1-[(E)-3-(4-nitrophenyl)prop-2-enoyl]piperidine-4-carboxylic acid

C15H16N2O5 — CID 45426903

IUPAC1-[(E)-3-(4-nitrophenyl)prop-2-enoyl]piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(C(=O)/C=C/c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C15H16N2O5/c18-14(16-9-7-12(8-10-16)15(19)20)6-3-11-1-4-13(5-2-11)17(21)22/h1-6,12H,7-10H2,(H,19,20)/b6-3+
InChIKeyMATAPXWEQYXCFA-ZZXKWVIFSA-N
MW304.30 g/mol
LogP1.93
Rot. Bonds4

About 1-[(E)-3-(4-nitrophenyl)prop-2-enoyl]piperidine-4-carboxylic acid

1-[(E)-3-(4-nitrophenyl)prop-2-enoyl]piperidine-4-carboxylic acid (PubChem CID 45426903) has the molecular formula C15H16N2O5 and a molecular weight of 304.30 g/mol. Its IUPAC name is 1-[(E)-3-(4-nitrophenyl)prop-2-enoyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[(E)-3-(4-nitrophenyl)prop-2-enoyl]piperidine-4-carboxylic acid
PubChem CID45426903
Molecular FormulaC15H16N2O5
Molecular Weight304.30 g/mol
Exact Mass304.11
IUPAC Name1-[(E)-3-(4-nitrophenyl)prop-2-enoyl]piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(C(=O)/C=C/c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C15H16N2O5/c18-14(16-9-7-12(8-10-16)15(19)20)6-3-11-1-4-13(5-2-11)17(21)22/h1-6,12H,7-10H2,(H,19,20)/b6-3+
InChIKeyMATAPXWEQYXCFA-ZZXKWVIFSA-N
XLogP1.93
TPSA100.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.30
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

3-(4-nitrophenyl)-1-[4-[3-(4-nitrophenyl)prop-2-enoyl]-1,4-diazepan-1-yl]prop-2-en-1-one
CID 3609478
1-[(E)-3-(4-methylphenyl)prop-2-enoyl]piperidine-4-carboxylic acid
CID 43238979
(E)-1-[4-(4-methoxybenzoyl)piperidin-1-yl]-3-(4-nitrophenyl)prop-2-en-1-one
CID 41307024
(E)-1-(3-hydroxy-4-methylpiperidin-1-yl)-3-(4-nitrophenyl)prop-2-en-1-one
CID 103900422
1-(3-hydroxypiperidin-1-yl)-3-(4-nitrophenyl)prop-2-en-1-one
CID 74873981
(E)-1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]-3-(4-nitrophenyl)prop-2-en-1-one
CID 115746369
N-cyclohexyl-1-[1-[(E)-3-(4-nitrophenyl)prop-2-enoyl]piperidin-4-yl]piperidine-4-carboxamide
CID 42693269
1-(4-ethylpiperazin-1-yl)-3-(4-nitrophenyl)prop-2-en-1-one
CID 898287
(E)-3-(4-bromophenyl)-1-[4-(4-nitrophenyl)piperazin-1-yl]prop-2-en-1-one
CID 5342193
1-[3-(methylamino)piperidin-1-yl]-3-(4-nitrophenyl)prop-2-en-1-one
CID 76946195
(E)-1-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3-(4-nitrophenyl)prop-2-en-1-one
CID 7317137
1-[(E)-3-(3-methylphenyl)prop-2-enoyl]piperidine-4-carboxylic acid
CID 43091920

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-3-(4-nitrophenyl)prop-2-enoyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[(E)-3-(4-nitrophenyl)prop-2-enoyl]piperidine-4-carboxylic acid (CID 45426903) is 1-[(E)-3-(4-nitrophenyl)prop-2-enoyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[(E)-3-(4-nitrophenyl)prop-2-enoyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[(E)-3-(4-nitrophenyl)prop-2-enoyl]piperidine-4-carboxylic acid is O=C(O)C1CCN(C(=O)/C=C/c2ccc([N+](=O)[O-])cc2)CC1.
What is the InChIKey of 1-[(E)-3-(4-nitrophenyl)prop-2-enoyl]piperidine-4-carboxylic acid?
The InChIKey is MATAPXWEQYXCFA-ZZXKWVIFSA-N. The full InChI is InChI=1S/C15H16N2O5/c18-14(16-9-7-12(8-10-16)15(19)20)6-3-11-1-4-13(5-2-11)17(21)22/h1-6,12H,7-10H2,(H,19,20)/b6-3+.
What are the key properties of 1-[(E)-3-(4-nitrophenyl)prop-2-enoyl]piperidine-4-carboxylic acid?
1-[(E)-3-(4-nitrophenyl)prop-2-enoyl]piperidine-4-carboxylic acid has a molecular weight of 304.30 g/mol, XLogP of 1.93, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-3-(4-nitrophenyl)prop-2-enoyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 45426903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).