2-benzyl-4-(1-ethoxy-1,4-dioxobutan-2-yl)piperidine-1-carboxylic acid

C19H25NO5 — CID 87594094

IUPAC2-benzyl-4-(1-ethoxy-1,4-dioxobutan-2-yl)piperidine-1-carboxylic acid
SMILESCCOC(=O)C(CC=O)C1CCN(C(=O)O)C(Cc2ccccc2)C1
InChIInChI=1S/C19H25NO5/c1-2-25-18(22)17(9-11-21)15-8-10-20(19(23)24)16(13-15)12-14-6-4-3-5-7-14/h3-7,11,15-17H,2,8-10,12-13H2,1H3,(H,23,24)
InChIKeyGUBMWJPZHVCGHE-UHFFFAOYSA-N
MW347.41 g/mol
LogP2.76
Rot. Bonds7

About 2-benzyl-4-(1-ethoxy-1,4-dioxobutan-2-yl)piperidine-1-carboxylic acid

2-benzyl-4-(1-ethoxy-1,4-dioxobutan-2-yl)piperidine-1-carboxylic acid (PubChem CID 87594094) has the molecular formula C19H25NO5 and a molecular weight of 347.41 g/mol. Its IUPAC name is 2-benzyl-4-(1-ethoxy-1,4-dioxobutan-2-yl)piperidine-1-carboxylic acid.

Molecular Properties

Compound Name2-benzyl-4-(1-ethoxy-1,4-dioxobutan-2-yl)piperidine-1-carboxylic acid
PubChem CID87594094
Molecular FormulaC19H25NO5
Molecular Weight347.41 g/mol
Exact Mass347.17
IUPAC Name2-benzyl-4-(1-ethoxy-1,4-dioxobutan-2-yl)piperidine-1-carboxylic acid
SMILESCCOC(=O)C(CC=O)C1CCN(C(=O)O)C(Cc2ccccc2)C1
InChIInChI=1S/C19H25NO5/c1-2-25-18(22)17(9-11-21)15-8-10-20(19(23)24)16(13-15)12-14-6-4-3-5-7-14/h3-7,11,15-17H,2,8-10,12-13H2,1H3,(H,23,24)
InChIKeyGUBMWJPZHVCGHE-UHFFFAOYSA-N
XLogP2.76
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.41
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

2-benzyl-4-(1-ethoxy-1,4-dioxobutan-2-yl)piperidine-1-carboxylic acid;benzyl 4-(6-oxo-1H-pyridazin-5-yl)piperidine-1-carboxylate
CID 87594097
2-benzyl-4-methylpiperidine-1-carboxylic acid
CID 175595990
4-(azetidin-3-yloxy)-2-benzylpiperidine-1-carboxylic acid
CID 146458540
ethyl 2-benzylpiperazine-1-carboxylate
CID 70103496
benzyl (2S,3R)-3-amino-2-[(2S)-1-ethoxy-1-oxopent-4-en-2-yl]pyrrolidine-1-carboxylate
CID 57105116
(2S)-2-benzylpiperazine-1-carboxylic acid
CID 141413078
2-benzyl-5-methylpiperidine-1-carboxylic acid
CID 175023427
2-benzyl-4-[1-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-2-cyanoethyl]piperidine-1-carboxylic acid
CID 122505387
ethyl (2R)-2-[(2R,4R)-2-cyclopropyloxan-4-yl]-4-oxobutanoate
CID 160838383
ethyl 3-benzylmorpholine-4-carboxylate
CID 110749949
(2R,4R)-4-(3-ethoxy-3-oxopropanoyl)-2-[[3-(trifluoromethyl)phenyl]methyl]piperidine-1-carboxylic acid
CID 141283032
ethyl 4-benzylpiperidine-1-carboxylate
CID 3561633

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-4-(1-ethoxy-1,4-dioxobutan-2-yl)piperidine-1-carboxylic acid?
The IUPAC name of 2-benzyl-4-(1-ethoxy-1,4-dioxobutan-2-yl)piperidine-1-carboxylic acid (CID 87594094) is 2-benzyl-4-(1-ethoxy-1,4-dioxobutan-2-yl)piperidine-1-carboxylic acid.
What is the SMILES notation for 2-benzyl-4-(1-ethoxy-1,4-dioxobutan-2-yl)piperidine-1-carboxylic acid?
The canonical SMILES for 2-benzyl-4-(1-ethoxy-1,4-dioxobutan-2-yl)piperidine-1-carboxylic acid is CCOC(=O)C(CC=O)C1CCN(C(=O)O)C(Cc2ccccc2)C1.
What is the InChIKey of 2-benzyl-4-(1-ethoxy-1,4-dioxobutan-2-yl)piperidine-1-carboxylic acid?
The InChIKey is GUBMWJPZHVCGHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25NO5/c1-2-25-18(22)17(9-11-21)15-8-10-20(19(23)24)16(13-15)12-14-6-4-3-5-7-14/h3-7,11,15-17H,2,8-10,12-13H2,1H3,(H,23,24).
What are the key properties of 2-benzyl-4-(1-ethoxy-1,4-dioxobutan-2-yl)piperidine-1-carboxylic acid?
2-benzyl-4-(1-ethoxy-1,4-dioxobutan-2-yl)piperidine-1-carboxylic acid has a molecular weight of 347.41 g/mol, XLogP of 2.76, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-4-(1-ethoxy-1,4-dioxobutan-2-yl)piperidine-1-carboxylic acid is sourced from PubChem (CID 87594094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).