methyl 2-[3-(2-methylpropoxy)-3-oxopropyl]pyrrolidine-1-carboxylate

C13H23NO4 — CID 102021666

IUPACmethyl 2-[3-(2-methylpropoxy)-3-oxopropyl]pyrrolidine-1-carboxylate
SMILESCOC(=O)N1CCCC1CCC(=O)OCC(C)C
InChIInChI=1S/C13H23NO4/c1-10(2)9-18-12(15)7-6-11-5-4-8-14(11)13(16)17-3/h10-11H,4-9H2,1-3H3
InChIKeyYSWAMFKHZCBWHF-UHFFFAOYSA-N
MW257.33 g/mol
LogP2.20
Rot. Bonds5

About methyl 2-[3-(2-methylpropoxy)-3-oxopropyl]pyrrolidine-1-carboxylate

methyl 2-[3-(2-methylpropoxy)-3-oxopropyl]pyrrolidine-1-carboxylate (PubChem CID 102021666) has the molecular formula C13H23NO4 and a molecular weight of 257.33 g/mol. Its IUPAC name is methyl 2-[3-(2-methylpropoxy)-3-oxopropyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namemethyl 2-[3-(2-methylpropoxy)-3-oxopropyl]pyrrolidine-1-carboxylate
PubChem CID102021666
Molecular FormulaC13H23NO4
Molecular Weight257.33 g/mol
Exact Mass257.16
IUPAC Namemethyl 2-[3-(2-methylpropoxy)-3-oxopropyl]pyrrolidine-1-carboxylate
SMILESCOC(=O)N1CCCC1CCC(=O)OCC(C)C
InChIInChI=1S/C13H23NO4/c1-10(2)9-18-12(15)7-6-11-5-4-8-14(11)13(16)17-3/h10-11H,4-9H2,1-3H3
InChIKeyYSWAMFKHZCBWHF-UHFFFAOYSA-N
XLogP2.20
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-((2S)-1-((tert-butoxy)carbonyl)pyrrolidin-2-yl)propanoic acid
CID 10824137
3-[(2R)-1-[(tert-butoxy)carbonyl]pyrrolidin-2-yl]propanoic acid
CID 95732442
tert-Butyl 2-(3-methoxy-3-oxopropyl)pyrrolidine-1-carboxylate
CID 10801136
tert-butyl (2S)-2-(3-ethoxy-3-oxopropyl)pyrrolidine-1-carboxylate
CID 15102601
Tert-butyl 2-(3-ethoxy-3-oxopropyl)pyrrolidine-1-carboxylate
CID 58574582
Tert-butyl 2-(2-fluoro-3-methoxy-3-oxopropyl)pyrrolidine-1-carboxylate
CID 105520007
tert-Butyl (2R,4R)-2-(3-ethoxy-3-oxopropyl)-4-fluoropyrrolidine-1-carboxylate
CID 117927758
tert-Butyl (R)-2-(3-ethoxy-3-oxopropyl)-4,4-difluoropyrrolidine-1-carboxylate
CID 117927762
(S)-tert-butyl 2-(3-ethoxy-3-oxopropyl)-4,4-difluoropyrrolidine-1-carboxylate
CID 118102735
(2R)-tert-butyl 2-(4-ethoxy-4-oxobutan-2-yl)-4,4-difluoropyrrolidine-1-carboxylate
CID 118102743
(2S)-tert-butyl 2-(4-ethoxy-4-oxobutan-2-yl)-4,4-difluoropyrrolidine-1-carboxylate
CID 118102862
tert-butyl (2R)-2-(3-ethoxy-3-oxopropyl)-4,4-difluoropyrrolidine-1-carboxylate
CID 121483132

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-(2-methylpropoxy)-3-oxopropyl]pyrrolidine-1-carboxylate?
The IUPAC name of methyl 2-[3-(2-methylpropoxy)-3-oxopropyl]pyrrolidine-1-carboxylate (CID 102021666) is methyl 2-[3-(2-methylpropoxy)-3-oxopropyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for methyl 2-[3-(2-methylpropoxy)-3-oxopropyl]pyrrolidine-1-carboxylate?
The canonical SMILES for methyl 2-[3-(2-methylpropoxy)-3-oxopropyl]pyrrolidine-1-carboxylate is COC(=O)N1CCCC1CCC(=O)OCC(C)C.
What is the InChIKey of methyl 2-[3-(2-methylpropoxy)-3-oxopropyl]pyrrolidine-1-carboxylate?
The InChIKey is YSWAMFKHZCBWHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO4/c1-10(2)9-18-12(15)7-6-11-5-4-8-14(11)13(16)17-3/h10-11H,4-9H2,1-3H3.
What are the key properties of methyl 2-[3-(2-methylpropoxy)-3-oxopropyl]pyrrolidine-1-carboxylate?
methyl 2-[3-(2-methylpropoxy)-3-oxopropyl]pyrrolidine-1-carboxylate has a molecular weight of 257.33 g/mol, XLogP of 2.20, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-(2-methylpropoxy)-3-oxopropyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 102021666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).