2-[(3,4-dichlorophenyl)-hydroxymethyl]-2-(3,3-difluoroprop-2-enyl)pyrrolidine-1-carboxylic acid

C15H15Cl2F2NO3 — CID 67123045

IUPAC2-[(3,4-dichlorophenyl)-hydroxymethyl]-2-(3,3-difluoroprop-2-enyl)pyrrolidine-1-carboxylic acid
SMILESO=C(O)N1CCCC1(CC=C(F)F)C(O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C15H15Cl2F2NO3/c16-10-3-2-9(8-11(10)17)13(21)15(6-4-12(18)19)5-1-7-20(15)14(22)23/h2-4,8,13,21H,1,5-7H2,(H,22,23)
InChIKeyGMKJOVUOKXOIJI-UHFFFAOYSA-N
MW366.19 g/mol
LogP4.71
Rot. Bonds4

About 2-[(3,4-dichlorophenyl)-hydroxymethyl]-2-(3,3-difluoroprop-2-enyl)pyrrolidine-1-carboxylic acid

2-[(3,4-dichlorophenyl)-hydroxymethyl]-2-(3,3-difluoroprop-2-enyl)pyrrolidine-1-carboxylic acid (PubChem CID 67123045) has the molecular formula C15H15Cl2F2NO3 and a molecular weight of 366.19 g/mol. Its IUPAC name is 2-[(3,4-dichlorophenyl)-hydroxymethyl]-2-(3,3-difluoroprop-2-enyl)pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name2-[(3,4-dichlorophenyl)-hydroxymethyl]-2-(3,3-difluoroprop-2-enyl)pyrrolidine-1-carboxylic acid
PubChem CID67123045
Molecular FormulaC15H15Cl2F2NO3
Molecular Weight366.19 g/mol
Exact Mass365.04
IUPAC Name2-[(3,4-dichlorophenyl)-hydroxymethyl]-2-(3,3-difluoroprop-2-enyl)pyrrolidine-1-carboxylic acid
SMILESO=C(O)N1CCCC1(CC=C(F)F)C(O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C15H15Cl2F2NO3/c16-10-3-2-9(8-11(10)17)13(21)15(6-4-12(18)19)5-1-7-20(15)14(22)23/h2-4,8,13,21H,1,5-7H2,(H,22,23)
InChIKeyGMKJOVUOKXOIJI-UHFFFAOYSA-N
XLogP4.71
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.19
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dichlorophenyl)-hydroxymethyl]-2-(3,3-difluoroprop-2-enyl)pyrrolidine-1-carboxylic acid?
The IUPAC name of 2-[(3,4-dichlorophenyl)-hydroxymethyl]-2-(3,3-difluoroprop-2-enyl)pyrrolidine-1-carboxylic acid (CID 67123045) is 2-[(3,4-dichlorophenyl)-hydroxymethyl]-2-(3,3-difluoroprop-2-enyl)pyrrolidine-1-carboxylic acid.
What is the SMILES notation for 2-[(3,4-dichlorophenyl)-hydroxymethyl]-2-(3,3-difluoroprop-2-enyl)pyrrolidine-1-carboxylic acid?
The canonical SMILES for 2-[(3,4-dichlorophenyl)-hydroxymethyl]-2-(3,3-difluoroprop-2-enyl)pyrrolidine-1-carboxylic acid is O=C(O)N1CCCC1(CC=C(F)F)C(O)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 2-[(3,4-dichlorophenyl)-hydroxymethyl]-2-(3,3-difluoroprop-2-enyl)pyrrolidine-1-carboxylic acid?
The InChIKey is GMKJOVUOKXOIJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15Cl2F2NO3/c16-10-3-2-9(8-11(10)17)13(21)15(6-4-12(18)19)5-1-7-20(15)14(22)23/h2-4,8,13,21H,1,5-7H2,(H,22,23).
What are the key properties of 2-[(3,4-dichlorophenyl)-hydroxymethyl]-2-(3,3-difluoroprop-2-enyl)pyrrolidine-1-carboxylic acid?
2-[(3,4-dichlorophenyl)-hydroxymethyl]-2-(3,3-difluoroprop-2-enyl)pyrrolidine-1-carboxylic acid has a molecular weight of 366.19 g/mol, XLogP of 4.71, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-dichlorophenyl)-hydroxymethyl]-2-(3,3-difluoroprop-2-enyl)pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 67123045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).