5-[1-(3-methoxypyrrolidin-1-yl)ethyl]furan-2-carboxylic acid

C12H17NO4 — CID 103535178

IUPAC5-[1-(3-methoxypyrrolidin-1-yl)ethyl]furan-2-carboxylic acid
SMILESCOC1CCN(C(C)c2ccc(C(=O)O)o2)C1
InChIInChI=1S/C12H17NO4/c1-8(13-6-5-9(7-13)16-2)10-3-4-11(17-10)12(14)15/h3-4,8-9H,5-7H2,1-2H3,(H,14,15)
InChIKeyKXIIFGVOPPBIPR-UHFFFAOYSA-N
MW239.27 g/mol
LogP1.76
Rot. Bonds4

About 5-[1-(3-methoxypyrrolidin-1-yl)ethyl]furan-2-carboxylic acid

5-[1-(3-methoxypyrrolidin-1-yl)ethyl]furan-2-carboxylic acid (PubChem CID 103535178) has the molecular formula C12H17NO4 and a molecular weight of 239.27 g/mol. Its IUPAC name is 5-[1-(3-methoxypyrrolidin-1-yl)ethyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name5-[1-(3-methoxypyrrolidin-1-yl)ethyl]furan-2-carboxylic acid
PubChem CID103535178
Molecular FormulaC12H17NO4
Molecular Weight239.27 g/mol
Exact Mass239.12
IUPAC Name5-[1-(3-methoxypyrrolidin-1-yl)ethyl]furan-2-carboxylic acid
SMILESCOC1CCN(C(C)c2ccc(C(=O)O)o2)C1
InChIInChI=1S/C12H17NO4/c1-8(13-6-5-9(7-13)16-2)10-3-4-11(17-10)12(14)15/h3-4,8-9H,5-7H2,1-2H3,(H,14,15)
InChIKeyKXIIFGVOPPBIPR-UHFFFAOYSA-N
XLogP1.76
TPSA62.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-[1-(3-ethoxypiperidin-1-yl)ethyl]furan-2-carboxylic acid
CID 79090059
5-[1-(3-hydroxypiperidin-1-yl)ethyl]furan-2-carboxylic acid
CID 79083924
5-[1-[2-(hydroxymethyl)morpholin-4-yl]ethyl]furan-2-carboxylic acid
CID 81204459
5-[1-(2-ethylmorpholin-4-yl)ethyl]furan-2-carboxylic acid
CID 79083918
2-(3-methoxypyrrolidin-1-yl)propanoic acid
CID 103535131
5-[1-(2-ethylpyrrolidin-1-yl)ethyl]furan-2-carboxylic acid
CID 79083753
5-[1-(2-azabicyclo[2.2.1]heptan-2-yl)ethyl]furan-2-carboxylic acid
CID 79084540
5-[1-(1,4-thiazepan-4-yl)ethyl]furan-2-carboxylic acid
CID 79083657
5-[1-(5,6-difluoro-1,3-dihydroisoindol-2-yl)ethyl]furan-2-carboxylic acid
CID 146107382
5-[1-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]furan-2-carboxylic acid
CID 20989921
methyl 5-[1-(2-methyl-1,4-oxazepan-4-yl)ethyl]furan-2-carboxylate
CID 78920571
5-[1-(5-ethyl-2-methylpiperidin-1-yl)ethyl]furan-2-carboxylic acid
CID 112734478

Frequently Asked Questions

What is the IUPAC name of 5-[1-(3-methoxypyrrolidin-1-yl)ethyl]furan-2-carboxylic acid?
The IUPAC name of 5-[1-(3-methoxypyrrolidin-1-yl)ethyl]furan-2-carboxylic acid (CID 103535178) is 5-[1-(3-methoxypyrrolidin-1-yl)ethyl]furan-2-carboxylic acid.
What is the SMILES notation for 5-[1-(3-methoxypyrrolidin-1-yl)ethyl]furan-2-carboxylic acid?
The canonical SMILES for 5-[1-(3-methoxypyrrolidin-1-yl)ethyl]furan-2-carboxylic acid is COC1CCN(C(C)c2ccc(C(=O)O)o2)C1.
What is the InChIKey of 5-[1-(3-methoxypyrrolidin-1-yl)ethyl]furan-2-carboxylic acid?
The InChIKey is KXIIFGVOPPBIPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO4/c1-8(13-6-5-9(7-13)16-2)10-3-4-11(17-10)12(14)15/h3-4,8-9H,5-7H2,1-2H3,(H,14,15).
What are the key properties of 5-[1-(3-methoxypyrrolidin-1-yl)ethyl]furan-2-carboxylic acid?
5-[1-(3-methoxypyrrolidin-1-yl)ethyl]furan-2-carboxylic acid has a molecular weight of 239.27 g/mol, XLogP of 1.76, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(3-methoxypyrrolidin-1-yl)ethyl]furan-2-carboxylic acid is sourced from PubChem (CID 103535178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).