2-tert-butyl-4-[(E)-2-(4-nitrophenyl)ethenyl]piperidine-1-carboxylic acid

C18H24N2O4 — CID 122509850

IUPAC2-tert-butyl-4-[(E)-2-(4-nitrophenyl)ethenyl]piperidine-1-carboxylic acid
SMILESCC(C)(C)C1CC(/C=C/c2ccc([N+](=O)[O-])cc2)CCN1C(=O)O
InChIInChI=1S/C18H24N2O4/c1-18(2,3)16-12-14(10-11-19(16)17(21)22)5-4-13-6-8-15(9-7-13)20(23)24/h4-9,14,16H,10-12H2,1-3H3,(H,21,22)/b5-4+
InChIKeyJHZQTUQQEAMMRF-SNAWJCMRSA-N
MW332.40 g/mol
LogP4.41
Rot. Bonds3

About 2-tert-butyl-4-[(E)-2-(4-nitrophenyl)ethenyl]piperidine-1-carboxylic acid

2-tert-butyl-4-[(E)-2-(4-nitrophenyl)ethenyl]piperidine-1-carboxylic acid (PubChem CID 122509850) has the molecular formula C18H24N2O4 and a molecular weight of 332.40 g/mol. Its IUPAC name is 2-tert-butyl-4-[(E)-2-(4-nitrophenyl)ethenyl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name2-tert-butyl-4-[(E)-2-(4-nitrophenyl)ethenyl]piperidine-1-carboxylic acid
PubChem CID122509850
Molecular FormulaC18H24N2O4
Molecular Weight332.40 g/mol
Exact Mass332.17
IUPAC Name2-tert-butyl-4-[(E)-2-(4-nitrophenyl)ethenyl]piperidine-1-carboxylic acid
SMILESCC(C)(C)C1CC(/C=C/c2ccc([N+](=O)[O-])cc2)CCN1C(=O)O
InChIInChI=1S/C18H24N2O4/c1-18(2,3)16-12-14(10-11-19(16)17(21)22)5-4-13-6-8-15(9-7-13)20(23)24/h4-9,14,16H,10-12H2,1-3H3,(H,21,22)/b5-4+
InChIKeyJHZQTUQQEAMMRF-SNAWJCMRSA-N
XLogP4.41
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-[(E)-2-(4-nitrophenyl)ethenyl]piperidine-1-carboxylic acid?
The IUPAC name of 2-tert-butyl-4-[(E)-2-(4-nitrophenyl)ethenyl]piperidine-1-carboxylic acid (CID 122509850) is 2-tert-butyl-4-[(E)-2-(4-nitrophenyl)ethenyl]piperidine-1-carboxylic acid.
What is the SMILES notation for 2-tert-butyl-4-[(E)-2-(4-nitrophenyl)ethenyl]piperidine-1-carboxylic acid?
The canonical SMILES for 2-tert-butyl-4-[(E)-2-(4-nitrophenyl)ethenyl]piperidine-1-carboxylic acid is CC(C)(C)C1CC(/C=C/c2ccc([N+](=O)[O-])cc2)CCN1C(=O)O.
What is the InChIKey of 2-tert-butyl-4-[(E)-2-(4-nitrophenyl)ethenyl]piperidine-1-carboxylic acid?
The InChIKey is JHZQTUQQEAMMRF-SNAWJCMRSA-N. The full InChI is InChI=1S/C18H24N2O4/c1-18(2,3)16-12-14(10-11-19(16)17(21)22)5-4-13-6-8-15(9-7-13)20(23)24/h4-9,14,16H,10-12H2,1-3H3,(H,21,22)/b5-4+.
What are the key properties of 2-tert-butyl-4-[(E)-2-(4-nitrophenyl)ethenyl]piperidine-1-carboxylic acid?
2-tert-butyl-4-[(E)-2-(4-nitrophenyl)ethenyl]piperidine-1-carboxylic acid has a molecular weight of 332.40 g/mol, XLogP of 4.41, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-[(E)-2-(4-nitrophenyl)ethenyl]piperidine-1-carboxylic acid is sourced from PubChem (CID 122509850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).