methyl 4-[3-(furan-2-yl)pyrrolidin-1-yl]-4-oxobutanoate

C13H17NO4 — CID 110667373

IUPACmethyl 4-[3-(furan-2-yl)pyrrolidin-1-yl]-4-oxobutanoate
SMILESCOC(=O)CCC(=O)N1CCC(c2ccco2)C1
InChIInChI=1S/C13H17NO4/c1-17-13(16)5-4-12(15)14-7-6-10(9-14)11-3-2-8-18-11/h2-3,8,10H,4-7,9H2,1H3
InChIKeyIJHFABSTYBMPKJ-UHFFFAOYSA-N
MW251.28 g/mol
LogP1.55
Rot. Bonds4

About methyl 4-[3-(furan-2-yl)pyrrolidin-1-yl]-4-oxobutanoate

methyl 4-[3-(furan-2-yl)pyrrolidin-1-yl]-4-oxobutanoate (PubChem CID 110667373) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is methyl 4-[3-(furan-2-yl)pyrrolidin-1-yl]-4-oxobutanoate.

Molecular Properties

Compound Namemethyl 4-[3-(furan-2-yl)pyrrolidin-1-yl]-4-oxobutanoate
PubChem CID110667373
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Namemethyl 4-[3-(furan-2-yl)pyrrolidin-1-yl]-4-oxobutanoate
SMILESCOC(=O)CCC(=O)N1CCC(c2ccco2)C1
InChIInChI=1S/C13H17NO4/c1-17-13(16)5-4-12(15)14-7-6-10(9-14)11-3-2-8-18-11/h2-3,8,10H,4-7,9H2,1H3
InChIKeyIJHFABSTYBMPKJ-UHFFFAOYSA-N
XLogP1.55
TPSA59.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[3-(furan-2-yl)pyrrolidin-1-yl]-(2-methoxyphenyl)methanone
CID 110423788
3-(furan-2-yl)pyrrolidine-1-carboxamide
CID 131041480
1-[3-(furan-2-yl)pyrrolidin-1-yl]-3-(4-methoxyphenyl)butan-1-one
CID 110421523
1-(4-fluorophenyl)-5-[3-(furan-2-yl)pyrrolidin-1-yl]pentane-1,5-dione
CID 110421538
methyl 4-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]-4-oxobutanoate
CID 110797620
ethyl 5-[(3S)-3-(furan-2-yl)pyrrolidin-1-yl]pentanoate
CID 97215479
[3-(furan-2-yl)pyrrolidin-1-yl]-thiophen-2-ylmethanone
CID 110603786
2-(2,4-dichlorophenoxy)-1-[3-(furan-2-yl)pyrrolidin-1-yl]ethanone
CID 110603811
3-[3-[3-(furan-2-yl)pyrrolidin-1-yl]-3-oxopropyl]-1H-quinolin-2-one
CID 110424560
(3S)-3-(furan-2-yl)pyrrolidine-1-carbothioamide
CID 134368012
ethyl 4-oxo-4-[(3R)-3-phenylpyrrolidin-1-yl]butanoate
CID 51895095
[3-(furan-2-yl)pyrrolidin-1-yl]-(1,3-thiazolidin-4-yl)methanone
CID 110667359

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-(furan-2-yl)pyrrolidin-1-yl]-4-oxobutanoate?
The IUPAC name of methyl 4-[3-(furan-2-yl)pyrrolidin-1-yl]-4-oxobutanoate (CID 110667373) is methyl 4-[3-(furan-2-yl)pyrrolidin-1-yl]-4-oxobutanoate.
What is the SMILES notation for methyl 4-[3-(furan-2-yl)pyrrolidin-1-yl]-4-oxobutanoate?
The canonical SMILES for methyl 4-[3-(furan-2-yl)pyrrolidin-1-yl]-4-oxobutanoate is COC(=O)CCC(=O)N1CCC(c2ccco2)C1.
What is the InChIKey of methyl 4-[3-(furan-2-yl)pyrrolidin-1-yl]-4-oxobutanoate?
The InChIKey is IJHFABSTYBMPKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4/c1-17-13(16)5-4-12(15)14-7-6-10(9-14)11-3-2-8-18-11/h2-3,8,10H,4-7,9H2,1H3.
What are the key properties of methyl 4-[3-(furan-2-yl)pyrrolidin-1-yl]-4-oxobutanoate?
methyl 4-[3-(furan-2-yl)pyrrolidin-1-yl]-4-oxobutanoate has a molecular weight of 251.28 g/mol, XLogP of 1.55, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-(furan-2-yl)pyrrolidin-1-yl]-4-oxobutanoate is sourced from PubChem (CID 110667373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).