methyl 2-hydroxy-2-[1-(4-methyl-3-nitro-2-pyridinyl)piperidin-4-yl]acetate

C14H19N3O5 — CID 133398941

IUPACmethyl 2-hydroxy-2-[1-(4-methyl-3-nitro-2-pyridinyl)piperidin-4-yl]acetate
SMILESCOC(=O)C(O)C1CCN(c2nccc(C)c2[N+](=O)[O-])CC1
InChIInChI=1S/C14H19N3O5/c1-9-3-6-15-13(11(9)17(20)21)16-7-4-10(5-8-16)12(18)14(19)22-2/h3,6,10,12,18H,4-5,7-8H2,1-2H3
InChIKeyDKNXSQNRHYYTNE-UHFFFAOYSA-N
MW309.32 g/mol
LogP1.05
Rot. Bonds4

About methyl 2-hydroxy-2-[1-(4-methyl-3-nitro-2-pyridinyl)piperidin-4-yl]acetate

methyl 2-hydroxy-2-[1-(4-methyl-3-nitro-2-pyridinyl)piperidin-4-yl]acetate (PubChem CID 133398941) has the molecular formula C14H19N3O5 and a molecular weight of 309.32 g/mol. Its IUPAC name is methyl 2-hydroxy-2-[1-(4-methyl-3-nitro-2-pyridinyl)piperidin-4-yl]acetate.

Molecular Properties

Compound Namemethyl 2-hydroxy-2-[1-(4-methyl-3-nitro-2-pyridinyl)piperidin-4-yl]acetate
PubChem CID133398941
Molecular FormulaC14H19N3O5
Molecular Weight309.32 g/mol
Exact Mass309.13
IUPAC Namemethyl 2-hydroxy-2-[1-(4-methyl-3-nitro-2-pyridinyl)piperidin-4-yl]acetate
SMILESCOC(=O)C(O)C1CCN(c2nccc(C)c2[N+](=O)[O-])CC1
InChIInChI=1S/C14H19N3O5/c1-9-3-6-15-13(11(9)17(20)21)16-7-4-10(5-8-16)12(18)14(19)22-2/h3,6,10,12,18H,4-5,7-8H2,1-2H3
InChIKeyDKNXSQNRHYYTNE-UHFFFAOYSA-N
XLogP1.05
TPSA105.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.32
LogP ≤ 51.05
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

methyl 2-[1-(5-bromo-3-nitro-2-pyridinyl)piperidin-4-yl]-2-hydroxyacetate
CID 133398953
3-[methyl-[1-(4-methyl-3-nitro-2-pyridinyl)piperidin-4-yl]amino]propan-1-ol
CID 133315438
1-(4-methyl-3-nitro-2-pyridinyl)-4-(1H-1,2,4-triazol-5-yl)piperazine
CID 126823469
4-methyl-1-(4-methyl-3-nitro-2-pyridinyl)piperidine-2-carboxylic acid
CID 114422330
1-[1-(6-methoxy-5-nitropyrimidin-4-yl)piperidin-4-yl]ethanol
CID 106837258
4-methyl-3-nitro-2-[(3S)-3-pyridin-2-ylpiperidin-1-yl]pyridine
CID 125424049
1-(4-methyl-3-nitro-2-pyridinyl)-3-methylsulfanylazepane
CID 133394967
methyl 2-hydroxy-2-(1-pyrido[2,3-b]pyrazin-6-ylpiperidin-4-yl)acetate
CID 133398917
1-(3-fluoro-4-methoxyphenyl)-4-(4-methyl-3-nitro-2-pyridinyl)piperazine
CID 133348240
methyl 2-[1-(6-bromoquinazolin-4-yl)piperidin-4-yl]-2-hydroxyacetate
CID 133398939
(3S)-3-[4-(4-methyl-3-nitro-2-pyridinyl)piperazin-1-yl]-1-phenylpyrrolidin-2-one
CID 99808444
1-[1-(6-chloro-5-nitropyrimidin-4-yl)piperidin-4-yl]ethanol
CID 106836974

Frequently Asked Questions

What is the IUPAC name of methyl 2-hydroxy-2-[1-(4-methyl-3-nitro-2-pyridinyl)piperidin-4-yl]acetate?
The IUPAC name of methyl 2-hydroxy-2-[1-(4-methyl-3-nitro-2-pyridinyl)piperidin-4-yl]acetate (CID 133398941) is methyl 2-hydroxy-2-[1-(4-methyl-3-nitro-2-pyridinyl)piperidin-4-yl]acetate.
What is the SMILES notation for methyl 2-hydroxy-2-[1-(4-methyl-3-nitro-2-pyridinyl)piperidin-4-yl]acetate?
The canonical SMILES for methyl 2-hydroxy-2-[1-(4-methyl-3-nitro-2-pyridinyl)piperidin-4-yl]acetate is COC(=O)C(O)C1CCN(c2nccc(C)c2[N+](=O)[O-])CC1.
What is the InChIKey of methyl 2-hydroxy-2-[1-(4-methyl-3-nitro-2-pyridinyl)piperidin-4-yl]acetate?
The InChIKey is DKNXSQNRHYYTNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O5/c1-9-3-6-15-13(11(9)17(20)21)16-7-4-10(5-8-16)12(18)14(19)22-2/h3,6,10,12,18H,4-5,7-8H2,1-2H3.
What are the key properties of methyl 2-hydroxy-2-[1-(4-methyl-3-nitro-2-pyridinyl)piperidin-4-yl]acetate?
methyl 2-hydroxy-2-[1-(4-methyl-3-nitro-2-pyridinyl)piperidin-4-yl]acetate has a molecular weight of 309.32 g/mol, XLogP of 1.05, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-hydroxy-2-[1-(4-methyl-3-nitro-2-pyridinyl)piperidin-4-yl]acetate is sourced from PubChem (CID 133398941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).