ethyl 1-[2-(3-nitro-4-sulfanylphenyl)prop-2-enoyl]piperidine-2-carboxylate

C17H20N2O5S — CID 174377723

IUPACethyl 1-[2-(3-nitro-4-sulfanylphenyl)prop-2-enoyl]piperidine-2-carboxylate
SMILESC=C(C(=O)N1CCCCC1C(=O)OCC)c1ccc(S)c([N+](=O)[O-])c1
InChIInChI=1S/C17H20N2O5S/c1-3-24-17(21)13-6-4-5-9-18(13)16(20)11(2)12-7-8-15(25)14(10-12)19(22)23/h7-8,10,13,25H,2-6,9H2,1H3
InChIKeyZEGSWKHZNPGUJG-UHFFFAOYSA-N
MW364.42 g/mol
LogP2.84
Rot. Bonds5

About ethyl 1-[2-(3-nitro-4-sulfanylphenyl)prop-2-enoyl]piperidine-2-carboxylate

ethyl 1-[2-(3-nitro-4-sulfanylphenyl)prop-2-enoyl]piperidine-2-carboxylate (PubChem CID 174377723) has the molecular formula C17H20N2O5S and a molecular weight of 364.42 g/mol. Its IUPAC name is ethyl 1-[2-(3-nitro-4-sulfanylphenyl)prop-2-enoyl]piperidine-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-(3-nitro-4-sulfanylphenyl)prop-2-enoyl]piperidine-2-carboxylate
PubChem CID174377723
Molecular FormulaC17H20N2O5S
Molecular Weight364.42 g/mol
Exact Mass364.11
IUPAC Nameethyl 1-[2-(3-nitro-4-sulfanylphenyl)prop-2-enoyl]piperidine-2-carboxylate
SMILESC=C(C(=O)N1CCCCC1C(=O)OCC)c1ccc(S)c([N+](=O)[O-])c1
InChIInChI=1S/C17H20N2O5S/c1-3-24-17(21)13-6-4-5-9-18(13)16(20)11(2)12-7-8-15(25)14(10-12)19(22)23/h7-8,10,13,25H,2-6,9H2,1H3
InChIKeyZEGSWKHZNPGUJG-UHFFFAOYSA-N
XLogP2.84
TPSA89.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.42
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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 (2R)-1-[2-(3-methyl-4-nitrobenzoyl)oxyacetyl]piperidine-2-carboxylate
CID 9199244
methyl 1-[2-(3-nitro-4-sulfanylphenyl)prop-2-enoyl]-4-oxopiperidine-3-carboxylate
CID 23034593
ethyl 1-(4-aminobenzoyl)piperidine-2-carboxylate
CID 43648283
ethyl 1-[4-(2-methylprop-2-enoxy)benzoyl]piperidine-2-carboxylate
CID 46987837
ethyl 1-(4-nitro-1H-pyrrole-2-carbonyl)piperidine-2-carboxylate
CID 115279610
ethyl 1-[2-[3-nitro-4-(2-propan-2-ylphenyl)sulfanylphenyl]prop-2-enoyl]piperidine-3-carboxylate
CID 22498426
ethyl 1-(3-hydroxy-4-iodobenzoyl)piperidine-2-carboxylate
CID 104627941
ethyl 1-(2-fluoro-3-nitrobenzoyl)pyrrolidine-2-carboxylate
CID 126624209
ethyl 1-(cyclopent-3-ene-1-carbonyl)piperidine-2-carboxylate
CID 79002856
ethyl 1-(5-methylpyridine-3-carbonyl)piperidine-2-carboxylate
CID 79035754

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-(3-nitro-4-sulfanylphenyl)prop-2-enoyl]piperidine-2-carboxylate?
The IUPAC name of ethyl 1-[2-(3-nitro-4-sulfanylphenyl)prop-2-enoyl]piperidine-2-carboxylate (CID 174377723) is ethyl 1-[2-(3-nitro-4-sulfanylphenyl)prop-2-enoyl]piperidine-2-carboxylate.
What is the SMILES notation for ethyl 1-[2-(3-nitro-4-sulfanylphenyl)prop-2-enoyl]piperidine-2-carboxylate?
The canonical SMILES for ethyl 1-[2-(3-nitro-4-sulfanylphenyl)prop-2-enoyl]piperidine-2-carboxylate is C=C(C(=O)N1CCCCC1C(=O)OCC)c1ccc(S)c([N+](=O)[O-])c1.
What is the InChIKey of ethyl 1-[2-(3-nitro-4-sulfanylphenyl)prop-2-enoyl]piperidine-2-carboxylate?
The InChIKey is ZEGSWKHZNPGUJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O5S/c1-3-24-17(21)13-6-4-5-9-18(13)16(20)11(2)12-7-8-15(25)14(10-12)19(22)23/h7-8,10,13,25H,2-6,9H2,1H3.
What are the key properties of ethyl 1-[2-(3-nitro-4-sulfanylphenyl)prop-2-enoyl]piperidine-2-carboxylate?
ethyl 1-[2-(3-nitro-4-sulfanylphenyl)prop-2-enoyl]piperidine-2-carboxylate has a molecular weight of 364.42 g/mol, XLogP of 2.84, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-(3-nitro-4-sulfanylphenyl)prop-2-enoyl]piperidine-2-carboxylate is sourced from PubChem (CID 174377723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).