1-O-benzyl 4-O-ethyl 2-carbamoylpiperidine-1,4-dicarboxylate;ethyl 2-carbamoylpiperidine-4-carboxylate

C26H38N4O8 — CID 90303906

IUPAC1-O-benzyl 4-O-ethyl 2-carbamoylpiperidine-1,4-dicarboxylate;ethyl 2-carbamoylpiperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)OCc2ccccc2)C(C(N)=O)C1.CCOC(=O)C1CCNC(C(N)=O)C1
InChIInChI=1S/C17H22N2O5.C9H16N2O3/c1-2-23-16(21)13-8-9-19(14(10-13)15(18)20)17(22)24-11-12-6-4-3-5-7-12;1-2-14-9(13)6-3-4-11-7(5-6)8(10)12/h3-7,13-14H,2,8-11H2,1H3,(H2,18,20);6-7,11H,2-5H2,1H3,(H2,10,12)
InChIKeyXIKGPRXCOPHJHD-UHFFFAOYSA-N
MW534.61 g/mol
LogP0.86
Rot. Bonds8

About 1-O-benzyl 4-O-ethyl 2-carbamoylpiperidine-1,4-dicarboxylate;ethyl 2-carbamoylpiperidine-4-carboxylate

1-O-benzyl 4-O-ethyl 2-carbamoylpiperidine-1,4-dicarboxylate;ethyl 2-carbamoylpiperidine-4-carboxylate (PubChem CID 90303906) has the molecular formula C26H38N4O8 and a molecular weight of 534.61 g/mol. Its IUPAC name is 1-O-benzyl 4-O-ethyl 2-carbamoylpiperidine-1,4-dicarboxylate;ethyl 2-carbamoylpiperidine-4-carboxylate.

Molecular Properties

Compound Name1-O-benzyl 4-O-ethyl 2-carbamoylpiperidine-1,4-dicarboxylate;ethyl 2-carbamoylpiperidine-4-carboxylate
PubChem CID90303906
Molecular FormulaC26H38N4O8
Molecular Weight534.61 g/mol
Exact Mass534.27
IUPAC Name1-O-benzyl 4-O-ethyl 2-carbamoylpiperidine-1,4-dicarboxylate;ethyl 2-carbamoylpiperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)OCc2ccccc2)C(C(N)=O)C1.CCOC(=O)C1CCNC(C(N)=O)C1
InChIInChI=1S/C17H22N2O5.C9H16N2O3/c1-2-23-16(21)13-8-9-19(14(10-13)15(18)20)17(22)24-11-12-6-4-3-5-7-12;1-2-14-9(13)6-3-4-11-7(5-6)8(10)12/h3-7,13-14H,2,8-11H2,1H3,(H2,18,20);6-7,11H,2-5H2,1H3,(H2,10,12)
InChIKeyXIKGPRXCOPHJHD-UHFFFAOYSA-N
XLogP0.86
TPSA180.35 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.61
LogP ≤ 50.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze 1-O-benzyl 4-O-ethyl 2-carbamoylpiperidine-1,4-dicarboxylate;ethyl 2-carbamoylpiperidine-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-O-benzyl 4-O-ethyl (2R,4S)-2-carbamoylpiperidine-1,4-dicarboxylate
CID 129406668
benzyl (2S)-2-methylpiperidine-4-carboxylate
CID 58583746
1-O-benzyl 4-O-methyl (2R)-2-methylpiperidine-1,4-dicarboxylate
CID 135393323
benzyl 2-carbamoyl-4-hydroxypyrrolidine-1-carboxylate
CID 18520553
1-O-benzyl 2-O-ethyl (2S)-4-methylpiperazine-1,2-dicarboxylate
CID 141178625
1-O-benzyl 2-O-ethyl (2S,5S)-5-hydroxypiperidine-1,2-dicarboxylate
CID 118193062
1-O-benzyl 2-O-ethyl (2R,5R)-5-hydroxypiperidine-1,2-dicarboxylate
CID 118193064
1-O-benzyl 2-O,5-O-diethyl pyrrolidine-1,2,5-tricarboxylate
CID 135148581
1-O-benzyl 2-O,5-O-diethyl (2S,5R)-pyrrolidine-1,2,5-tricarboxylate
CID 126495779
4-ethyl-1-phenylmethoxycarbonylpiperidine-2-carboxylic acid
CID 45043186
1-O-benzyl 2-O-tert-butyl piperidine-1,2-dicarboxylate
CID 3340153
benzyl (2S)-2-(2-ethoxy-2-oxoethyl)piperidine-1-carboxylate
CID 86319274

Frequently Asked Questions

What is the IUPAC name of 1-O-benzyl 4-O-ethyl 2-carbamoylpiperidine-1,4-dicarboxylate;ethyl 2-carbamoylpiperidine-4-carboxylate?
The IUPAC name of 1-O-benzyl 4-O-ethyl 2-carbamoylpiperidine-1,4-dicarboxylate;ethyl 2-carbamoylpiperidine-4-carboxylate (CID 90303906) is 1-O-benzyl 4-O-ethyl 2-carbamoylpiperidine-1,4-dicarboxylate;ethyl 2-carbamoylpiperidine-4-carboxylate.
What is the SMILES notation for 1-O-benzyl 4-O-ethyl 2-carbamoylpiperidine-1,4-dicarboxylate;ethyl 2-carbamoylpiperidine-4-carboxylate?
The canonical SMILES for 1-O-benzyl 4-O-ethyl 2-carbamoylpiperidine-1,4-dicarboxylate;ethyl 2-carbamoylpiperidine-4-carboxylate is CCOC(=O)C1CCN(C(=O)OCc2ccccc2)C(C(N)=O)C1.CCOC(=O)C1CCNC(C(N)=O)C1.
What is the InChIKey of 1-O-benzyl 4-O-ethyl 2-carbamoylpiperidine-1,4-dicarboxylate;ethyl 2-carbamoylpiperidine-4-carboxylate?
The InChIKey is XIKGPRXCOPHJHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O5.C9H16N2O3/c1-2-23-16(21)13-8-9-19(14(10-13)15(18)20)17(22)24-11-12-6-4-3-5-7-12;1-2-14-9(13)6-3-4-11-7(5-6)8(10)12/h3-7,13-14H,2,8-11H2,1H3,(H2,18,20);6-7,11H,2-5H2,1H3,(H2,10,12).
What are the key properties of 1-O-benzyl 4-O-ethyl 2-carbamoylpiperidine-1,4-dicarboxylate;ethyl 2-carbamoylpiperidine-4-carboxylate?
1-O-benzyl 4-O-ethyl 2-carbamoylpiperidine-1,4-dicarboxylate;ethyl 2-carbamoylpiperidine-4-carboxylate has a molecular weight of 534.61 g/mol, XLogP of 0.86, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-benzyl 4-O-ethyl 2-carbamoylpiperidine-1,4-dicarboxylate;ethyl 2-carbamoylpiperidine-4-carboxylate is sourced from PubChem (CID 90303906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).