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

C16H27NO4 — CID 101086374

IUPACtert-butyl 2-(5-ethoxy-5-oxopent-1-en-3-yl)pyrrolidine-1-carboxylate
SMILESC=CC(CC(=O)OCC)C1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C16H27NO4/c1-6-12(11-14(18)20-7-2)13-9-8-10-17(13)15(19)21-16(3,4)5/h6,12-13H,1,7-11H2,2-5H3
InChIKeyLGUJRIHNUMZBKJ-UHFFFAOYSA-N
MW297.39 g/mol
LogP3.14
Rot. Bonds5

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

tert-butyl 2-(5-ethoxy-5-oxopent-1-en-3-yl)pyrrolidine-1-carboxylate (PubChem CID 101086374) has the molecular formula C16H27NO4 and a molecular weight of 297.39 g/mol. Its IUPAC name is tert-butyl 2-(5-ethoxy-5-oxopent-1-en-3-yl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(5-ethoxy-5-oxopent-1-en-3-yl)pyrrolidine-1-carboxylate
PubChem CID101086374
Molecular FormulaC16H27NO4
Molecular Weight297.39 g/mol
Exact Mass297.19
IUPAC Nametert-butyl 2-(5-ethoxy-5-oxopent-1-en-3-yl)pyrrolidine-1-carboxylate
SMILESC=CC(CC(=O)OCC)C1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C16H27NO4/c1-6-12(11-14(18)20-7-2)13-9-8-10-17(13)15(19)21-16(3,4)5/h6,12-13H,1,7-11H2,2-5H3
InChIKeyLGUJRIHNUMZBKJ-UHFFFAOYSA-N
XLogP3.14
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.39
LogP ≤ 53.14
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-(4-ethoxy-4-oxobutan-2-yl)pyrrolidine-1-carboxylate
CID 10755571
Tert-butyl 2-(4-ethoxy-3-methyl-4-oxobutan-2-yl)pyrrolidine-1-carboxylate
CID 10828019
1-O-tert-butyl 2-O-methyl (2S)-5-acetyloxy-4-but-3-enylpyrrolidine-1,2-dicarboxylate
CID 134878632
Tert-butyl 2-but-3-enyl-2-(3-methoxy-3-oxopropyl)piperidine-1-carboxylate
CID 138963833
tert-butyl (2S)-2-[(2R)-1-ethoxy-1-oxopent-4-en-2-yl]pyrrolidine-1-carboxylate
CID 10637760
tert-butyl (2S)-2-[(2R)-1-methoxy-1-oxopent-4-en-2-yl]pyrrolidine-1-carboxylate
CID 21626750
tert-butyl 2-[(E)-5-ethoxy-5-oxopent-2-en-3-yl]pyrrolidine-1-carboxylate
CID 100965942
Ethyl allyl-1-(tert-butyloxycarbonyl)piperidine-4-carboxylate
CID 69683505
1-O-tert-butyl 3-O-methyl (3S,4S)-4-(5-methylcyclohex-3-en-1-yl)pyrrolidine-1,3-dicarboxylate
CID 70263763
2-Ethoxycarbonyl-ethyl-3-methyl-pyrrolidine-1-carboxylic acid tert-butyl ester
CID 86617953
1-O-tert-butyl 3-O-ethyl 3-(2-methylidenebutyl)pyrrolidine-1,3-dicarboxylate
CID 137378689
Ethyl 3-(1-methylpyrrolidin-2-yl)pent-4-enoate
CID 141799859

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(5-ethoxy-5-oxopent-1-en-3-yl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-(5-ethoxy-5-oxopent-1-en-3-yl)pyrrolidine-1-carboxylate (CID 101086374) is tert-butyl 2-(5-ethoxy-5-oxopent-1-en-3-yl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-(5-ethoxy-5-oxopent-1-en-3-yl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-(5-ethoxy-5-oxopent-1-en-3-yl)pyrrolidine-1-carboxylate is C=CC(CC(=O)OCC)C1CCCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-(5-ethoxy-5-oxopent-1-en-3-yl)pyrrolidine-1-carboxylate?
The InChIKey is LGUJRIHNUMZBKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO4/c1-6-12(11-14(18)20-7-2)13-9-8-10-17(13)15(19)21-16(3,4)5/h6,12-13H,1,7-11H2,2-5H3.
What are the key properties of tert-butyl 2-(5-ethoxy-5-oxopent-1-en-3-yl)pyrrolidine-1-carboxylate?
tert-butyl 2-(5-ethoxy-5-oxopent-1-en-3-yl)pyrrolidine-1-carboxylate has a molecular weight of 297.39 g/mol, XLogP of 3.14, 5 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-5-oxopent-1-en-3-yl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 101086374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).