diethyl (2S,3R)-1-pent-4-enoylpiperidine-2,3-dicarboxylate

C16H25NO5 — CID 122361301

IUPACdiethyl (2S,3R)-1-pent-4-enoylpiperidine-2,3-dicarboxylate
SMILESC=CCCC(=O)N1CCC[C@@H](C(=O)OCC)[C@H]1C(=O)OCC
InChIInChI=1S/C16H25NO5/c1-4-7-10-13(18)17-11-8-9-12(15(19)21-5-2)14(17)16(20)22-6-3/h4,12,14H,1,5-11H2,2-3H3/t12-,14+/m1/s1
InChIKeySCELKUSCGOPZJX-OCCSQVGLSA-N
MW311.38 g/mol
LogP1.69
Rot. Bonds7

About diethyl (2S,3R)-1-pent-4-enoylpiperidine-2,3-dicarboxylate

diethyl (2S,3R)-1-pent-4-enoylpiperidine-2,3-dicarboxylate (PubChem CID 122361301) has the molecular formula C16H25NO5 and a molecular weight of 311.38 g/mol. Its IUPAC name is diethyl (2S,3R)-1-pent-4-enoylpiperidine-2,3-dicarboxylate.

Molecular Properties

Compound Namediethyl (2S,3R)-1-pent-4-enoylpiperidine-2,3-dicarboxylate
PubChem CID122361301
Molecular FormulaC16H25NO5
Molecular Weight311.38 g/mol
Exact Mass311.17
IUPAC Namediethyl (2S,3R)-1-pent-4-enoylpiperidine-2,3-dicarboxylate
SMILESC=CCCC(=O)N1CCC[C@@H](C(=O)OCC)[C@H]1C(=O)OCC
InChIInChI=1S/C16H25NO5/c1-4-7-10-13(18)17-11-8-9-12(15(19)21-5-2)14(17)16(20)22-6-3/h4,12,14H,1,5-11H2,2-3H3/t12-,14+/m1/s1
InChIKeySCELKUSCGOPZJX-OCCSQVGLSA-N
XLogP1.69
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.38
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of diethyl (2S,3R)-1-pent-4-enoylpiperidine-2,3-dicarboxylate?
The IUPAC name of diethyl (2S,3R)-1-pent-4-enoylpiperidine-2,3-dicarboxylate (CID 122361301) is diethyl (2S,3R)-1-pent-4-enoylpiperidine-2,3-dicarboxylate.
What is the SMILES notation for diethyl (2S,3R)-1-pent-4-enoylpiperidine-2,3-dicarboxylate?
The canonical SMILES for diethyl (2S,3R)-1-pent-4-enoylpiperidine-2,3-dicarboxylate is C=CCCC(=O)N1CCC[C@@H](C(=O)OCC)[C@H]1C(=O)OCC.
What is the InChIKey of diethyl (2S,3R)-1-pent-4-enoylpiperidine-2,3-dicarboxylate?
The InChIKey is SCELKUSCGOPZJX-OCCSQVGLSA-N. The full InChI is InChI=1S/C16H25NO5/c1-4-7-10-13(18)17-11-8-9-12(15(19)21-5-2)14(17)16(20)22-6-3/h4,12,14H,1,5-11H2,2-3H3/t12-,14+/m1/s1.
What are the key properties of diethyl (2S,3R)-1-pent-4-enoylpiperidine-2,3-dicarboxylate?
diethyl (2S,3R)-1-pent-4-enoylpiperidine-2,3-dicarboxylate has a molecular weight of 311.38 g/mol, XLogP of 1.69, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (2S,3R)-1-pent-4-enoylpiperidine-2,3-dicarboxylate is sourced from PubChem (CID 122361301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).