1-[(3-fluoro-4-methoxyphenyl)-(furan-2-yl)methyl]pyrrolidine-2-carboxylic acid

C17H18FNO4 — CID 4298057

IUPAC1-[(3-fluoro-4-methoxyphenyl)-(furan-2-yl)methyl]pyrrolidine-2-carboxylic acid
SMILESCOc1ccc(C(c2ccco2)N2CCCC2C(=O)O)cc1F
InChIInChI=1S/C17H18FNO4/c1-22-14-7-6-11(10-12(14)18)16(15-5-3-9-23-15)19-8-2-4-13(19)17(20)21/h3,5-7,9-10,13,16H,2,4,8H2,1H3,(H,20,21)
InChIKeyLTQXYTHYTRATTA-UHFFFAOYSA-N
MW319.33 g/mol
LogP3.07
Rot. Bonds5

About 1-[(3-fluoro-4-methoxyphenyl)-(furan-2-yl)methyl]pyrrolidine-2-carboxylic acid

1-[(3-fluoro-4-methoxyphenyl)-(furan-2-yl)methyl]pyrrolidine-2-carboxylic acid (PubChem CID 4298057) has the molecular formula C17H18FNO4 and a molecular weight of 319.33 g/mol. Its IUPAC name is 1-[(3-fluoro-4-methoxyphenyl)-(furan-2-yl)methyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[(3-fluoro-4-methoxyphenyl)-(furan-2-yl)methyl]pyrrolidine-2-carboxylic acid
PubChem CID4298057
Molecular FormulaC17H18FNO4
Molecular Weight319.33 g/mol
Exact Mass319.12
IUPAC Name1-[(3-fluoro-4-methoxyphenyl)-(furan-2-yl)methyl]pyrrolidine-2-carboxylic acid
SMILESCOc1ccc(C(c2ccco2)N2CCCC2C(=O)O)cc1F
InChIInChI=1S/C17H18FNO4/c1-22-14-7-6-11(10-12(14)18)16(15-5-3-9-23-15)19-8-2-4-13(19)17(20)21/h3,5-7,9-10,13,16H,2,4,8H2,1H3,(H,20,21)
InChIKeyLTQXYTHYTRATTA-UHFFFAOYSA-N
XLogP3.07
TPSA62.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.33
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(3-fluoro-4-methoxyphenyl)-(2-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 3926081
1-[(3-fluoro-4-methoxyphenyl)-phenylmethyl]piperidine-2-carboxylic acid
CID 4202858
1-[(2-bromophenyl)-(3-fluoro-4-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 4005342
(2S)-1-[1-(3-fluoro-4-methoxyphenyl)ethyl]pyrrolidine-2-carboxylic acid
CID 110838452
1-[furan-2-yl-(4-methoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 4203108
1-[(5-chlorothiophen-2-yl)-(3-fluoro-4-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 3880859
1-[(2,4-dimethoxyphenyl)-(3-fluoro-4-methoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 3928362
1-[(2,4-difluorophenyl)-(3,4-dimethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 4260920
1-[(2,3-dimethoxyphenyl)-(furan-2-yl)methyl]piperidine-2-carboxylic acid
CID 5041617
1-[(3-ethoxy-4-methoxyphenyl)-(4-fluorophenyl)methyl]pyrrolidine-2-carboxylic acid
CID 4653213
1-[(4-ethoxy-3-methoxyphenyl)-(3-fluorophenyl)methyl]pyrrolidine-2-carboxylic acid
CID 4213777
(2S)-1-[1-(furan-2-yl)ethyl]pyrrolidine-2-carboxylic acid
CID 110838455

Frequently Asked Questions

What is the IUPAC name of 1-[(3-fluoro-4-methoxyphenyl)-(furan-2-yl)methyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[(3-fluoro-4-methoxyphenyl)-(furan-2-yl)methyl]pyrrolidine-2-carboxylic acid (CID 4298057) is 1-[(3-fluoro-4-methoxyphenyl)-(furan-2-yl)methyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[(3-fluoro-4-methoxyphenyl)-(furan-2-yl)methyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[(3-fluoro-4-methoxyphenyl)-(furan-2-yl)methyl]pyrrolidine-2-carboxylic acid is COc1ccc(C(c2ccco2)N2CCCC2C(=O)O)cc1F.
What is the InChIKey of 1-[(3-fluoro-4-methoxyphenyl)-(furan-2-yl)methyl]pyrrolidine-2-carboxylic acid?
The InChIKey is LTQXYTHYTRATTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FNO4/c1-22-14-7-6-11(10-12(14)18)16(15-5-3-9-23-15)19-8-2-4-13(19)17(20)21/h3,5-7,9-10,13,16H,2,4,8H2,1H3,(H,20,21).
What are the key properties of 1-[(3-fluoro-4-methoxyphenyl)-(furan-2-yl)methyl]pyrrolidine-2-carboxylic acid?
1-[(3-fluoro-4-methoxyphenyl)-(furan-2-yl)methyl]pyrrolidine-2-carboxylic acid has a molecular weight of 319.33 g/mol, XLogP of 3.07, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-fluoro-4-methoxyphenyl)-(furan-2-yl)methyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 4298057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).