1-[[3-[(3-chloro-4-fluorophenyl)carbamoyl]-2-methyl-5,6-dihydro-4H-cyclopenta[c]pyrrol-6-yl]carbamoyloxymethyl]-3,3-difluorocyclobutane-1-carboxylic acid

C22H21ClF3N3O5 — CID 146309409

About 1-[[3-[(3-chloro-4-fluorophenyl)carbamoyl]-2-methyl-5,6-dihydro-4H-cyclopenta[c]pyrrol-6-yl]carbamoyloxymethyl]-3,3-difluorocyclobutane-1-carboxylic acid

1-[[3-[(3-chloro-4-fluorophenyl)carbamoyl]-2-methyl-5,6-dihydro-4H-cyclopenta[c]pyrrol-6-yl]carbamoyloxymethyl]-3,3-difluorocyclobutane-1-carboxylic acid (PubChem CID 146309409) has the molecular formula C22H21ClF3N3O5 and a molecular weight of 499.87 g/mol. Its IUPAC name is 1-[[3-[(3-chloro-4-fluorophenyl)carbamoyl]-2-methyl-5,6-dihydro-4H-cyclopenta[c]pyrrol-6-yl]carbamoyloxymethyl]-3,3-difluorocyclobutane-1-carboxylic acid.

Molecular Properties

• Compound Name: 1-[[3-[(3-chloro-4-fluorophenyl)carbamoyl]-2-methyl-5,6-dihydro-4H-cyclopenta[c]pyrrol-6-yl]carbamoyloxymethyl]-3,3-difluorocyclobutane-1-carboxylic acid
• PubChem CID: 146309409
• Molecular Formula: C22H21ClF3N3O5
• Molecular Weight: 499.87 g/mol
• Exact Mass: 499.11
• IUPAC Name: 1-[[3-[(3-chloro-4-fluorophenyl)carbamoyl]-2-methyl-5,6-dihydro-4H-cyclopenta[c]pyrrol-6-yl]carbamoyloxymethyl]-3,3-difluorocyclobutane-1-carboxylic acid
• SMILES: Cn1cc2c(c1C(=O)Nc1ccc(F)c(Cl)c1)CCC2NC(=O)OCC1(C(=O)O)CC(F)(F)C1
• InChI: InChI=1S/C22H21ClF3N3O5/c1-29-7-13-12(17(29)18(30)27-11-2-4-15(24)14(23)6-11)3-5-16(13)28-20(33)34-10-21(19(31)32)8-22(25,26)9-21/h2,4,6-7,16H,3,5,8-10H2,1H3,(H,27,30)(H,28,33)(H,31,32)
• InChIKey: HHIAIUUYWNGBMR-UHFFFAOYSA-N
• XLogP: 4.28
• TPSA: 109.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	499.87
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[[3-[(3-chloro-4-fluorophenyl)carbamoyl]-2-methyl-5,6-dihydro-4H-cyclopenta[c]pyrrol-6-yl]carbamoyloxymethyl]-3,3-difluorocyclobutane-1-carboxylic acid?

The IUPAC name of 1-[[3-[(3-chloro-4-fluorophenyl)carbamoyl]-2-methyl-5,6-dihydro-4H-cyclopenta[c]pyrrol-6-yl]carbamoyloxymethyl]-3,3-difluorocyclobutane-1-carboxylic acid (CID 146309409) is 1-[[3-[(3-chloro-4-fluorophenyl)carbamoyl]-2-methyl-5,6-dihydro-4H-cyclopenta[c]pyrrol-6-yl]carbamoyloxymethyl]-3,3-difluorocyclobutane-1-carboxylic acid.

What is the SMILES notation for 1-[[3-[(3-chloro-4-fluorophenyl)carbamoyl]-2-methyl-5,6-dihydro-4H-cyclopenta[c]pyrrol-6-yl]carbamoyloxymethyl]-3,3-difluorocyclobutane-1-carboxylic acid?

The canonical SMILES for 1-[[3-[(3-chloro-4-fluorophenyl)carbamoyl]-2-methyl-5,6-dihydro-4H-cyclopenta[c]pyrrol-6-yl]carbamoyloxymethyl]-3,3-difluorocyclobutane-1-carboxylic acid is Cn1cc2c(c1C(=O)Nc1ccc(F)c(Cl)c1)CCC2NC(=O)OCC1(C(=O)O)CC(F)(F)C1.

What is the InChIKey of 1-[[3-[(3-chloro-4-fluorophenyl)carbamoyl]-2-methyl-5,6-dihydro-4H-cyclopenta[c]pyrrol-6-yl]carbamoyloxymethyl]-3,3-difluorocyclobutane-1-carboxylic acid?

The InChIKey is HHIAIUUYWNGBMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClF3N3O5/c1-29-7-13-12(17(29)18(30)27-11-2-4-15(24)14(23)6-11)3-5-16(13)28-20(33)34-10-21(19(31)32)8-22(25,26)9-21/h2,4,6-7,16H,3,5,8-10H2,1H3,(H,27,30)(H,28,33)(H,31,32).

What are the key properties of 1-[[3-[(3-chloro-4-fluorophenyl)carbamoyl]-2-methyl-5,6-dihydro-4H-cyclopenta[c]pyrrol-6-yl]carbamoyloxymethyl]-3,3-difluorocyclobutane-1-carboxylic acid?

1-[[3-[(3-chloro-4-fluorophenyl)carbamoyl]-2-methyl-5,6-dihydro-4H-cyclopenta[c]pyrrol-6-yl]carbamoyloxymethyl]-3,3-difluorocyclobutane-1-carboxylic acid has a molecular weight of 499.87 g/mol, XLogP of 4.28, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[3-[(3-chloro-4-fluorophenyl)carbamoyl]-2-methyl-5,6-dihydro-4H-cyclopenta[c]pyrrol-6-yl]carbamoyloxymethyl]-3,3-difluorocyclobutane-1-carboxylic acid is sourced from PubChem (CID 146309409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).