tert-butyl 2-(5-ethoxy-2-methyl-5-oxopent-2-en-3-yl)pyrrolidine-1-carboxylate

C17H29NO4 — CID 100965946

IUPACtert-butyl 2-(5-ethoxy-2-methyl-5-oxopent-2-en-3-yl)pyrrolidine-1-carboxylate
SMILESCCOC(=O)CC(=C(C)C)C1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C17H29NO4/c1-7-21-15(19)11-13(12(2)3)14-9-8-10-18(14)16(20)22-17(4,5)6/h14H,7-11H2,1-6H3
InChIKeyGPZKTIQFWOQYCA-UHFFFAOYSA-N
MW311.42 g/mol
LogP3.68
Rot. Bonds4

About tert-butyl 2-(5-ethoxy-2-methyl-5-oxopent-2-en-3-yl)pyrrolidine-1-carboxylate

tert-butyl 2-(5-ethoxy-2-methyl-5-oxopent-2-en-3-yl)pyrrolidine-1-carboxylate (PubChem CID 100965946) has the molecular formula C17H29NO4 and a molecular weight of 311.42 g/mol. Its IUPAC name is tert-butyl 2-(5-ethoxy-2-methyl-5-oxopent-2-en-3-yl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(5-ethoxy-2-methyl-5-oxopent-2-en-3-yl)pyrrolidine-1-carboxylate
PubChem CID100965946
Molecular FormulaC17H29NO4
Molecular Weight311.42 g/mol
Exact Mass311.21
IUPAC Nametert-butyl 2-(5-ethoxy-2-methyl-5-oxopent-2-en-3-yl)pyrrolidine-1-carboxylate
SMILESCCOC(=O)CC(=C(C)C)C1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C17H29NO4/c1-7-21-15(19)11-13(12(2)3)14-9-8-10-18(14)16(20)22-17(4,5)6/h14H,7-11H2,1-6H3
InChIKeyGPZKTIQFWOQYCA-UHFFFAOYSA-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

ethyl 2-[(9aS)-3-oxo-1,2,5,6,7,9a-hexahydropyrrolo[1,2-a]azepin-9-yl]acetate
CID 16680383
tert-butyl (2S)-2-(3-butoxy-3-oxopropyl)pyrrolidine-1-carboxylate
CID 138971515
tert-butyl 2-[(E)-5-ethoxy-5-oxopent-2-en-3-yl]pyrrolidine-1-carboxylate
CID 100965942
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 2-(2-ethoxycarbonylcyclohexen-1-yl)pyrrolidine-1-carboxylate
CID 10860289
tert-butyl 2-[(E)-1-ethoxy-5-methyl-1-oxohex-3-en-3-yl]pyrrolidine-1-carboxylate
CID 11067345
Tert-butyl 2-(3-butoxy-3-oxopropyl)pyrrolidine-1-carboxylate
CID 132533224
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-(5-ethoxy-2-methyl-5-oxopent-2-en-3-yl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-(5-ethoxy-2-methyl-5-oxopent-2-en-3-yl)pyrrolidine-1-carboxylate (CID 100965946) is tert-butyl 2-(5-ethoxy-2-methyl-5-oxopent-2-en-3-yl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-(5-ethoxy-2-methyl-5-oxopent-2-en-3-yl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-(5-ethoxy-2-methyl-5-oxopent-2-en-3-yl)pyrrolidine-1-carboxylate is CCOC(=O)CC(=C(C)C)C1CCCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-(5-ethoxy-2-methyl-5-oxopent-2-en-3-yl)pyrrolidine-1-carboxylate?
The InChIKey is GPZKTIQFWOQYCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29NO4/c1-7-21-15(19)11-13(12(2)3)14-9-8-10-18(14)16(20)22-17(4,5)6/h14H,7-11H2,1-6H3.
What are the key properties of tert-butyl 2-(5-ethoxy-2-methyl-5-oxopent-2-en-3-yl)pyrrolidine-1-carboxylate?
tert-butyl 2-(5-ethoxy-2-methyl-5-oxopent-2-en-3-yl)pyrrolidine-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-(5-ethoxy-2-methyl-5-oxopent-2-en-3-yl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 100965946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).