1-[2-(4-chloro-3-fluorophenoxy)ethylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid

C15H18ClFN2O4 — CID 122016453

IUPAC1-[2-(4-chloro-3-fluorophenoxy)ethylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid
SMILESCC1(C(=O)O)CCN(C(=O)NCCOc2ccc(Cl)c(F)c2)C1
InChIInChI=1S/C15H18ClFN2O4/c1-15(13(20)21)4-6-19(9-15)14(22)18-5-7-23-10-2-3-11(16)12(17)8-10/h2-3,8H,4-7,9H2,1H3,(H,18,22)(H,20,21)
InChIKeyNHPQEHXMWQQHRH-UHFFFAOYSA-N
MW344.77 g/mol
LogP2.36
Rot. Bonds5

About 1-[2-(4-chloro-3-fluorophenoxy)ethylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid

1-[2-(4-chloro-3-fluorophenoxy)ethylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid (PubChem CID 122016453) has the molecular formula C15H18ClFN2O4 and a molecular weight of 344.77 g/mol. Its IUPAC name is 1-[2-(4-chloro-3-fluorophenoxy)ethylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-(4-chloro-3-fluorophenoxy)ethylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid
PubChem CID122016453
Molecular FormulaC15H18ClFN2O4
Molecular Weight344.77 g/mol
Exact Mass344.09
IUPAC Name1-[2-(4-chloro-3-fluorophenoxy)ethylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid
SMILESCC1(C(=O)O)CCN(C(=O)NCCOc2ccc(Cl)c(F)c2)C1
InChIInChI=1S/C15H18ClFN2O4/c1-15(13(20)21)4-6-19(9-15)14(22)18-5-7-23-10-2-3-11(16)12(17)8-10/h2-3,8H,4-7,9H2,1H3,(H,18,22)(H,20,21)
InChIKeyNHPQEHXMWQQHRH-UHFFFAOYSA-N
XLogP2.36
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.77
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-methyl-1-[2-(4-methylsulfonylphenoxy)ethylcarbamoyl]pyrrolidine-3-carboxylic acid
CID 122001060
1-[3-(3,5-dimethoxyphenoxy)propylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122005796
1-[2-(4-chloro-3-fluorophenoxy)ethylcarbamoyl]piperidine-3-carboxylic acid
CID 122016449
1-[(4-chloro-2,5-difluorophenyl)methylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122012352
1-[(4-chloro-2-fluorophenyl)methylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122010820
3-methyl-1-[2-(trifluoromethoxy)ethylcarbamoyl]pyrrolidine-3-carboxylic acid
CID 122011451
1-(3-methoxypropylcarbamoyl)-3-methylpyrrolidine-3-carboxylic acid
CID 63149085
1-(2-carbamoyloxyethylcarbamoyl)-3-methylpyrrolidine-3-carboxylic acid
CID 83203614
1-[(4-chloro-3-fluorophenyl)carbamoyl]-4-methylpiperidine-4-carboxylic acid
CID 63124130
1-[2-(3-chloro-4-fluorophenoxy)ethylcarbamoyl]pyrrolidine-3-carboxylic acid
CID 122016057
(3S)-1-[3-(3,4-dimethylphenoxy)propanoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 124696669
1-[(2-chloro-5-fluorophenyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 107530206

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-chloro-3-fluorophenoxy)ethylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[2-(4-chloro-3-fluorophenoxy)ethylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid (CID 122016453) is 1-[2-(4-chloro-3-fluorophenoxy)ethylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[2-(4-chloro-3-fluorophenoxy)ethylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[2-(4-chloro-3-fluorophenoxy)ethylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid is CC1(C(=O)O)CCN(C(=O)NCCOc2ccc(Cl)c(F)c2)C1.
What is the InChIKey of 1-[2-(4-chloro-3-fluorophenoxy)ethylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid?
The InChIKey is NHPQEHXMWQQHRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClFN2O4/c1-15(13(20)21)4-6-19(9-15)14(22)18-5-7-23-10-2-3-11(16)12(17)8-10/h2-3,8H,4-7,9H2,1H3,(H,18,22)(H,20,21).
What are the key properties of 1-[2-(4-chloro-3-fluorophenoxy)ethylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid?
1-[2-(4-chloro-3-fluorophenoxy)ethylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid has a molecular weight of 344.77 g/mol, XLogP of 2.36, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-chloro-3-fluorophenoxy)ethylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122016453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).