tert-butyl 2-[(E)-5-ethoxy-5-oxopent-2-en-3-yl]piperidine-1-carboxylate

C17H29NO4 — CID 10828848

IUPACtert-butyl 2-[(E)-5-ethoxy-5-oxopent-2-en-3-yl]piperidine-1-carboxylate
SMILESC/C=C(\CC(=O)OCC)C1CCCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C17H29NO4/c1-6-13(12-15(19)21-7-2)14-10-8-9-11-18(14)16(20)22-17(3,4)5/h6,14H,7-12H2,1-5H3/b13-6+
InChIKeyATWKWDJUAXRDFR-AWNIVKPZSA-N
MW311.42 g/mol
LogP3.68
Rot. Bonds4

About tert-butyl 2-[(E)-5-ethoxy-5-oxopent-2-en-3-yl]piperidine-1-carboxylate

tert-butyl 2-[(E)-5-ethoxy-5-oxopent-2-en-3-yl]piperidine-1-carboxylate (PubChem CID 10828848) has the molecular formula C17H29NO4 and a molecular weight of 311.42 g/mol. Its IUPAC name is tert-butyl 2-[(E)-5-ethoxy-5-oxopent-2-en-3-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[(E)-5-ethoxy-5-oxopent-2-en-3-yl]piperidine-1-carboxylate
PubChem CID10828848
Molecular FormulaC17H29NO4
Molecular Weight311.42 g/mol
Exact Mass311.21
IUPAC Nametert-butyl 2-[(E)-5-ethoxy-5-oxopent-2-en-3-yl]piperidine-1-carboxylate
SMILESC/C=C(\CC(=O)OCC)C1CCCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C17H29NO4/c1-6-13(12-15(19)21-7-2)14-10-8-9-11-18(14)16(20)22-17(3,4)5/h6,14H,7-12H2,1-5H3/b13-6+
InChIKeyATWKWDJUAXRDFR-AWNIVKPZSA-N
XLogP3.68
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.42
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 2-[(E)-5-ethoxy-5-oxopent-2-en-3-yl]pyrrolidine-1-carboxylate
CID 100965942
[(1R)-1-[4-(2-ethoxy-2-oxoethyl)cyclohexa-1,3-dien-1-yl]ethyl]-(2-methoxypropan-2-yl)-[(2-methylpropan-2-yl)oxycarbonyl]-(silylmethyl)azanium
CID 174116905
tert-butyl 2-[(E)-1-ethoxy-5-methyl-1-oxohex-3-en-3-yl]piperidine-1-carboxylate
CID 10712140
tert-butyl 2-[(E)-1-ethoxy-5-methyl-1-oxohex-3-en-3-yl]pyrrolidine-1-carboxylate
CID 11067345
tert-butyl (2S)-2-[(E)-6-methoxy-1,6-dioxohex-3-en-3-yl]piperidine-1-carboxylate
CID 11416113
methyl (2R,6S)-2-(3-ethoxy-3-oxopropyl)-6-prop-2-enylpiperidine-1-carboxylate
CID 17747984
1-O-tert-butyl 4-O-ethyl 4-(cyclohexen-1-yl)piperidine-1,4-dicarboxylate
CID 23642770
Tert-butyl 2-(5-ethoxy-2-methyl-5-oxopent-2-en-3-yl)pyrrolidine-1-carboxylate
CID 100965946
Tert-butyl 2-(5-ethoxy-5-oxopent-1-en-3-yl)piperidine-1-carboxylate
CID 101086375
tert-butyl 2-[(Z)-1-ethoxy-5-methyl-1-oxohex-3-en-3-yl]pyrrolidine-1-carboxylate
CID 177540834
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 2-[(E)-5-ethoxy-5-oxopent-2-en-3-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[(E)-5-ethoxy-5-oxopent-2-en-3-yl]piperidine-1-carboxylate (CID 10828848) is tert-butyl 2-[(E)-5-ethoxy-5-oxopent-2-en-3-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[(E)-5-ethoxy-5-oxopent-2-en-3-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[(E)-5-ethoxy-5-oxopent-2-en-3-yl]piperidine-1-carboxylate is C/C=C(\CC(=O)OCC)C1CCCCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[(E)-5-ethoxy-5-oxopent-2-en-3-yl]piperidine-1-carboxylate?
The InChIKey is ATWKWDJUAXRDFR-AWNIVKPZSA-N. The full InChI is InChI=1S/C17H29NO4/c1-6-13(12-15(19)21-7-2)14-10-8-9-11-18(14)16(20)22-17(3,4)5/h6,14H,7-12H2,1-5H3/b13-6+.
What are the key properties of tert-butyl 2-[(E)-5-ethoxy-5-oxopent-2-en-3-yl]piperidine-1-carboxylate?
tert-butyl 2-[(E)-5-ethoxy-5-oxopent-2-en-3-yl]piperidine-1-carboxylate has a molecular weight of 311.42 g/mol, XLogP of 3.68, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(E)-5-ethoxy-5-oxopent-2-en-3-yl]piperidine-1-carboxylate is sourced from PubChem (CID 10828848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).