1-[2-(2-chloro-6-fluorophenyl)acetyl]-3-methylpyrrolidine-3-carboxylic acid

C14H15ClFNO3 — CID 63146692

IUPAC1-[2-(2-chloro-6-fluorophenyl)acetyl]-3-methylpyrrolidine-3-carboxylic acid
SMILESCC1(C(=O)O)CCN(C(=O)Cc2c(F)cccc2Cl)C1
InChIInChI=1S/C14H15ClFNO3/c1-14(13(19)20)5-6-17(8-14)12(18)7-9-10(15)3-2-4-11(9)16/h2-4H,5-8H2,1H3,(H,19,20)
InChIKeyABVNMNVAROTLLD-UHFFFAOYSA-N
MW299.73 g/mol
LogP2.34
Rot. Bonds3

About 1-[2-(2-chloro-6-fluorophenyl)acetyl]-3-methylpyrrolidine-3-carboxylic acid

1-[2-(2-chloro-6-fluorophenyl)acetyl]-3-methylpyrrolidine-3-carboxylic acid (PubChem CID 63146692) has the molecular formula C14H15ClFNO3 and a molecular weight of 299.73 g/mol. Its IUPAC name is 1-[2-(2-chloro-6-fluorophenyl)acetyl]-3-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-(2-chloro-6-fluorophenyl)acetyl]-3-methylpyrrolidine-3-carboxylic acid
PubChem CID63146692
Molecular FormulaC14H15ClFNO3
Molecular Weight299.73 g/mol
Exact Mass299.07
IUPAC Name1-[2-(2-chloro-6-fluorophenyl)acetyl]-3-methylpyrrolidine-3-carboxylic acid
SMILESCC1(C(=O)O)CCN(C(=O)Cc2c(F)cccc2Cl)C1
InChIInChI=1S/C14H15ClFNO3/c1-14(13(19)20)5-6-17(8-14)12(18)7-9-10(15)3-2-4-11(9)16/h2-4H,5-8H2,1H3,(H,19,20)
InChIKeyABVNMNVAROTLLD-UHFFFAOYSA-N
XLogP2.34
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.73
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-chloro-6-fluorophenyl)acetyl]-3-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[2-(2-chloro-6-fluorophenyl)acetyl]-3-methylpyrrolidine-3-carboxylic acid (CID 63146692) is 1-[2-(2-chloro-6-fluorophenyl)acetyl]-3-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[2-(2-chloro-6-fluorophenyl)acetyl]-3-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[2-(2-chloro-6-fluorophenyl)acetyl]-3-methylpyrrolidine-3-carboxylic acid is CC1(C(=O)O)CCN(C(=O)Cc2c(F)cccc2Cl)C1.
What is the InChIKey of 1-[2-(2-chloro-6-fluorophenyl)acetyl]-3-methylpyrrolidine-3-carboxylic acid?
The InChIKey is ABVNMNVAROTLLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClFNO3/c1-14(13(19)20)5-6-17(8-14)12(18)7-9-10(15)3-2-4-11(9)16/h2-4H,5-8H2,1H3,(H,19,20).
What are the key properties of 1-[2-(2-chloro-6-fluorophenyl)acetyl]-3-methylpyrrolidine-3-carboxylic acid?
1-[2-(2-chloro-6-fluorophenyl)acetyl]-3-methylpyrrolidine-3-carboxylic acid has a molecular weight of 299.73 g/mol, XLogP of 2.34, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-chloro-6-fluorophenyl)acetyl]-3-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 63146692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).