ethenyl (3S,5S)-4-[(E)-3-ethoxy-2-methyl-3-oxoprop-1-enyl]-3,5-dimethyl-3-propylpiperidine-1-carboxylate

C19H31NO4 — CID 163927081

IUPACethenyl (3S,5S)-4-[(E)-3-ethoxy-2-methyl-3-oxoprop-1-enyl]-3,5-dimethyl-3-propylpiperidine-1-carboxylate
SMILESC=COC(=O)N1C[C@@H](C)C(/C=C(\C)C(=O)OCC)[C@](C)(CCC)C1
InChIInChI=1S/C19H31NO4/c1-7-10-19(6)13-20(18(22)24-9-3)12-15(5)16(19)11-14(4)17(21)23-8-2/h9,11,15-16H,3,7-8,10,12-13H2,1-2,4-6H3/b14-11+/t15-,16?,19-/m1/s1
InChIKeyRFKMMBDOCAYALP-ISRDJWQISA-N
MW337.46 g/mol
LogP4.15
Rot. Bonds6

About ethenyl (3S,5S)-4-[(E)-3-ethoxy-2-methyl-3-oxoprop-1-enyl]-3,5-dimethyl-3-propylpiperidine-1-carboxylate

ethenyl (3S,5S)-4-[(E)-3-ethoxy-2-methyl-3-oxoprop-1-enyl]-3,5-dimethyl-3-propylpiperidine-1-carboxylate (PubChem CID 163927081) has the molecular formula C19H31NO4 and a molecular weight of 337.46 g/mol. Its IUPAC name is ethenyl (3S,5S)-4-[(E)-3-ethoxy-2-methyl-3-oxoprop-1-enyl]-3,5-dimethyl-3-propylpiperidine-1-carboxylate.

Molecular Properties

Compound Nameethenyl (3S,5S)-4-[(E)-3-ethoxy-2-methyl-3-oxoprop-1-enyl]-3,5-dimethyl-3-propylpiperidine-1-carboxylate
PubChem CID163927081
Molecular FormulaC19H31NO4
Molecular Weight337.46 g/mol
Exact Mass337.23
IUPAC Nameethenyl (3S,5S)-4-[(E)-3-ethoxy-2-methyl-3-oxoprop-1-enyl]-3,5-dimethyl-3-propylpiperidine-1-carboxylate
SMILESC=COC(=O)N1C[C@@H](C)C(/C=C(\C)C(=O)OCC)[C@](C)(CCC)C1
InChIInChI=1S/C19H31NO4/c1-7-10-19(6)13-20(18(22)24-9-3)12-15(5)16(19)11-14(4)17(21)23-8-2/h9,11,15-16H,3,7-8,10,12-13H2,1-2,4-6H3/b14-11+/t15-,16?,19-/m1/s1
InChIKeyRFKMMBDOCAYALP-ISRDJWQISA-N
XLogP4.15
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.46
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethenyl (3S,5S)-4-[(E)-3-ethoxy-2-methyl-3-oxoprop-1-enyl]-3,5-dimethyl-3-propylpiperidine-1-carboxylate?
The IUPAC name of ethenyl (3S,5S)-4-[(E)-3-ethoxy-2-methyl-3-oxoprop-1-enyl]-3,5-dimethyl-3-propylpiperidine-1-carboxylate (CID 163927081) is ethenyl (3S,5S)-4-[(E)-3-ethoxy-2-methyl-3-oxoprop-1-enyl]-3,5-dimethyl-3-propylpiperidine-1-carboxylate.
What is the SMILES notation for ethenyl (3S,5S)-4-[(E)-3-ethoxy-2-methyl-3-oxoprop-1-enyl]-3,5-dimethyl-3-propylpiperidine-1-carboxylate?
The canonical SMILES for ethenyl (3S,5S)-4-[(E)-3-ethoxy-2-methyl-3-oxoprop-1-enyl]-3,5-dimethyl-3-propylpiperidine-1-carboxylate is C=COC(=O)N1C[C@@H](C)C(/C=C(\C)C(=O)OCC)[C@](C)(CCC)C1.
What is the InChIKey of ethenyl (3S,5S)-4-[(E)-3-ethoxy-2-methyl-3-oxoprop-1-enyl]-3,5-dimethyl-3-propylpiperidine-1-carboxylate?
The InChIKey is RFKMMBDOCAYALP-ISRDJWQISA-N. The full InChI is InChI=1S/C19H31NO4/c1-7-10-19(6)13-20(18(22)24-9-3)12-15(5)16(19)11-14(4)17(21)23-8-2/h9,11,15-16H,3,7-8,10,12-13H2,1-2,4-6H3/b14-11+/t15-,16?,19-/m1/s1.
What are the key properties of ethenyl (3S,5S)-4-[(E)-3-ethoxy-2-methyl-3-oxoprop-1-enyl]-3,5-dimethyl-3-propylpiperidine-1-carboxylate?
ethenyl (3S,5S)-4-[(E)-3-ethoxy-2-methyl-3-oxoprop-1-enyl]-3,5-dimethyl-3-propylpiperidine-1-carboxylate has a molecular weight of 337.46 g/mol, XLogP of 4.15, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethenyl (3S,5S)-4-[(E)-3-ethoxy-2-methyl-3-oxoprop-1-enyl]-3,5-dimethyl-3-propylpiperidine-1-carboxylate is sourced from PubChem (CID 163927081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).