methyl 1-[2-(3-nitro-4-sulfanylphenyl)prop-2-enoyl]-4-oxopiperidine-3-carboxylate

C16H16N2O6S — CID 23034593

IUPACmethyl 1-[2-(3-nitro-4-sulfanylphenyl)prop-2-enoyl]-4-oxopiperidine-3-carboxylate
SMILESC=C(C(=O)N1CCC(=O)C(C(=O)OC)C1)c1ccc(S)c([N+](=O)[O-])c1
InChIInChI=1S/C16H16N2O6S/c1-9(10-3-4-14(25)12(7-10)18(22)23)15(20)17-6-5-13(19)11(8-17)16(21)24-2/h3-4,7,11,25H,1,5-6,8H2,2H3
InChIKeyICMBTGUDOCJXMH-UHFFFAOYSA-N
MW364.38 g/mol
LogP1.49
Rot. Bonds4

About methyl 1-[2-(3-nitro-4-sulfanylphenyl)prop-2-enoyl]-4-oxopiperidine-3-carboxylate

methyl 1-[2-(3-nitro-4-sulfanylphenyl)prop-2-enoyl]-4-oxopiperidine-3-carboxylate (PubChem CID 23034593) has the molecular formula C16H16N2O6S and a molecular weight of 364.38 g/mol. Its IUPAC name is methyl 1-[2-(3-nitro-4-sulfanylphenyl)prop-2-enoyl]-4-oxopiperidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-(3-nitro-4-sulfanylphenyl)prop-2-enoyl]-4-oxopiperidine-3-carboxylate
PubChem CID23034593
Molecular FormulaC16H16N2O6S
Molecular Weight364.38 g/mol
Exact Mass364.07
IUPAC Namemethyl 1-[2-(3-nitro-4-sulfanylphenyl)prop-2-enoyl]-4-oxopiperidine-3-carboxylate
SMILESC=C(C(=O)N1CCC(=O)C(C(=O)OC)C1)c1ccc(S)c([N+](=O)[O-])c1
InChIInChI=1S/C16H16N2O6S/c1-9(10-3-4-14(25)12(7-10)18(22)23)15(20)17-6-5-13(19)11(8-17)16(21)24-2/h3-4,7,11,25H,1,5-6,8H2,2H3
InChIKeyICMBTGUDOCJXMH-UHFFFAOYSA-N
XLogP1.49
TPSA106.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.38
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

ethyl 1-[2-(3-nitro-4-sulfanylphenyl)prop-2-enoyl]piperidine-3-carboxylate
CID 174389156
ethyl 4-[2-(3-nitro-4-sulfanylphenyl)prop-2-enoyl]piperazine-1-carboxylate
CID 23034670
ethyl 1-[2-(3-nitro-4-sulfanylphenyl)prop-2-enoyl]piperidine-2-carboxylate
CID 174377723
methyl 1-acetyl-4-oxopiperidine-3-carboxylate
CID 14143329
3-O-methyl 1-O-prop-1-en-2-yl 4-oxopiperidine-1,3-dicarboxylate
CID 89026437
methyl 1-(4-ethoxybenzoyl)-4-oxopiperidine-3-carboxylate
CID 112535917
methyl 1-methyl-4-oxopiperidine-3-carboxylate;hydrochloride
CID 2771296
methyl 2-(dimethylcarbamoyl)-4-[2-[3-nitro-4-(2-propan-2-ylphenyl)sulfanylphenyl]prop-2-enoyl]piperazine-1-carboxylate
CID 22498211
methyl 1-(4-bromo-3-nitrobenzoyl)pyrrolidine-3-carboxylate
CID 78985801
methyl (3S)-1-(4-amino-3-nitrobenzoyl)piperidine-3-carboxylate
CID 119109507
1-(4-acetylpiperazin-1-yl)-2-[4-(2,4-dimethylphenyl)sulfanyl-3-nitrophenyl]prop-2-en-1-one
CID 22498268
methyl 1-(3-methyl-4-nitrobenzoyl)piperidine-4-carboxylate
CID 884120

Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-(3-nitro-4-sulfanylphenyl)prop-2-enoyl]-4-oxopiperidine-3-carboxylate?
The IUPAC name of methyl 1-[2-(3-nitro-4-sulfanylphenyl)prop-2-enoyl]-4-oxopiperidine-3-carboxylate (CID 23034593) is methyl 1-[2-(3-nitro-4-sulfanylphenyl)prop-2-enoyl]-4-oxopiperidine-3-carboxylate.
What is the SMILES notation for methyl 1-[2-(3-nitro-4-sulfanylphenyl)prop-2-enoyl]-4-oxopiperidine-3-carboxylate?
The canonical SMILES for methyl 1-[2-(3-nitro-4-sulfanylphenyl)prop-2-enoyl]-4-oxopiperidine-3-carboxylate is C=C(C(=O)N1CCC(=O)C(C(=O)OC)C1)c1ccc(S)c([N+](=O)[O-])c1.
What is the InChIKey of methyl 1-[2-(3-nitro-4-sulfanylphenyl)prop-2-enoyl]-4-oxopiperidine-3-carboxylate?
The InChIKey is ICMBTGUDOCJXMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O6S/c1-9(10-3-4-14(25)12(7-10)18(22)23)15(20)17-6-5-13(19)11(8-17)16(21)24-2/h3-4,7,11,25H,1,5-6,8H2,2H3.
What are the key properties of methyl 1-[2-(3-nitro-4-sulfanylphenyl)prop-2-enoyl]-4-oxopiperidine-3-carboxylate?
methyl 1-[2-(3-nitro-4-sulfanylphenyl)prop-2-enoyl]-4-oxopiperidine-3-carboxylate has a molecular weight of 364.38 g/mol, XLogP of 1.49, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-(3-nitro-4-sulfanylphenyl)prop-2-enoyl]-4-oxopiperidine-3-carboxylate is sourced from PubChem (CID 23034593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).