1-O-benzyl 4-O-ethyl (2R,4S)-2-carbamoylpiperidine-1,4-dicarboxylate

C17H22N2O5 — CID 129406668

IUPAC1-O-benzyl 4-O-ethyl (2R,4S)-2-carbamoylpiperidine-1,4-dicarboxylate
SMILESCCOC(=O)[C@H]1CCN(C(=O)OCc2ccccc2)[C@@H](C(N)=O)C1
InChIInChI=1S/C17H22N2O5/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/h3-7,13-14H,2,8-11H2,1H3,(H2,18,20)/t13-,14+/m0/s1
InChIKeyQTZALVSZHPYNBJ-UONOGXRCSA-N
MW334.37 g/mol
LogP1.45
Rot. Bonds5

About 1-O-benzyl 4-O-ethyl (2R,4S)-2-carbamoylpiperidine-1,4-dicarboxylate

1-O-benzyl 4-O-ethyl (2R,4S)-2-carbamoylpiperidine-1,4-dicarboxylate (PubChem CID 129406668) has the molecular formula C17H22N2O5 and a molecular weight of 334.37 g/mol. Its IUPAC name is 1-O-benzyl 4-O-ethyl (2R,4S)-2-carbamoylpiperidine-1,4-dicarboxylate.

Molecular Properties

Compound Name1-O-benzyl 4-O-ethyl (2R,4S)-2-carbamoylpiperidine-1,4-dicarboxylate
PubChem CID129406668
Molecular FormulaC17H22N2O5
Molecular Weight334.37 g/mol
Exact Mass334.15
IUPAC Name1-O-benzyl 4-O-ethyl (2R,4S)-2-carbamoylpiperidine-1,4-dicarboxylate
SMILESCCOC(=O)[C@H]1CCN(C(=O)OCc2ccccc2)[C@@H](C(N)=O)C1
InChIInChI=1S/C17H22N2O5/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/h3-7,13-14H,2,8-11H2,1H3,(H2,18,20)/t13-,14+/m0/s1
InChIKeyQTZALVSZHPYNBJ-UONOGXRCSA-N
XLogP1.45
TPSA98.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.37
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-O-benzyl 4-O-ethyl 2-carbamoylpiperidine-1,4-dicarboxylate;ethyl 2-carbamoylpiperidine-4-carboxylate
CID 90303906
1-O-benzyl 4-O-methyl (2R)-2-methylpiperidine-1,4-dicarboxylate
CID 135393323
1-O-benzyl 2-O-ethyl (2S)-4-methylpiperazine-1,2-dicarboxylate
CID 141178625
1-O-benzyl 2-O,5-O-diethyl (2S,5R)-pyrrolidine-1,2,5-tricarboxylate
CID 126495779
1-O-benzyl 2-O,5-O-diethyl pyrrolidine-1,2,5-tricarboxylate
CID 135148581
4-ethyl-1-phenylmethoxycarbonylpiperidine-2-carboxylic acid
CID 45043186
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
benzyl 2-carbamoyl-4-hydroxypyrrolidine-1-carboxylate
CID 18520553
benzyl (2R)-2-acetylpiperidine-1-carboxylate
CID 89477385
1-O-benzyl 2-O-(2-methylpropyl) piperidine-1,2-dicarboxylate
CID 100995684
1-O-benzyl 3-O-ethyl (2S,3R)-2-methylpiperidine-1,3-dicarboxylate
CID 124582434

Frequently Asked Questions

What is the IUPAC name of 1-O-benzyl 4-O-ethyl (2R,4S)-2-carbamoylpiperidine-1,4-dicarboxylate?
The IUPAC name of 1-O-benzyl 4-O-ethyl (2R,4S)-2-carbamoylpiperidine-1,4-dicarboxylate (CID 129406668) is 1-O-benzyl 4-O-ethyl (2R,4S)-2-carbamoylpiperidine-1,4-dicarboxylate.
What is the SMILES notation for 1-O-benzyl 4-O-ethyl (2R,4S)-2-carbamoylpiperidine-1,4-dicarboxylate?
The canonical SMILES for 1-O-benzyl 4-O-ethyl (2R,4S)-2-carbamoylpiperidine-1,4-dicarboxylate is CCOC(=O)[C@H]1CCN(C(=O)OCc2ccccc2)[C@@H](C(N)=O)C1.
What is the InChIKey of 1-O-benzyl 4-O-ethyl (2R,4S)-2-carbamoylpiperidine-1,4-dicarboxylate?
The InChIKey is QTZALVSZHPYNBJ-UONOGXRCSA-N. The full InChI is InChI=1S/C17H22N2O5/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/h3-7,13-14H,2,8-11H2,1H3,(H2,18,20)/t13-,14+/m0/s1.
What are the key properties of 1-O-benzyl 4-O-ethyl (2R,4S)-2-carbamoylpiperidine-1,4-dicarboxylate?
1-O-benzyl 4-O-ethyl (2R,4S)-2-carbamoylpiperidine-1,4-dicarboxylate has a molecular weight of 334.37 g/mol, XLogP of 1.45, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-benzyl 4-O-ethyl (2R,4S)-2-carbamoylpiperidine-1,4-dicarboxylate is sourced from PubChem (CID 129406668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).