[2-(4-methylpiperidin-1-yl)-2-oxoethyl] (E)-3-(3-nitrophenyl)prop-2-enoate

C17H20N2O5 — CID 2568118

IUPAC[2-(4-methylpiperidin-1-yl)-2-oxoethyl] (E)-3-(3-nitrophenyl)prop-2-enoate
SMILESCC1CCN(C(=O)COC(=O)/C=C/c2cccc([N+](=O)[O-])c2)CC1
InChIInChI=1S/C17H20N2O5/c1-13-7-9-18(10-8-13)16(20)12-24-17(21)6-5-14-3-2-4-15(11-14)19(22)23/h2-6,11,13H,7-10,12H2,1H3/b6-5+
InChIKeyMCLQHNDFGFGHCL-AATRIKPKSA-N
MW332.36 g/mol
LogP2.41
Rot. Bonds5

About [2-(4-methylpiperidin-1-yl)-2-oxoethyl] (E)-3-(3-nitrophenyl)prop-2-enoate

[2-(4-methylpiperidin-1-yl)-2-oxoethyl] (E)-3-(3-nitrophenyl)prop-2-enoate (PubChem CID 2568118) has the molecular formula C17H20N2O5 and a molecular weight of 332.36 g/mol. Its IUPAC name is [2-(4-methylpiperidin-1-yl)-2-oxoethyl] (E)-3-(3-nitrophenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-(4-methylpiperidin-1-yl)-2-oxoethyl] (E)-3-(3-nitrophenyl)prop-2-enoate
PubChem CID2568118
Molecular FormulaC17H20N2O5
Molecular Weight332.36 g/mol
Exact Mass332.14
IUPAC Name[2-(4-methylpiperidin-1-yl)-2-oxoethyl] (E)-3-(3-nitrophenyl)prop-2-enoate
SMILESCC1CCN(C(=O)COC(=O)/C=C/c2cccc([N+](=O)[O-])c2)CC1
InChIInChI=1S/C17H20N2O5/c1-13-7-9-18(10-8-13)16(20)12-24-17(21)6-5-14-3-2-4-15(11-14)19(22)23/h2-6,11,13H,7-10,12H2,1H3/b6-5+
InChIKeyMCLQHNDFGFGHCL-AATRIKPKSA-N
XLogP2.41
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.36
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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'}

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Related Compounds

[2-(azocan-1-yl)-2-oxoethyl] (E)-3-(3-nitrophenyl)prop-2-enoate
CID 9290974
[2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 3-(3-nitrophenyl)prop-2-enoate
CID 71953849
ethyl 1-[3-(3-nitrophenyl)prop-2-enoyl]piperidine-4-carboxylate
CID 879588
[4-[3-(3-nitrophenyl)prop-2-enoyloxymethyl]phenyl]methyl 3-(3-nitrophenyl)prop-2-enoate
CID 4573484
prop-2-enyl (E)-3-(3-nitrophenyl)prop-2-enoate
CID 15299253
[2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 3-(4-nitrophenyl)prop-2-enoate
CID 4180003
(4-methylpiperidin-1-yl)-(3-nitrophenyl)methanone
CID 711512
[2-(4-acetylpiperazin-1-yl)-2-oxoethyl] 3-nitrobenzoate
CID 7768777
[2-(4-fluorophenyl)-2-oxoethyl] (E)-3-(3-nitrophenyl)prop-2-enoate
CID 2357355
[2-(2,5-dimethylphenyl)-2-oxoethyl] (E)-3-(3-nitrophenyl)prop-2-enoate
CID 2567389
[2-(4-carbamoylpiperidin-1-yl)-2-oxoethyl] (E)-3-(3-fluorophenyl)prop-2-enoate
CID 8021416
N-[2-(dimethylamino)ethyl]-N-(4-methylcyclohexyl)-3-(3-nitrophenyl)prop-2-enamide
CID 54506594

Frequently Asked Questions

What is the IUPAC name of [2-(4-methylpiperidin-1-yl)-2-oxoethyl] (E)-3-(3-nitrophenyl)prop-2-enoate?
The IUPAC name of [2-(4-methylpiperidin-1-yl)-2-oxoethyl] (E)-3-(3-nitrophenyl)prop-2-enoate (CID 2568118) is [2-(4-methylpiperidin-1-yl)-2-oxoethyl] (E)-3-(3-nitrophenyl)prop-2-enoate.
What is the SMILES notation for [2-(4-methylpiperidin-1-yl)-2-oxoethyl] (E)-3-(3-nitrophenyl)prop-2-enoate?
The canonical SMILES for [2-(4-methylpiperidin-1-yl)-2-oxoethyl] (E)-3-(3-nitrophenyl)prop-2-enoate is CC1CCN(C(=O)COC(=O)/C=C/c2cccc([N+](=O)[O-])c2)CC1.
What is the InChIKey of [2-(4-methylpiperidin-1-yl)-2-oxoethyl] (E)-3-(3-nitrophenyl)prop-2-enoate?
The InChIKey is MCLQHNDFGFGHCL-AATRIKPKSA-N. The full InChI is InChI=1S/C17H20N2O5/c1-13-7-9-18(10-8-13)16(20)12-24-17(21)6-5-14-3-2-4-15(11-14)19(22)23/h2-6,11,13H,7-10,12H2,1H3/b6-5+.
What are the key properties of [2-(4-methylpiperidin-1-yl)-2-oxoethyl] (E)-3-(3-nitrophenyl)prop-2-enoate?
[2-(4-methylpiperidin-1-yl)-2-oxoethyl] (E)-3-(3-nitrophenyl)prop-2-enoate has a molecular weight of 332.36 g/mol, XLogP of 2.41, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methylpiperidin-1-yl)-2-oxoethyl] (E)-3-(3-nitrophenyl)prop-2-enoate is sourced from PubChem (CID 2568118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).