3-[[2-[5-(methoxymethyl)furan-2-yl]pyrrolidin-1-yl]methyl]benzoic acid

C18H21NO4 — CID 122032962

IUPAC3-[[2-[5-(methoxymethyl)furan-2-yl]pyrrolidin-1-yl]methyl]benzoic acid
SMILESCOCc1ccc(C2CCCN2Cc2cccc(C(=O)O)c2)o1
InChIInChI=1S/C18H21NO4/c1-22-12-15-7-8-17(23-15)16-6-3-9-19(16)11-13-4-2-5-14(10-13)18(20)21/h2,4-5,7-8,10,16H,3,6,9,11-12H2,1H3,(H,20,21)
InChIKeyMZTCUIZGRLIRHB-UHFFFAOYSA-N
MW315.37 g/mol
LogP3.46
Rot. Bonds6

About 3-[[2-[5-(methoxymethyl)furan-2-yl]pyrrolidin-1-yl]methyl]benzoic acid

3-[[2-[5-(methoxymethyl)furan-2-yl]pyrrolidin-1-yl]methyl]benzoic acid (PubChem CID 122032962) has the molecular formula C18H21NO4 and a molecular weight of 315.37 g/mol. Its IUPAC name is 3-[[2-[5-(methoxymethyl)furan-2-yl]pyrrolidin-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[2-[5-(methoxymethyl)furan-2-yl]pyrrolidin-1-yl]methyl]benzoic acid
PubChem CID122032962
Molecular FormulaC18H21NO4
Molecular Weight315.37 g/mol
Exact Mass315.15
IUPAC Name3-[[2-[5-(methoxymethyl)furan-2-yl]pyrrolidin-1-yl]methyl]benzoic acid
SMILESCOCc1ccc(C2CCCN2Cc2cccc(C(=O)O)c2)o1
InChIInChI=1S/C18H21NO4/c1-22-12-15-7-8-17(23-15)16-6-3-9-19(16)11-13-4-2-5-14(10-13)18(20)21/h2,4-5,7-8,10,16H,3,6,9,11-12H2,1H3,(H,20,21)
InChIKeyMZTCUIZGRLIRHB-UHFFFAOYSA-N
XLogP3.46
TPSA62.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-[5-(methoxymethyl)furan-2-yl]pyrrolidin-1-yl]methyl]benzoic acid?
The IUPAC name of 3-[[2-[5-(methoxymethyl)furan-2-yl]pyrrolidin-1-yl]methyl]benzoic acid (CID 122032962) is 3-[[2-[5-(methoxymethyl)furan-2-yl]pyrrolidin-1-yl]methyl]benzoic acid.
What is the SMILES notation for 3-[[2-[5-(methoxymethyl)furan-2-yl]pyrrolidin-1-yl]methyl]benzoic acid?
The canonical SMILES for 3-[[2-[5-(methoxymethyl)furan-2-yl]pyrrolidin-1-yl]methyl]benzoic acid is COCc1ccc(C2CCCN2Cc2cccc(C(=O)O)c2)o1.
What is the InChIKey of 3-[[2-[5-(methoxymethyl)furan-2-yl]pyrrolidin-1-yl]methyl]benzoic acid?
The InChIKey is MZTCUIZGRLIRHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO4/c1-22-12-15-7-8-17(23-15)16-6-3-9-19(16)11-13-4-2-5-14(10-13)18(20)21/h2,4-5,7-8,10,16H,3,6,9,11-12H2,1H3,(H,20,21).
What are the key properties of 3-[[2-[5-(methoxymethyl)furan-2-yl]pyrrolidin-1-yl]methyl]benzoic acid?
3-[[2-[5-(methoxymethyl)furan-2-yl]pyrrolidin-1-yl]methyl]benzoic acid has a molecular weight of 315.37 g/mol, XLogP of 3.46, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[5-(methoxymethyl)furan-2-yl]pyrrolidin-1-yl]methyl]benzoic acid is sourced from PubChem (CID 122032962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).