1-[(E)-3-[3-nitro-2-(2-propan-2-ylphenyl)phenyl]prop-2-enoyl]piperidine-4-carboxylic acid

C24H26N2O5 — CID 173202614

IUPAC1-[(E)-3-[3-nitro-2-(2-propan-2-ylphenyl)phenyl]prop-2-enoyl]piperidine-4-carboxylic acid
SMILESCC(C)c1ccccc1-c1c(/C=C/C(=O)N2CCC(C(=O)O)CC2)cccc1[N+](=O)[O-]
InChIInChI=1S/C24H26N2O5/c1-16(2)19-7-3-4-8-20(19)23-17(6-5-9-21(23)26(30)31)10-11-22(27)25-14-12-18(13-15-25)24(28)29/h3-11,16,18H,12-15H2,1-2H3,(H,28,29)/b11-10+
InChIKeyFATDQGKDTWMOBY-ZHACJKMWSA-N
MW422.48 g/mol
LogP4.72
Rot. Bonds6

About 1-[(E)-3-[3-nitro-2-(2-propan-2-ylphenyl)phenyl]prop-2-enoyl]piperidine-4-carboxylic acid

1-[(E)-3-[3-nitro-2-(2-propan-2-ylphenyl)phenyl]prop-2-enoyl]piperidine-4-carboxylic acid (PubChem CID 173202614) has the molecular formula C24H26N2O5 and a molecular weight of 422.48 g/mol. Its IUPAC name is 1-[(E)-3-[3-nitro-2-(2-propan-2-ylphenyl)phenyl]prop-2-enoyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[(E)-3-[3-nitro-2-(2-propan-2-ylphenyl)phenyl]prop-2-enoyl]piperidine-4-carboxylic acid
PubChem CID173202614
Molecular FormulaC24H26N2O5
Molecular Weight422.48 g/mol
Exact Mass422.18
IUPAC Name1-[(E)-3-[3-nitro-2-(2-propan-2-ylphenyl)phenyl]prop-2-enoyl]piperidine-4-carboxylic acid
SMILESCC(C)c1ccccc1-c1c(/C=C/C(=O)N2CCC(C(=O)O)CC2)cccc1[N+](=O)[O-]
InChIInChI=1S/C24H26N2O5/c1-16(2)19-7-3-4-8-20(19)23-17(6-5-9-21(23)26(30)31)10-11-22(27)25-14-12-18(13-15-25)24(28)29/h3-11,16,18H,12-15H2,1-2H3,(H,28,29)/b11-10+
InChIKeyFATDQGKDTWMOBY-ZHACJKMWSA-N
XLogP4.72
TPSA100.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.48
LogP ≤ 54.72
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

N-(4-methylphenyl)sulfonyl-1-[(E)-3-[3-nitro-2-(2-propan-2-ylphenyl)phenyl]prop-2-enoyl]piperidine-4-carboxamide
CID 173202804
(E)-1-(3-hydroxypiperidin-1-yl)-3-[3-nitro-2-(2-propan-2-ylphenyl)phenyl]prop-2-en-1-one
CID 173202885
(E)-1-[2-[(dimethylamino)methyl]piperidin-1-yl]-3-[3-nitro-2-(2-propan-2-ylphenyl)phenyl]prop-2-en-1-one
CID 173202662
(E)-1-(4-acetylpiperazin-1-yl)-3-[2-(2-chlorophenyl)-3-nitrophenyl]prop-2-en-1-one
CID 173202751
1-[3-[4-[4-[3-(3-carboxypiperidin-1-yl)-3-oxoprop-1-enyl]-2-nitro-3-(2-propan-2-ylphenyl)phenyl]sulfanyl-3-nitro-2-(2-propan-2-ylphenyl)phenyl]prop-2-enoyl]piperidine-3-carboxylic acid
CID 91049249
(E)-1-(4-acetylpiperazin-1-yl)-3-[2-(2-methylphenyl)-3-nitrophenyl]prop-2-en-1-one
CID 173202608
1-[3-[3-nitro-4-[2-nitro-4-[3-oxo-3-(4-sulfopiperidin-1-yl)prop-1-enyl]-3-(2-propan-2-ylphenyl)phenyl]sulfanyl-2-(2-propan-2-ylphenyl)phenyl]prop-2-enoyl]piperidine-4-sulfonic acid
CID 91272725
1-[(E)-3-[4-[4-[(E)-3-(2-carboxypiperidin-1-yl)-3-oxoprop-1-enyl]-2-nitro-3-(2-propan-2-ylphenyl)phenyl]sulfanyl-3-nitro-2-(2-propan-2-ylphenyl)phenyl]prop-2-enoyl]piperidine-2-carboxylic acid
CID 87955809
1-[3-[2,3-difluoro-6-(2-propan-2-ylphenyl)phenyl]prop-2-enoyl]piperidine-4-carboxylic acid
CID 91349356
ethyl 1-[(E)-3-[4-[4-[(E)-3-(3-ethoxycarbonylpyrrolidin-1-yl)-3-oxoprop-1-enyl]-2-nitro-3-(2-propan-2-ylphenyl)phenyl]sulfanyl-3-nitro-2-(2-propan-2-ylphenyl)phenyl]prop-2-enoyl]pyrrolidine-3-carboxylate
CID 87955216
1-[(E)-3-[2,3-difluoro-4-(2-propan-2-ylphenyl)sulfanylphenyl]prop-2-enoyl]piperidine-4-carboxylic acid
CID 10863197
1-[1-(2-nitrophenyl)ethylcarbamoyl]piperidine-4-carboxylic acid
CID 122009042

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-3-[3-nitro-2-(2-propan-2-ylphenyl)phenyl]prop-2-enoyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[(E)-3-[3-nitro-2-(2-propan-2-ylphenyl)phenyl]prop-2-enoyl]piperidine-4-carboxylic acid (CID 173202614) is 1-[(E)-3-[3-nitro-2-(2-propan-2-ylphenyl)phenyl]prop-2-enoyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[(E)-3-[3-nitro-2-(2-propan-2-ylphenyl)phenyl]prop-2-enoyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[(E)-3-[3-nitro-2-(2-propan-2-ylphenyl)phenyl]prop-2-enoyl]piperidine-4-carboxylic acid is CC(C)c1ccccc1-c1c(/C=C/C(=O)N2CCC(C(=O)O)CC2)cccc1[N+](=O)[O-].
What is the InChIKey of 1-[(E)-3-[3-nitro-2-(2-propan-2-ylphenyl)phenyl]prop-2-enoyl]piperidine-4-carboxylic acid?
The InChIKey is FATDQGKDTWMOBY-ZHACJKMWSA-N. The full InChI is InChI=1S/C24H26N2O5/c1-16(2)19-7-3-4-8-20(19)23-17(6-5-9-21(23)26(30)31)10-11-22(27)25-14-12-18(13-15-25)24(28)29/h3-11,16,18H,12-15H2,1-2H3,(H,28,29)/b11-10+.
What are the key properties of 1-[(E)-3-[3-nitro-2-(2-propan-2-ylphenyl)phenyl]prop-2-enoyl]piperidine-4-carboxylic acid?
1-[(E)-3-[3-nitro-2-(2-propan-2-ylphenyl)phenyl]prop-2-enoyl]piperidine-4-carboxylic acid has a molecular weight of 422.48 g/mol, XLogP of 4.72, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-3-[3-nitro-2-(2-propan-2-ylphenyl)phenyl]prop-2-enoyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 173202614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).