tert-butyl (2S)-2-[(E)-6-methoxy-1,6-dioxohex-3-en-3-yl]piperidine-1-carboxylate

C17H27NO5 — CID 11416113

IUPACtert-butyl (2S)-2-[(E)-6-methoxy-1,6-dioxohex-3-en-3-yl]piperidine-1-carboxylate
SMILESCOC(=O)C/C=C(\CC=O)[C@@H]1CCCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C17H27NO5/c1-17(2,3)23-16(21)18-11-6-5-7-14(18)13(10-12-19)8-9-15(20)22-4/h8,12,14H,5-7,9-11H2,1-4H3/b13-8+/t14-/m0/s1
InChIKeyLPRQEAMYCJSXDB-CZAWJFPGSA-N
MW325.41 g/mol
LogP2.85
Rot. Bonds5

About tert-butyl (2S)-2-[(E)-6-methoxy-1,6-dioxohex-3-en-3-yl]piperidine-1-carboxylate

tert-butyl (2S)-2-[(E)-6-methoxy-1,6-dioxohex-3-en-3-yl]piperidine-1-carboxylate (PubChem CID 11416113) has the molecular formula C17H27NO5 and a molecular weight of 325.41 g/mol. Its IUPAC name is tert-butyl (2S)-2-[(E)-6-methoxy-1,6-dioxohex-3-en-3-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[(E)-6-methoxy-1,6-dioxohex-3-en-3-yl]piperidine-1-carboxylate
PubChem CID11416113
Molecular FormulaC17H27NO5
Molecular Weight325.41 g/mol
Exact Mass325.19
IUPAC Nametert-butyl (2S)-2-[(E)-6-methoxy-1,6-dioxohex-3-en-3-yl]piperidine-1-carboxylate
SMILESCOC(=O)C/C=C(\CC=O)[C@@H]1CCCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C17H27NO5/c1-17(2,3)23-16(21)18-11-6-5-7-14(18)13(10-12-19)8-9-15(20)22-4/h8,12,14H,5-7,9-11H2,1-4H3/b13-8+/t14-/m0/s1
InChIKeyLPRQEAMYCJSXDB-CZAWJFPGSA-N
XLogP2.85
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.41
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (2S,6R)-4-oxo-2-[(Z)-5-oxopent-1-en-3-ynyl]-6-prop-2-enylpiperidine-1-carboxylate
CID 135062471
tert-butyl (5E)-2-formyl-4-methylidene-5-prop-2-enylidenepiperidine-1-carboxylate;ethane
CID 142416930
tert-butyl 2-[(E)-1-ethoxy-5-methyl-1-oxohex-3-en-3-yl]piperidine-1-carboxylate
CID 10712140
tert-butyl 2-[(E)-5-ethoxy-5-oxopent-2-en-3-yl]piperidine-1-carboxylate
CID 10828848
tert-butyl (2S)-2-(2-formylprop-2-enyl)piperidine-1-carboxylate
CID 71714185
tert-butyl (2S)-2-(6-methyl-2-oxohept-5-enyl)piperidine-1-carboxylate
CID 101963704
tert-butyl (2R)-2-[(2S)-4-methyl-1-oxopent-3-en-2-yl]piperidine-1-carboxylate
CID 102193330
tert-butyl (2S)-2-[(2R)-4-methyl-1-oxopent-3-en-2-yl]piperidine-1-carboxylate
CID 102193331
tert-butyl 2-[(Z)-1-ethoxy-5-methyl-1-oxohex-3-en-3-yl]piperidine-1-carboxylate
CID 177613055

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[(E)-6-methoxy-1,6-dioxohex-3-en-3-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[(E)-6-methoxy-1,6-dioxohex-3-en-3-yl]piperidine-1-carboxylate (CID 11416113) is tert-butyl (2S)-2-[(E)-6-methoxy-1,6-dioxohex-3-en-3-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[(E)-6-methoxy-1,6-dioxohex-3-en-3-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[(E)-6-methoxy-1,6-dioxohex-3-en-3-yl]piperidine-1-carboxylate is COC(=O)C/C=C(\CC=O)[C@@H]1CCCCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-[(E)-6-methoxy-1,6-dioxohex-3-en-3-yl]piperidine-1-carboxylate?
The InChIKey is LPRQEAMYCJSXDB-CZAWJFPGSA-N. The full InChI is InChI=1S/C17H27NO5/c1-17(2,3)23-16(21)18-11-6-5-7-14(18)13(10-12-19)8-9-15(20)22-4/h8,12,14H,5-7,9-11H2,1-4H3/b13-8+/t14-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[(E)-6-methoxy-1,6-dioxohex-3-en-3-yl]piperidine-1-carboxylate?
tert-butyl (2S)-2-[(E)-6-methoxy-1,6-dioxohex-3-en-3-yl]piperidine-1-carboxylate has a molecular weight of 325.41 g/mol, XLogP of 2.85, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[(E)-6-methoxy-1,6-dioxohex-3-en-3-yl]piperidine-1-carboxylate is sourced from PubChem (CID 11416113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).