1-[[5-(2-methoxycarbonylphenyl)furan-2-yl]methyl]pyrrolidine-3-carboxylic acid

C18H19NO5 — CID 122036361

IUPAC1-[[5-(2-methoxycarbonylphenyl)furan-2-yl]methyl]pyrrolidine-3-carboxylic acid
SMILESCOC(=O)c1ccccc1-c1ccc(CN2CCC(C(=O)O)C2)o1
InChIInChI=1S/C18H19NO5/c1-23-18(22)15-5-3-2-4-14(15)16-7-6-13(24-16)11-19-9-8-12(10-19)17(20)21/h2-7,12H,8-11H2,1H3,(H,20,21)
InChIKeyISXMDMWDDVTIMG-UHFFFAOYSA-N
MW329.35 g/mol
LogP2.64
Rot. Bonds5

About 1-[[5-(2-methoxycarbonylphenyl)furan-2-yl]methyl]pyrrolidine-3-carboxylic acid

1-[[5-(2-methoxycarbonylphenyl)furan-2-yl]methyl]pyrrolidine-3-carboxylic acid (PubChem CID 122036361) has the molecular formula C18H19NO5 and a molecular weight of 329.35 g/mol. Its IUPAC name is 1-[[5-(2-methoxycarbonylphenyl)furan-2-yl]methyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[5-(2-methoxycarbonylphenyl)furan-2-yl]methyl]pyrrolidine-3-carboxylic acid
PubChem CID122036361
Molecular FormulaC18H19NO5
Molecular Weight329.35 g/mol
Exact Mass329.13
IUPAC Name1-[[5-(2-methoxycarbonylphenyl)furan-2-yl]methyl]pyrrolidine-3-carboxylic acid
SMILESCOC(=O)c1ccccc1-c1ccc(CN2CCC(C(=O)O)C2)o1
InChIInChI=1S/C18H19NO5/c1-23-18(22)15-5-3-2-4-14(15)16-7-6-13(24-16)11-19-9-8-12(10-19)17(20)21/h2-7,12H,8-11H2,1H3,(H,20,21)
InChIKeyISXMDMWDDVTIMG-UHFFFAOYSA-N
XLogP2.64
TPSA79.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.35
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[[5-(4-methoxycarbonylphenyl)furan-2-yl]methyl]piperidine-4-carboxylic acid
CID 122035756
1-[[5-(4-bromophenyl)furan-2-yl]methyl]pyrrolidine-3-carboxylic acid
CID 63032039
1-[[5-(3,4-dichlorophenyl)furan-2-yl]methyl]pyrrolidine-3-carboxylic acid
CID 122036293
2-[5-[[(3S)-3-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]methyl]furan-2-yl]benzoic acid
CID 124952501
2-[5-[[(3S)-3-(3-methylpyrazin-2-yl)piperidin-1-yl]methyl]furan-2-yl]benzoic acid
CID 125016959
1-[(5-nitrofuran-2-yl)methyl]pyrrolidine-3-carboxylic acid
CID 63031711
2-[5-[[(3R)-3-(methoxymethyl)pyrrolidin-1-yl]methyl]furan-2-yl]benzonitrile
CID 99953712
2-[5-[[3-(4-methylpyrimidin-2-yl)piperidin-1-yl]methyl]furan-2-yl]benzoic acid
CID 110097051
(2S)-2-[[5-(2-methoxycarbonylphenyl)furan-2-yl]methylamino]hexanoic acid
CID 122044740
methyl 2-(5-acetylfuran-2-yl)benzoate
CID 16649203
ethyl 1-[[5-(2-nitrophenyl)furan-2-yl]methyl]piperidine-4-carboxylate
CID 2845409
methyl 5-[(4-amino-3-methylpiperidin-1-yl)methyl]furan-2-carboxylate
CID 79868617

Frequently Asked Questions

What is the IUPAC name of 1-[[5-(2-methoxycarbonylphenyl)furan-2-yl]methyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[[5-(2-methoxycarbonylphenyl)furan-2-yl]methyl]pyrrolidine-3-carboxylic acid (CID 122036361) is 1-[[5-(2-methoxycarbonylphenyl)furan-2-yl]methyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[[5-(2-methoxycarbonylphenyl)furan-2-yl]methyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[[5-(2-methoxycarbonylphenyl)furan-2-yl]methyl]pyrrolidine-3-carboxylic acid is COC(=O)c1ccccc1-c1ccc(CN2CCC(C(=O)O)C2)o1.
What is the InChIKey of 1-[[5-(2-methoxycarbonylphenyl)furan-2-yl]methyl]pyrrolidine-3-carboxylic acid?
The InChIKey is ISXMDMWDDVTIMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO5/c1-23-18(22)15-5-3-2-4-14(15)16-7-6-13(24-16)11-19-9-8-12(10-19)17(20)21/h2-7,12H,8-11H2,1H3,(H,20,21).
What are the key properties of 1-[[5-(2-methoxycarbonylphenyl)furan-2-yl]methyl]pyrrolidine-3-carboxylic acid?
1-[[5-(2-methoxycarbonylphenyl)furan-2-yl]methyl]pyrrolidine-3-carboxylic acid has a molecular weight of 329.35 g/mol, XLogP of 2.64, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-(2-methoxycarbonylphenyl)furan-2-yl]methyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122036361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).