4-[[[2-[1-[(3,4-difluorophenyl)carbamoyl]-2-methyl-6,7-dihydro-5H-pyrrolizin-3-yl]-2-oxoacetyl]amino]methyl]cyclohexane-1-carboxylic acid

C25H27F2N3O5 — CID 163686924

About 4-[[[2-[1-[(3,4-difluorophenyl)carbamoyl]-2-methyl-6,7-dihydro-5H-pyrrolizin-3-yl]-2-oxoacetyl]amino]methyl]cyclohexane-1-carboxylic acid

4-[[[2-[1-[(3,4-difluorophenyl)carbamoyl]-2-methyl-6,7-dihydro-5H-pyrrolizin-3-yl]-2-oxoacetyl]amino]methyl]cyclohexane-1-carboxylic acid (PubChem CID 163686924) has the molecular formula C25H27F2N3O5 and a molecular weight of 487.50 g/mol. Its IUPAC name is 4-[[[2-[1-[(3,4-difluorophenyl)carbamoyl]-2-methyl-6,7-dihydro-5H-pyrrolizin-3-yl]-2-oxoacetyl]amino]methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[[[2-[1-[(3,4-difluorophenyl)carbamoyl]-2-methyl-6,7-dihydro-5H-pyrrolizin-3-yl]-2-oxoacetyl]amino]methyl]cyclohexane-1-carboxylic acid
• PubChem CID: 163686924
• Molecular Formula: C25H27F2N3O5
• Molecular Weight: 487.50 g/mol
• Exact Mass: 487.19
• IUPAC Name: 4-[[[2-[1-[(3,4-difluorophenyl)carbamoyl]-2-methyl-6,7-dihydro-5H-pyrrolizin-3-yl]-2-oxoacetyl]amino]methyl]cyclohexane-1-carboxylic acid
• SMILES: Cc1c(C(=O)Nc2ccc(F)c(F)c2)c2n(c1C(=O)C(=O)NCC1CCC(C(=O)O)CC1)CCC2
• InChI: InChI=1S/C25H27F2N3O5/c1-13-20(23(32)29-16-8-9-17(26)18(27)11-16)19-3-2-10-30(19)21(13)22(31)24(33)28-12-14-4-6-15(7-5-14)25(34)35/h8-9,11,14-15H,2-7,10,12H2,1H3,(H,28,33)(H,29,32)(H,34,35)
• InChIKey: JPQOUEKVTRQAHK-UHFFFAOYSA-N
• XLogP: 3.46
• TPSA: 117.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	487.50
LogP ≤ 5	3.46
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[[2-[1-[(3,4-difluorophenyl)carbamoyl]-2-methyl-6,7-dihydro-5H-pyrrolizin-3-yl]-2-oxoacetyl]amino]methyl]cyclohexane-1-carboxylic acid?

The IUPAC name of 4-[[[2-[1-[(3,4-difluorophenyl)carbamoyl]-2-methyl-6,7-dihydro-5H-pyrrolizin-3-yl]-2-oxoacetyl]amino]methyl]cyclohexane-1-carboxylic acid (CID 163686924) is 4-[[[2-[1-[(3,4-difluorophenyl)carbamoyl]-2-methyl-6,7-dihydro-5H-pyrrolizin-3-yl]-2-oxoacetyl]amino]methyl]cyclohexane-1-carboxylic acid.

What is the SMILES notation for 4-[[[2-[1-[(3,4-difluorophenyl)carbamoyl]-2-methyl-6,7-dihydro-5H-pyrrolizin-3-yl]-2-oxoacetyl]amino]methyl]cyclohexane-1-carboxylic acid?

The canonical SMILES for 4-[[[2-[1-[(3,4-difluorophenyl)carbamoyl]-2-methyl-6,7-dihydro-5H-pyrrolizin-3-yl]-2-oxoacetyl]amino]methyl]cyclohexane-1-carboxylic acid is Cc1c(C(=O)Nc2ccc(F)c(F)c2)c2n(c1C(=O)C(=O)NCC1CCC(C(=O)O)CC1)CCC2.

What is the InChIKey of 4-[[[2-[1-[(3,4-difluorophenyl)carbamoyl]-2-methyl-6,7-dihydro-5H-pyrrolizin-3-yl]-2-oxoacetyl]amino]methyl]cyclohexane-1-carboxylic acid?

The InChIKey is JPQOUEKVTRQAHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F2N3O5/c1-13-20(23(32)29-16-8-9-17(26)18(27)11-16)19-3-2-10-30(19)21(13)22(31)24(33)28-12-14-4-6-15(7-5-14)25(34)35/h8-9,11,14-15H,2-7,10,12H2,1H3,(H,28,33)(H,29,32)(H,34,35).

What are the key properties of 4-[[[2-[1-[(3,4-difluorophenyl)carbamoyl]-2-methyl-6,7-dihydro-5H-pyrrolizin-3-yl]-2-oxoacetyl]amino]methyl]cyclohexane-1-carboxylic acid?

4-[[[2-[1-[(3,4-difluorophenyl)carbamoyl]-2-methyl-6,7-dihydro-5H-pyrrolizin-3-yl]-2-oxoacetyl]amino]methyl]cyclohexane-1-carboxylic acid has a molecular weight of 487.50 g/mol, XLogP of 3.46, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[[2-[1-[(3,4-difluorophenyl)carbamoyl]-2-methyl-6,7-dihydro-5H-pyrrolizin-3-yl]-2-oxoacetyl]amino]methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 163686924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).