ethyl 1-(4-methylsulfanyl-3-nitrobenzoyl)piperidine-4-carboxylate

C16H20N2O5S — CID 4808933

IUPACethyl 1-(4-methylsulfanyl-3-nitrobenzoyl)piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)c2ccc(SC)c([N+](=O)[O-])c2)CC1
InChIInChI=1S/C16H20N2O5S/c1-3-23-16(20)11-6-8-17(9-7-11)15(19)12-4-5-14(24-2)13(10-12)18(21)22/h4-5,10-11H,3,6-9H2,1-2H3
InChIKeyCSHLLNRNEDOXMB-UHFFFAOYSA-N
MW352.41 g/mol
LogP2.73
Rot. Bonds5

About ethyl 1-(4-methylsulfanyl-3-nitrobenzoyl)piperidine-4-carboxylate

ethyl 1-(4-methylsulfanyl-3-nitrobenzoyl)piperidine-4-carboxylate (PubChem CID 4808933) has the molecular formula C16H20N2O5S and a molecular weight of 352.41 g/mol. Its IUPAC name is ethyl 1-(4-methylsulfanyl-3-nitrobenzoyl)piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(4-methylsulfanyl-3-nitrobenzoyl)piperidine-4-carboxylate
PubChem CID4808933
Molecular FormulaC16H20N2O5S
Molecular Weight352.41 g/mol
Exact Mass352.11
IUPAC Nameethyl 1-(4-methylsulfanyl-3-nitrobenzoyl)piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)c2ccc(SC)c([N+](=O)[O-])c2)CC1
InChIInChI=1S/C16H20N2O5S/c1-3-23-16(20)11-6-8-17(9-7-11)15(19)12-4-5-14(24-2)13(10-12)18(21)22/h4-5,10-11H,3,6-9H2,1-2H3
InChIKeyCSHLLNRNEDOXMB-UHFFFAOYSA-N
XLogP2.73
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.41
LogP ≤ 52.73
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'}

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Related Compounds

[4-(ethylaminomethyl)piperidin-1-yl]-(4-methylsulfanyl-3-nitrophenyl)methanone;hydrochloride
CID 119647028
[4-(methylaminomethyl)piperidin-1-yl]-(4-methylsulfanyl-3-nitrophenyl)methanone
CID 119545564
[(3R)-3-aminopyrrolidin-1-yl]-(4-methylsulfanyl-3-nitrophenyl)methanone
CID 119412091
[4-(2-methylpropyl)piperazin-1-yl]-(4-methylsulfanyl-3-nitrophenyl)methanone
CID 112765444
[2-(aminomethyl)pyrrolidin-1-yl]-(4-methylsulfanyl-3-nitrophenyl)methanone
CID 119633409
methyl 1-(3-methyl-4-nitrobenzoyl)piperidine-4-carboxylate
CID 884120
ethyl 1-(6-hydroxynaphthalene-2-carbonyl)piperidine-4-carboxylate
CID 134222495
ethyl 1-[3-fluoro-4-(trifluoromethyl)benzoyl]piperidine-4-carboxylate
CID 91730821
ethyl 1-(3-methyl-4-propan-2-yloxybenzoyl)piperidine-4-carboxylate
CID 110762331
[4-(4-methoxyphenyl)piperazin-1-yl]-(4-methylsulfanyl-3-nitrophenyl)methanone
CID 7568237
ethyl 1-(1,3-benzodioxole-5-carbonyl)piperidine-4-carboxylate
CID 660812
ethyl 1-(1H-indole-6-carbonyl)piperidine-4-carboxylate
CID 39715931

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(4-methylsulfanyl-3-nitrobenzoyl)piperidine-4-carboxylate?
The IUPAC name of ethyl 1-(4-methylsulfanyl-3-nitrobenzoyl)piperidine-4-carboxylate (CID 4808933) is ethyl 1-(4-methylsulfanyl-3-nitrobenzoyl)piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-(4-methylsulfanyl-3-nitrobenzoyl)piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-(4-methylsulfanyl-3-nitrobenzoyl)piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=O)c2ccc(SC)c([N+](=O)[O-])c2)CC1.
What is the InChIKey of ethyl 1-(4-methylsulfanyl-3-nitrobenzoyl)piperidine-4-carboxylate?
The InChIKey is CSHLLNRNEDOXMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O5S/c1-3-23-16(20)11-6-8-17(9-7-11)15(19)12-4-5-14(24-2)13(10-12)18(21)22/h4-5,10-11H,3,6-9H2,1-2H3.
What are the key properties of ethyl 1-(4-methylsulfanyl-3-nitrobenzoyl)piperidine-4-carboxylate?
ethyl 1-(4-methylsulfanyl-3-nitrobenzoyl)piperidine-4-carboxylate has a molecular weight of 352.41 g/mol, XLogP of 2.73, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(4-methylsulfanyl-3-nitrobenzoyl)piperidine-4-carboxylate is sourced from PubChem (CID 4808933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).