tert-butyl 3-(4-ethoxy-3,4-dioxobutyl)pyrrolidine-1-carboxylate

C15H25NO5 — CID 175133181

IUPACtert-butyl 3-(4-ethoxy-3,4-dioxobutyl)pyrrolidine-1-carboxylate
SMILESCCOC(=O)C(=O)CCC1CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C15H25NO5/c1-5-20-13(18)12(17)7-6-11-8-9-16(10-11)14(19)21-15(2,3)4/h11H,5-10H2,1-4H3
InChIKeyJPJLHCDLVFOGAX-UHFFFAOYSA-N
MW299.37 g/mol
LogP2.16
Rot. Bonds5

About tert-butyl 3-(4-ethoxy-3,4-dioxobutyl)pyrrolidine-1-carboxylate

tert-butyl 3-(4-ethoxy-3,4-dioxobutyl)pyrrolidine-1-carboxylate (PubChem CID 175133181) has the molecular formula C15H25NO5 and a molecular weight of 299.37 g/mol. Its IUPAC name is tert-butyl 3-(4-ethoxy-3,4-dioxobutyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(4-ethoxy-3,4-dioxobutyl)pyrrolidine-1-carboxylate
PubChem CID175133181
Molecular FormulaC15H25NO5
Molecular Weight299.37 g/mol
Exact Mass299.17
IUPAC Nametert-butyl 3-(4-ethoxy-3,4-dioxobutyl)pyrrolidine-1-carboxylate
SMILESCCOC(=O)C(=O)CCC1CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C15H25NO5/c1-5-20-13(18)12(17)7-6-11-8-9-16(10-11)14(19)21-15(2,3)4/h11H,5-10H2,1-4H3
InChIKeyJPJLHCDLVFOGAX-UHFFFAOYSA-N
XLogP2.16
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 3-(2-hydroxyethyl)pyrrolidine-1-carboxylate
CID 22594650
tert-butyl 3-(2-chloroethyl)pyrrolidine-1-carboxylate
CID 71630011
tert-butyl (3S)-3-(2-cyanoethyl)pyrrolidine-1-carboxylate
CID 162761248
tert-butyl 3-(4-hydroxypent-4-enyl)pyrrolidine-1-carboxylate
CID 70323559
tert-butyl (3R)-3-[2-(ethylamino)ethyl]pyrrolidine-1-carboxylate
CID 71635386
tert-butyl (3S)-3-(2,2-dimethylpropyl)pyrrolidine-1-carboxylate
CID 164775419
tert-butyl 4-(2-ethoxycarbonylprop-2-enyl)piperidine-1-carboxylate
CID 154612879
2-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]acetate
CID 35549272
tert-butyl (3R)-3-(2-amino-2-oxoethyl)pyrrolidine-1-carboxylate
CID 152550195
tert-butyl (3S)-3-(methoxymethyl)pyrrolidine-1-carboxylate
CID 86332594
tert-butyl 3-(cyclopropylmethyl)pyrrolidine-1-carboxylate
CID 167732516
3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]propanoic acid
CID 2756824

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(4-ethoxy-3,4-dioxobutyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(4-ethoxy-3,4-dioxobutyl)pyrrolidine-1-carboxylate (CID 175133181) is tert-butyl 3-(4-ethoxy-3,4-dioxobutyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(4-ethoxy-3,4-dioxobutyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(4-ethoxy-3,4-dioxobutyl)pyrrolidine-1-carboxylate is CCOC(=O)C(=O)CCC1CCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-(4-ethoxy-3,4-dioxobutyl)pyrrolidine-1-carboxylate?
The InChIKey is JPJLHCDLVFOGAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25NO5/c1-5-20-13(18)12(17)7-6-11-8-9-16(10-11)14(19)21-15(2,3)4/h11H,5-10H2,1-4H3.
What are the key properties of tert-butyl 3-(4-ethoxy-3,4-dioxobutyl)pyrrolidine-1-carboxylate?
tert-butyl 3-(4-ethoxy-3,4-dioxobutyl)pyrrolidine-1-carboxylate has a molecular weight of 299.37 g/mol, XLogP of 2.16, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(4-ethoxy-3,4-dioxobutyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 175133181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).