ethyl 2-[1-(5-methylsulfonyl-3-nitro-2-pyridinyl)piperidin-4-yl]acetate

C15H21N3O6S — CID 71238455

IUPACethyl 2-[1-(5-methylsulfonyl-3-nitro-2-pyridinyl)piperidin-4-yl]acetate
SMILESCCOC(=O)CC1CCN(c2ncc(S(C)(=O)=O)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C15H21N3O6S/c1-3-24-14(19)8-11-4-6-17(7-5-11)15-13(18(20)21)9-12(10-16-15)25(2,22)23/h9-11H,3-8H2,1-2H3
InChIKeyPQHBOUOIJXDDNW-UHFFFAOYSA-N
MW371.42 g/mol
LogP1.56
Rot. Bonds6

About ethyl 2-[1-(5-methylsulfonyl-3-nitro-2-pyridinyl)piperidin-4-yl]acetate

ethyl 2-[1-(5-methylsulfonyl-3-nitro-2-pyridinyl)piperidin-4-yl]acetate (PubChem CID 71238455) has the molecular formula C15H21N3O6S and a molecular weight of 371.42 g/mol. Its IUPAC name is ethyl 2-[1-(5-methylsulfonyl-3-nitro-2-pyridinyl)piperidin-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[1-(5-methylsulfonyl-3-nitro-2-pyridinyl)piperidin-4-yl]acetate
PubChem CID71238455
Molecular FormulaC15H21N3O6S
Molecular Weight371.42 g/mol
Exact Mass371.12
IUPAC Nameethyl 2-[1-(5-methylsulfonyl-3-nitro-2-pyridinyl)piperidin-4-yl]acetate
SMILESCCOC(=O)CC1CCN(c2ncc(S(C)(=O)=O)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C15H21N3O6S/c1-3-24-14(19)8-11-4-6-17(7-5-11)15-13(18(20)21)9-12(10-16-15)25(2,22)23/h9-11H,3-8H2,1-2H3
InChIKeyPQHBOUOIJXDDNW-UHFFFAOYSA-N
XLogP1.56
TPSA119.71 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.42
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-ethylpiperidin-1-yl)-3-nitropyridine
CID 61421763
6-(3-ethylpyrrolidin-1-yl)-5-nitropyridine-3-carboxylic acid
CID 113417729
1-(5-methyl-3-nitro-2-pyridinyl)piperidin-4-ol
CID 66281161
methyl 2-[1-(5-bromo-3-nitro-2-pyridinyl)piperidin-4-yl]-2-hydroxyacetate
CID 133398953
[1-(4-methylsulfonyl-2-nitrophenyl)piperidin-4-yl]methanol
CID 60504621
N-(cyclopropylmethyl)-1-(5-methyl-3-nitro-2-pyridinyl)piperidin-4-amine
CID 115307507
ethyl 1-(3-nitro-2-pyridinyl)piperidine-4-carboxylate
CID 60631682
6-(4-methoxypiperidin-1-yl)-5-nitropyridine-3-carboxylic acid
CID 81438441
6-(3-ethylpyrrolidin-1-yl)-N'-hydroxy-5-nitropyridine-3-carboximidamide
CID 103470512
ethyl 1-[4-(4-methylpiperidin-1-yl)sulfonyl-2-nitrophenyl]piperidine-4-carboxylate
CID 17476824
6-(4-carbamoylpiperidin-1-yl)-5-nitropyridine-3-carboxylic acid
CID 81441699
6-(4-acetylpiperidin-1-yl)-5-nitropyridine-3-carbonitrile
CID 103470116

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[1-(5-methylsulfonyl-3-nitro-2-pyridinyl)piperidin-4-yl]acetate?
The IUPAC name of ethyl 2-[1-(5-methylsulfonyl-3-nitro-2-pyridinyl)piperidin-4-yl]acetate (CID 71238455) is ethyl 2-[1-(5-methylsulfonyl-3-nitro-2-pyridinyl)piperidin-4-yl]acetate.
What is the SMILES notation for ethyl 2-[1-(5-methylsulfonyl-3-nitro-2-pyridinyl)piperidin-4-yl]acetate?
The canonical SMILES for ethyl 2-[1-(5-methylsulfonyl-3-nitro-2-pyridinyl)piperidin-4-yl]acetate is CCOC(=O)CC1CCN(c2ncc(S(C)(=O)=O)cc2[N+](=O)[O-])CC1.
What is the InChIKey of ethyl 2-[1-(5-methylsulfonyl-3-nitro-2-pyridinyl)piperidin-4-yl]acetate?
The InChIKey is PQHBOUOIJXDDNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O6S/c1-3-24-14(19)8-11-4-6-17(7-5-11)15-13(18(20)21)9-12(10-16-15)25(2,22)23/h9-11H,3-8H2,1-2H3.
What are the key properties of ethyl 2-[1-(5-methylsulfonyl-3-nitro-2-pyridinyl)piperidin-4-yl]acetate?
ethyl 2-[1-(5-methylsulfonyl-3-nitro-2-pyridinyl)piperidin-4-yl]acetate has a molecular weight of 371.42 g/mol, XLogP of 1.56, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[1-(5-methylsulfonyl-3-nitro-2-pyridinyl)piperidin-4-yl]acetate is sourced from PubChem (CID 71238455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).