1-[(2,4-dimethylphenyl)-(furan-2-yl)methyl]pyrrolidine-2-carboxylic acid

C18H21NO3 — CID 3876108

IUPAC1-[(2,4-dimethylphenyl)-(furan-2-yl)methyl]pyrrolidine-2-carboxylic acid
SMILESCc1ccc(C(c2ccco2)N2CCCC2C(=O)O)c(C)c1
InChIInChI=1S/C18H21NO3/c1-12-7-8-14(13(2)11-12)17(16-6-4-10-22-16)19-9-3-5-15(19)18(20)21/h4,6-8,10-11,15,17H,3,5,9H2,1-2H3,(H,20,21)
InChIKeyMSCATHWYTGVPBK-UHFFFAOYSA-N
MW299.37 g/mol
LogP3.53
Rot. Bonds4

About 1-[(2,4-dimethylphenyl)-(furan-2-yl)methyl]pyrrolidine-2-carboxylic acid

1-[(2,4-dimethylphenyl)-(furan-2-yl)methyl]pyrrolidine-2-carboxylic acid (PubChem CID 3876108) has the molecular formula C18H21NO3 and a molecular weight of 299.37 g/mol. Its IUPAC name is 1-[(2,4-dimethylphenyl)-(furan-2-yl)methyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[(2,4-dimethylphenyl)-(furan-2-yl)methyl]pyrrolidine-2-carboxylic acid
PubChem CID3876108
Molecular FormulaC18H21NO3
Molecular Weight299.37 g/mol
Exact Mass299.15
IUPAC Name1-[(2,4-dimethylphenyl)-(furan-2-yl)methyl]pyrrolidine-2-carboxylic acid
SMILESCc1ccc(C(c2ccco2)N2CCCC2C(=O)O)c(C)c1
InChIInChI=1S/C18H21NO3/c1-12-7-8-14(13(2)11-12)17(16-6-4-10-22-16)19-9-3-5-15(19)18(20)21/h4,6-8,10-11,15,17H,3,5,9H2,1-2H3,(H,20,21)
InChIKeyMSCATHWYTGVPBK-UHFFFAOYSA-N
XLogP3.53
TPSA53.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(2,4-dimethylphenyl)-(furan-2-yl)methyl]piperidine-4-carboxylic acid
CID 5036000
1-[furan-2-yl-[2-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylic acid
CID 5178360
1-[(3,4-dichlorophenyl)-(2,4-dimethylphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 3908923
1-[furan-2-yl-[2-(trifluoromethyl)phenyl]methyl]piperidine-2-carboxylic acid
CID 4281079
(2S)-1-[1-(furan-2-yl)ethyl]pyrrolidine-2-carboxylic acid
CID 110838455
1-[1-(2,4-dimethylphenyl)propyl]pyrrolidine-2-carboxylic acid
CID 3658896
1-[(2,6-dimethoxyphenyl)-(2,4-dimethylphenyl)methyl]piperidine-2-carboxylic acid
CID 4311500
1-[(5-ethylthiophen-2-yl)-(furan-2-yl)methyl]pyrrolidine-2-carboxylic acid
CID 4297332
1-[(2,3-dimethoxyphenyl)-(furan-2-yl)methyl]piperidine-2-carboxylic acid
CID 5041617
1-[(3-fluoro-4-methoxyphenyl)-(furan-2-yl)methyl]pyrrolidine-2-carboxylic acid
CID 4298057
1-[1-(2,5-dimethylphenyl)ethyl]pyrrolidine-2-carboxylic acid
CID 4203254
1-[furan-2-yl-(4-methoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 4203108

Frequently Asked Questions

What is the IUPAC name of 1-[(2,4-dimethylphenyl)-(furan-2-yl)methyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[(2,4-dimethylphenyl)-(furan-2-yl)methyl]pyrrolidine-2-carboxylic acid (CID 3876108) is 1-[(2,4-dimethylphenyl)-(furan-2-yl)methyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[(2,4-dimethylphenyl)-(furan-2-yl)methyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[(2,4-dimethylphenyl)-(furan-2-yl)methyl]pyrrolidine-2-carboxylic acid is Cc1ccc(C(c2ccco2)N2CCCC2C(=O)O)c(C)c1.
What is the InChIKey of 1-[(2,4-dimethylphenyl)-(furan-2-yl)methyl]pyrrolidine-2-carboxylic acid?
The InChIKey is MSCATHWYTGVPBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO3/c1-12-7-8-14(13(2)11-12)17(16-6-4-10-22-16)19-9-3-5-15(19)18(20)21/h4,6-8,10-11,15,17H,3,5,9H2,1-2H3,(H,20,21).
What are the key properties of 1-[(2,4-dimethylphenyl)-(furan-2-yl)methyl]pyrrolidine-2-carboxylic acid?
1-[(2,4-dimethylphenyl)-(furan-2-yl)methyl]pyrrolidine-2-carboxylic acid has a molecular weight of 299.37 g/mol, XLogP of 3.53, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,4-dimethylphenyl)-(furan-2-yl)methyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 3876108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).