-2-pyridinyl)piperidin-4-yl]-2-hydroxyacetate

methyl 2-[1-(5-bromo-3-nitro-2-pyridinyl)piperidin-4-yl]-2-hydroxyacetate (PubChem CID 133398953) has the molecular formula C13H16BrN3O5 and a molecular weight of 374.19 g/mol. Its IUPAC name is methyl 2-[1-(5-bromo-3-nitro-2-pyridinyl)piperidin-4-yl]-2-hydroxyacetate.

Molecular Properties

Compound Namemethyl 2-[1-(5-bromo-3-nitro-2-pyridinyl)piperidin-4-yl]-2-hydroxyacetate
PubChem CID133398953
Molecular FormulaC13H16BrN3O5
Molecular Weight374.19 g/mol
Exact Mass373.03
IUPAC Namemethyl 2-[1-(5-bromo-3-nitro-2-pyridinyl)piperidin-4-yl]-2-hydroxyacetate
SMILESCOC(=O)C(O)C1CCN(c2ncc(Br)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C13H16BrN3O5/c1-22-13(19)11(18)8-2-4-16(5-3-8)12-10(17(20)21)6-9(14)7-15-12/h6-8,11,18H,2-5H2,1H3
InChIKeyRZLRZNBSZYGIQR-UHFFFAOYSA-N
XLogP1.50
TPSA105.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.19
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

5-bromo-2-(4-methoxypiperidin-1-yl)-3-nitropyridine
CID 61375860
5-bromo-2-(4-ethylpiperidin-1-yl)-3-nitropyridine
CID 61421763
methyl 2-hydroxy-2-[1-(4-methyl-3-nitro-2-pyridinyl)piperidin-4-yl]acetate
CID 133398941
5-bromo-2-(4-tert-butylpiperidin-1-yl)-3-nitropyridine
CID 62085266
1-(5-bromo-3-nitro-2-pyridinyl)pyrrolidine-3-carboxamide
CID 103768234
1-(5-bromo-3-nitro-2-pyridinyl)-N-methylpyrrolidin-3-amine
CID 113282049
1-(5-bromo-3-nitro-2-pyridinyl)-N-methylpiperidin-3-amine
CID 62545848
ethyl (2S)-1-(5-bromo-3-nitro-2-pyridinyl)pyrrolidine-2-carboxylate
CID 58324356
methyl 2-[1-(6-bromoquinazolin-4-yl)piperidin-4-yl]-2-hydroxyacetate
CID 133398939
methyl (3S)-1-(5-bromo-3-nitro-2-pyridinyl)-3-fluoropyrrolidine-3-carboxylate
CID 97321251
1-(5-bromo-3-nitro-2-pyridinyl)piperidin-3-amine
CID 61297983
3-(5-bromo-3-nitro-2-pyridinyl)-8-oxa-3-azabicyclo[3.2.1]octane
CID 66369355

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-(5-bromo-3-nitro-2-pyridinyl)piperidin-4-yl]-2-hydroxyacetate?
The IUPAC name of methyl 2-[1-(5-bromo-3-nitro-2-pyridinyl)piperidin-4-yl]-2-hydroxyacetate (CID 133398953) is methyl 2-[1-(5-bromo-3-nitro-2-pyridinyl)piperidin-4-yl]-2-hydroxyacetate.
What is the SMILES notation for methyl 2-[1-(5-bromo-3-nitro-2-pyridinyl)piperidin-4-yl]-2-hydroxyacetate?
The canonical SMILES for methyl 2-[1-(5-bromo-3-nitro-2-pyridinyl)piperidin-4-yl]-2-hydroxyacetate is COC(=O)C(O)C1CCN(c2ncc(Br)cc2[N+](=O)[O-])CC1.
What is the InChIKey of methyl 2-[1-(5-bromo-3-nitro-2-pyridinyl)piperidin-4-yl]-2-hydroxyacetate?
The InChIKey is RZLRZNBSZYGIQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrN3O5/c1-22-13(19)11(18)8-2-4-16(5-3-8)12-10(17(20)21)6-9(14)7-15-12/h6-8,11,18H,2-5H2,1H3.
What are the key properties of methyl 2-[1-(5-bromo-3-nitro-2-pyridinyl)piperidin-4-yl]-2-hydroxyacetate?
methyl 2-[1-(5-bromo-3-nitro-2-pyridinyl)piperidin-4-yl]-2-hydroxyacetate has a molecular weight of 374.19 g/mol, XLogP of 1.50, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-(5-bromo-3-nitro-2-pyridinyl)piperidin-4-yl]-2-hydroxyacetate is sourced from PubChem (CID 133398953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).