1-[1-(2-fluoro-4,5-dimethoxyphenyl)ethylcarbamoyl]pyrrolidine-3-carboxylic acid

C16H21FN2O5 — CID 122002189

IUPAC1-[1-(2-fluoro-4,5-dimethoxyphenyl)ethylcarbamoyl]pyrrolidine-3-carboxylic acid
SMILESCOc1cc(F)c(C(C)NC(=O)N2CCC(C(=O)O)C2)cc1OC
InChIInChI=1S/C16H21FN2O5/c1-9(11-6-13(23-2)14(24-3)7-12(11)17)18-16(22)19-5-4-10(8-19)15(20)21/h6-7,9-10H,4-5,8H2,1-3H3,(H,18,22)(H,20,21)
InChIKeySVEDKPHQGIDUDO-UHFFFAOYSA-N
MW340.35 g/mol
LogP2.02
Rot. Bonds5

About 1-[1-(2-fluoro-4,5-dimethoxyphenyl)ethylcarbamoyl]pyrrolidine-3-carboxylic acid

1-[1-(2-fluoro-4,5-dimethoxyphenyl)ethylcarbamoyl]pyrrolidine-3-carboxylic acid (PubChem CID 122002189) has the molecular formula C16H21FN2O5 and a molecular weight of 340.35 g/mol. Its IUPAC name is 1-[1-(2-fluoro-4,5-dimethoxyphenyl)ethylcarbamoyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[1-(2-fluoro-4,5-dimethoxyphenyl)ethylcarbamoyl]pyrrolidine-3-carboxylic acid
PubChem CID122002189
Molecular FormulaC16H21FN2O5
Molecular Weight340.35 g/mol
Exact Mass340.14
IUPAC Name1-[1-(2-fluoro-4,5-dimethoxyphenyl)ethylcarbamoyl]pyrrolidine-3-carboxylic acid
SMILESCOc1cc(F)c(C(C)NC(=O)N2CCC(C(=O)O)C2)cc1OC
InChIInChI=1S/C16H21FN2O5/c1-9(11-6-13(23-2)14(24-3)7-12(11)17)18-16(22)19-5-4-10(8-19)15(20)21/h6-7,9-10H,4-5,8H2,1-3H3,(H,18,22)(H,20,21)
InChIKeySVEDKPHQGIDUDO-UHFFFAOYSA-N
XLogP2.02
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.35
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(2,5-difluoro-4-methoxyphenyl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 122086649
1-[1-(2-chloro-4-fluorophenyl)ethylcarbamoyl]pyrrolidine-3-carboxylic acid
CID 122002832
1-[[(1R)-1-(2,5-dichlorophenyl)ethyl]carbamoyl]pyrrolidine-3-carboxylic acid
CID 122010844
1-[1-(4-methoxyphenyl)ethylcarbamoyl]pyrrolidine-3-carboxylic acid
CID 66196818
1-[[(1R)-1-(3-fluoro-4-methylphenyl)ethyl]carbamoyl]pyrrolidine-3-carboxylic acid
CID 122015948
N-[(1S)-1-(2-fluoro-4,5-dimethoxyphenyl)ethyl]-1-prop-2-ynylpiperidine-4-carboxamide
CID 95967411
1-[[(1R)-1-(2-methylsulfanylphenyl)ethyl]carbamoyl]pyrrolidine-3-carboxylic acid
CID 122013375
1-[[(1S)-1-(2-chlorophenyl)ethyl]carbamoyl]pyrrolidine-3-carboxylic acid
CID 122015572
2-[[(1S)-1-(2-fluoro-4,5-dimethoxyphenyl)ethyl]amino]-1-[(3R)-3-methylpiperidin-1-yl]ethanone
CID 97334210
1-[[1-(4-chloro-2-fluorophenyl)-2-methylpropyl]carbamoyl]pyrrolidine-3-carboxylic acid
CID 122009563
N-[1-(2-fluoro-4,5-dimethoxyphenyl)ethyl]pyrrolidine-3-carboxamide;hydrochloride
CID 119785388
1-[(3,5-dimethoxy-4-propan-2-ylphenyl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 122089140

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-fluoro-4,5-dimethoxyphenyl)ethylcarbamoyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[1-(2-fluoro-4,5-dimethoxyphenyl)ethylcarbamoyl]pyrrolidine-3-carboxylic acid (CID 122002189) is 1-[1-(2-fluoro-4,5-dimethoxyphenyl)ethylcarbamoyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[1-(2-fluoro-4,5-dimethoxyphenyl)ethylcarbamoyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[1-(2-fluoro-4,5-dimethoxyphenyl)ethylcarbamoyl]pyrrolidine-3-carboxylic acid is COc1cc(F)c(C(C)NC(=O)N2CCC(C(=O)O)C2)cc1OC.
What is the InChIKey of 1-[1-(2-fluoro-4,5-dimethoxyphenyl)ethylcarbamoyl]pyrrolidine-3-carboxylic acid?
The InChIKey is SVEDKPHQGIDUDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21FN2O5/c1-9(11-6-13(23-2)14(24-3)7-12(11)17)18-16(22)19-5-4-10(8-19)15(20)21/h6-7,9-10H,4-5,8H2,1-3H3,(H,18,22)(H,20,21).
What are the key properties of 1-[1-(2-fluoro-4,5-dimethoxyphenyl)ethylcarbamoyl]pyrrolidine-3-carboxylic acid?
1-[1-(2-fluoro-4,5-dimethoxyphenyl)ethylcarbamoyl]pyrrolidine-3-carboxylic acid has a molecular weight of 340.35 g/mol, XLogP of 2.02, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-fluoro-4,5-dimethoxyphenyl)ethylcarbamoyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122002189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).