2-(3-tert-butylphenyl)-4-(3-ethoxy-3-oxopropanoyl)piperidine-1-carboxylic acid

C21H29NO5 — CID 123644575

IUPAC2-(3-tert-butylphenyl)-4-(3-ethoxy-3-oxopropanoyl)piperidine-1-carboxylic acid
SMILESCCOC(=O)CC(=O)C1CCN(C(=O)O)C(c2cccc(C(C)(C)C)c2)C1
InChIInChI=1S/C21H29NO5/c1-5-27-19(24)13-18(23)15-9-10-22(20(25)26)17(12-15)14-7-6-8-16(11-14)21(2,3)4/h6-8,11,15,17H,5,9-10,12-13H2,1-4H3,(H,25,26)
InChIKeyUBFAKLLNXHMGHL-UHFFFAOYSA-N
MW375.47 g/mol
LogP3.94
Rot. Bonds5

About 2-(3-tert-butylphenyl)-4-(3-ethoxy-3-oxopropanoyl)piperidine-1-carboxylic acid

2-(3-tert-butylphenyl)-4-(3-ethoxy-3-oxopropanoyl)piperidine-1-carboxylic acid (PubChem CID 123644575) has the molecular formula C21H29NO5 and a molecular weight of 375.47 g/mol. Its IUPAC name is 2-(3-tert-butylphenyl)-4-(3-ethoxy-3-oxopropanoyl)piperidine-1-carboxylic acid.

Molecular Properties

Compound Name2-(3-tert-butylphenyl)-4-(3-ethoxy-3-oxopropanoyl)piperidine-1-carboxylic acid
PubChem CID123644575
Molecular FormulaC21H29NO5
Molecular Weight375.47 g/mol
Exact Mass375.20
IUPAC Name2-(3-tert-butylphenyl)-4-(3-ethoxy-3-oxopropanoyl)piperidine-1-carboxylic acid
SMILESCCOC(=O)CC(=O)C1CCN(C(=O)O)C(c2cccc(C(C)(C)C)c2)C1
InChIInChI=1S/C21H29NO5/c1-5-27-19(24)13-18(23)15-9-10-22(20(25)26)17(12-15)14-7-6-8-16(11-14)21(2,3)4/h6-8,11,15,17H,5,9-10,12-13H2,1-4H3,(H,25,26)
InChIKeyUBFAKLLNXHMGHL-UHFFFAOYSA-N
XLogP3.94
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.47
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

4-(3-ethoxy-3-oxopropanoyl)-2-[4-(trifluoromethyl)phenyl]piperidine-1-carboxylic acid
CID 123828852
(2R,4R)-4-(3-ethoxy-3-oxopropanoyl)-2-[[3-(trifluoromethyl)phenyl]methyl]piperidine-1-carboxylic acid
CID 141283032
methyl 4-(3-ethoxy-3-oxopropanoyl)-2-[4-(trifluoromethyl)phenyl]piperidine-1-carboxylate
CID 66732092
ethyl 3-[(2S,4S)-1-methyl-2-(2-methyl-2-phenylpropyl)piperidin-4-yl]-3-oxopropanoate
CID 66732538
methyl 2-[3,5-difluoro-4-(trifluoromethyl)phenyl]-4-(3-ethoxy-3-oxopropanoyl)piperidine-1-carboxylate
CID 66731733
1-methoxycarbonyl-2-(4-methylsulfonylphenyl)piperidine-4-carboxylic acid;methyl 4-(3-ethoxy-3-oxopropanoyl)-2-(4-methylsulfonylphenyl)piperidine-1-carboxylate
CID 66732667
2-[(2,4-difluorophenyl)methyl]-4-(3-ethoxy-3-oxopropanoyl)piperidine-1-carboxylic acid
CID 123225680
2-(4-tert-butylphenyl)piperidine-1,4-dicarboxylic acid
CID 66732406
2-(3-tert-butylphenyl)-4-(3-oxo-1,2-oxazol-5-yl)piperidine-1-carboxylic acid
CID 66731603
4-(3-ethoxy-3-oxopropanoyl)piperidine-1-carboxylic acid
CID 67082647
methyl (2S,4S)-2-[(3,5-difluorophenyl)methyl]-4-(3-ethoxy-3-oxopropanoyl)piperidine-1-carboxylate
CID 68500335
methyl 4-(3-ethoxy-3-oxopropanoyl)-2-methylpiperidine-1-carboxylate
CID 66731991

Frequently Asked Questions

What is the IUPAC name of 2-(3-tert-butylphenyl)-4-(3-ethoxy-3-oxopropanoyl)piperidine-1-carboxylic acid?
The IUPAC name of 2-(3-tert-butylphenyl)-4-(3-ethoxy-3-oxopropanoyl)piperidine-1-carboxylic acid (CID 123644575) is 2-(3-tert-butylphenyl)-4-(3-ethoxy-3-oxopropanoyl)piperidine-1-carboxylic acid.
What is the SMILES notation for 2-(3-tert-butylphenyl)-4-(3-ethoxy-3-oxopropanoyl)piperidine-1-carboxylic acid?
The canonical SMILES for 2-(3-tert-butylphenyl)-4-(3-ethoxy-3-oxopropanoyl)piperidine-1-carboxylic acid is CCOC(=O)CC(=O)C1CCN(C(=O)O)C(c2cccc(C(C)(C)C)c2)C1.
What is the InChIKey of 2-(3-tert-butylphenyl)-4-(3-ethoxy-3-oxopropanoyl)piperidine-1-carboxylic acid?
The InChIKey is UBFAKLLNXHMGHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29NO5/c1-5-27-19(24)13-18(23)15-9-10-22(20(25)26)17(12-15)14-7-6-8-16(11-14)21(2,3)4/h6-8,11,15,17H,5,9-10,12-13H2,1-4H3,(H,25,26).
What are the key properties of 2-(3-tert-butylphenyl)-4-(3-ethoxy-3-oxopropanoyl)piperidine-1-carboxylic acid?
2-(3-tert-butylphenyl)-4-(3-ethoxy-3-oxopropanoyl)piperidine-1-carboxylic acid has a molecular weight of 375.47 g/mol, XLogP of 3.94, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-tert-butylphenyl)-4-(3-ethoxy-3-oxopropanoyl)piperidine-1-carboxylic acid is sourced from PubChem (CID 123644575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).