tert-butyl (2S,6R)-4-oxo-2-[(Z)-5-oxopent-1-en-3-ynyl]-6-prop-2-enylpiperidine-1-carboxylate

C18H23NO4 — CID 135062471

IUPACtert-butyl (2S,6R)-4-oxo-2-[(Z)-5-oxopent-1-en-3-ynyl]-6-prop-2-enylpiperidine-1-carboxylate
SMILESC=CC[C@@H]1CC(=O)C[C@@H](/C=C\C#CC=O)N1C(=O)OC(C)(C)C
InChIInChI=1S/C18H23NO4/c1-5-9-14-12-16(21)13-15(10-7-6-8-11-20)19(14)17(22)23-18(2,3)4/h5,7,10-11,14-15H,1,9,12-13H2,2-4H3/b10-7-/t14-,15-/m1/s1
InChIKeyFISVTTCHGZCGNI-IKQZUGGXSA-N
MW317.39 g/mol
LogP2.66
Rot. Bonds3

About tert-butyl (2S,6R)-4-oxo-2-[(Z)-5-oxopent-1-en-3-ynyl]-6-prop-2-enylpiperidine-1-carboxylate

tert-butyl (2S,6R)-4-oxo-2-[(Z)-5-oxopent-1-en-3-ynyl]-6-prop-2-enylpiperidine-1-carboxylate (PubChem CID 135062471) has the molecular formula C18H23NO4 and a molecular weight of 317.39 g/mol. Its IUPAC name is tert-butyl (2S,6R)-4-oxo-2-[(Z)-5-oxopent-1-en-3-ynyl]-6-prop-2-enylpiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,6R)-4-oxo-2-[(Z)-5-oxopent-1-en-3-ynyl]-6-prop-2-enylpiperidine-1-carboxylate
PubChem CID135062471
Molecular FormulaC18H23NO4
Molecular Weight317.39 g/mol
Exact Mass317.16
IUPAC Nametert-butyl (2S,6R)-4-oxo-2-[(Z)-5-oxopent-1-en-3-ynyl]-6-prop-2-enylpiperidine-1-carboxylate
SMILESC=CC[C@@H]1CC(=O)C[C@@H](/C=C\C#CC=O)N1C(=O)OC(C)(C)C
InChIInChI=1S/C18H23NO4/c1-5-9-14-12-16(21)13-15(10-7-6-8-11-20)19(14)17(22)23-18(2,3)4/h5,7,10-11,14-15H,1,9,12-13H2,2-4H3/b10-7-/t14-,15-/m1/s1
InChIKeyFISVTTCHGZCGNI-IKQZUGGXSA-N
XLogP2.66
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (2R,6R)-2-ethenyl-6-ethyl-4-oxopiperidine-1-carboxylate
CID 57963570
tert-butyl (6R)-2-ethenyl-6-ethyl-4-oxopiperidine-1-carboxylate
CID 89305842
tert-butyl (2S)-2-[(E)-6-methoxy-1,6-dioxohex-3-en-3-yl]piperidine-1-carboxylate
CID 11416113
tert-butyl (2R)-2-[(E,2S)-1-oxoundec-3-en-2-yl]piperidine-1-carboxylate
CID 102193334
tert-butyl (2S)-2-[(E,2R)-1-oxoundec-3-en-2-yl]piperidine-1-carboxylate
CID 102193335
tert-butyl (2R)-2-[(E,2S)-1-oxooct-3-en-2-yl]piperidine-1-carboxylate
CID 102193336
tert-butyl (2S)-2-[(E,2R)-1-oxooct-3-en-2-yl]piperidine-1-carboxylate
CID 102193337

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,6R)-4-oxo-2-[(Z)-5-oxopent-1-en-3-ynyl]-6-prop-2-enylpiperidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,6R)-4-oxo-2-[(Z)-5-oxopent-1-en-3-ynyl]-6-prop-2-enylpiperidine-1-carboxylate (CID 135062471) is tert-butyl (2S,6R)-4-oxo-2-[(Z)-5-oxopent-1-en-3-ynyl]-6-prop-2-enylpiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,6R)-4-oxo-2-[(Z)-5-oxopent-1-en-3-ynyl]-6-prop-2-enylpiperidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,6R)-4-oxo-2-[(Z)-5-oxopent-1-en-3-ynyl]-6-prop-2-enylpiperidine-1-carboxylate is C=CC[C@@H]1CC(=O)C[C@@H](/C=C\C#CC=O)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S,6R)-4-oxo-2-[(Z)-5-oxopent-1-en-3-ynyl]-6-prop-2-enylpiperidine-1-carboxylate?
The InChIKey is FISVTTCHGZCGNI-IKQZUGGXSA-N. The full InChI is InChI=1S/C18H23NO4/c1-5-9-14-12-16(21)13-15(10-7-6-8-11-20)19(14)17(22)23-18(2,3)4/h5,7,10-11,14-15H,1,9,12-13H2,2-4H3/b10-7-/t14-,15-/m1/s1.
What are the key properties of tert-butyl (2S,6R)-4-oxo-2-[(Z)-5-oxopent-1-en-3-ynyl]-6-prop-2-enylpiperidine-1-carboxylate?
tert-butyl (2S,6R)-4-oxo-2-[(Z)-5-oxopent-1-en-3-ynyl]-6-prop-2-enylpiperidine-1-carboxylate has a molecular weight of 317.39 g/mol, XLogP of 2.66, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,6R)-4-oxo-2-[(Z)-5-oxopent-1-en-3-ynyl]-6-prop-2-enylpiperidine-1-carboxylate is sourced from PubChem (CID 135062471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).