4-(carboxymethoxy)-1-(3-chloro-4-fluorobenzoyl)pyrrolidine-2-carboxylic acid

C14H13ClFNO6 — CID 3803012

IUPAC4-(carboxymethoxy)-1-(3-chloro-4-fluorobenzoyl)pyrrolidine-2-carboxylic acid
SMILESO=C(O)COC1CC(C(=O)O)N(C(=O)c2ccc(F)c(Cl)c2)C1
InChIInChI=1S/C14H13ClFNO6/c15-9-3-7(1-2-10(9)16)13(20)17-5-8(23-6-12(18)19)4-11(17)14(21)22/h1-3,8,11H,4-6H2,(H,18,19)(H,21,22)
InChIKeyXXQOFBHCUSBWIQ-UHFFFAOYSA-N
MW345.71 g/mol
LogP1.25
Rot. Bonds5

About 4-(carboxymethoxy)-1-(3-chloro-4-fluorobenzoyl)pyrrolidine-2-carboxylic acid

4-(carboxymethoxy)-1-(3-chloro-4-fluorobenzoyl)pyrrolidine-2-carboxylic acid (PubChem CID 3803012) has the molecular formula C14H13ClFNO6 and a molecular weight of 345.71 g/mol. Its IUPAC name is 4-(carboxymethoxy)-1-(3-chloro-4-fluorobenzoyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name4-(carboxymethoxy)-1-(3-chloro-4-fluorobenzoyl)pyrrolidine-2-carboxylic acid
PubChem CID3803012
Molecular FormulaC14H13ClFNO6
Molecular Weight345.71 g/mol
Exact Mass345.04
IUPAC Name4-(carboxymethoxy)-1-(3-chloro-4-fluorobenzoyl)pyrrolidine-2-carboxylic acid
SMILESO=C(O)COC1CC(C(=O)O)N(C(=O)c2ccc(F)c(Cl)c2)C1
InChIInChI=1S/C14H13ClFNO6/c15-9-3-7(1-2-10(9)16)13(20)17-5-8(23-6-12(18)19)4-11(17)14(21)22/h1-3,8,11H,4-6H2,(H,18,19)(H,21,22)
InChIKeyXXQOFBHCUSBWIQ-UHFFFAOYSA-N
XLogP1.25
TPSA104.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.71
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(carboxymethoxy)-1-(3-chloro-4-fluorobenzoyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of 4-(carboxymethoxy)-1-(3-chloro-4-fluorobenzoyl)pyrrolidine-2-carboxylic acid (CID 3803012) is 4-(carboxymethoxy)-1-(3-chloro-4-fluorobenzoyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 4-(carboxymethoxy)-1-(3-chloro-4-fluorobenzoyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for 4-(carboxymethoxy)-1-(3-chloro-4-fluorobenzoyl)pyrrolidine-2-carboxylic acid is O=C(O)COC1CC(C(=O)O)N(C(=O)c2ccc(F)c(Cl)c2)C1.
What is the InChIKey of 4-(carboxymethoxy)-1-(3-chloro-4-fluorobenzoyl)pyrrolidine-2-carboxylic acid?
The InChIKey is XXQOFBHCUSBWIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClFNO6/c15-9-3-7(1-2-10(9)16)13(20)17-5-8(23-6-12(18)19)4-11(17)14(21)22/h1-3,8,11H,4-6H2,(H,18,19)(H,21,22).
What are the key properties of 4-(carboxymethoxy)-1-(3-chloro-4-fluorobenzoyl)pyrrolidine-2-carboxylic acid?
4-(carboxymethoxy)-1-(3-chloro-4-fluorobenzoyl)pyrrolidine-2-carboxylic acid has a molecular weight of 345.71 g/mol, XLogP of 1.25, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(carboxymethoxy)-1-(3-chloro-4-fluorobenzoyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 3803012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).