methyl 2-[4-[[2-[2-chloro-1-[(3,4-difluoro-5-methylphenyl)carbamoyl]-6,7-dihydro-5H-pyrrolizin-3-yl]-2-oxoacetyl]amino]-4-methylcyclohexyl]acetate

C27H30ClF2N3O5 — CID 164992004

About methyl 2-[4-[[2-[2-chloro-1-[(3,4-difluoro-5-methylphenyl)carbamoyl]-6,7-dihydro-5H-pyrrolizin-3-yl]-2-oxoacetyl]amino]-4-methylcyclohexyl]acetate

methyl 2-[4-[[2-[2-chloro-1-[(3,4-difluoro-5-methylphenyl)carbamoyl]-6,7-dihydro-5H-pyrrolizin-3-yl]-2-oxoacetyl]amino]-4-methylcyclohexyl]acetate (PubChem CID 164992004) has the molecular formula C27H30ClF2N3O5 and a molecular weight of 550.00 g/mol. Its IUPAC name is methyl 2-[4-[[2-[2-chloro-1-[(3,4-difluoro-5-methylphenyl)carbamoyl]-6,7-dihydro-5H-pyrrolizin-3-yl]-2-oxoacetyl]amino]-4-methylcyclohexyl]acetate.

Molecular Properties

• Compound Name: methyl 2-[4-[[2-[2-chloro-1-[(3,4-difluoro-5-methylphenyl)carbamoyl]-6,7-dihydro-5H-pyrrolizin-3-yl]-2-oxoacetyl]amino]-4-methylcyclohexyl]acetate
• PubChem CID: 164992004
• Molecular Formula: C27H30ClF2N3O5
• Molecular Weight: 550.00 g/mol
• Exact Mass: 549.18
• IUPAC Name: methyl 2-[4-[[2-[2-chloro-1-[(3,4-difluoro-5-methylphenyl)carbamoyl]-6,7-dihydro-5H-pyrrolizin-3-yl]-2-oxoacetyl]amino]-4-methylcyclohexyl]acetate
• SMILES: COC(=O)CC1CCC(C)(NC(=O)C(=O)c2c(Cl)c(C(=O)Nc3cc(C)c(F)c(F)c3)c3n2CCC3)CC1
• InChI: InChI=1S/C27H30ClF2N3O5/c1-14-11-16(13-17(29)22(14)30)31-25(36)20-18-5-4-10-33(18)23(21(20)28)24(35)26(37)32-27(2)8-6-15(7-9-27)12-19(34)38-3/h11,13,15H,4-10,12H2,1-3H3,(H,31,36)(H,32,37)
• InChIKey: VBIMZZNQMBJMJG-UHFFFAOYSA-N
• XLogP: 4.74
• TPSA: 106.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.00
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[[2-[2-chloro-1-[(3,4-difluoro-5-methylphenyl)carbamoyl]-6,7-dihydro-5H-pyrrolizin-3-yl]-2-oxoacetyl]amino]-4-methylcyclohexyl]acetate?

The IUPAC name of methyl 2-[4-[[2-[2-chloro-1-[(3,4-difluoro-5-methylphenyl)carbamoyl]-6,7-dihydro-5H-pyrrolizin-3-yl]-2-oxoacetyl]amino]-4-methylcyclohexyl]acetate (CID 164992004) is methyl 2-[4-[[2-[2-chloro-1-[(3,4-difluoro-5-methylphenyl)carbamoyl]-6,7-dihydro-5H-pyrrolizin-3-yl]-2-oxoacetyl]amino]-4-methylcyclohexyl]acetate.

What is the SMILES notation for methyl 2-[4-[[2-[2-chloro-1-[(3,4-difluoro-5-methylphenyl)carbamoyl]-6,7-dihydro-5H-pyrrolizin-3-yl]-2-oxoacetyl]amino]-4-methylcyclohexyl]acetate?

The canonical SMILES for methyl 2-[4-[[2-[2-chloro-1-[(3,4-difluoro-5-methylphenyl)carbamoyl]-6,7-dihydro-5H-pyrrolizin-3-yl]-2-oxoacetyl]amino]-4-methylcyclohexyl]acetate is COC(=O)CC1CCC(C)(NC(=O)C(=O)c2c(Cl)c(C(=O)Nc3cc(C)c(F)c(F)c3)c3n2CCC3)CC1.

What is the InChIKey of methyl 2-[4-[[2-[2-chloro-1-[(3,4-difluoro-5-methylphenyl)carbamoyl]-6,7-dihydro-5H-pyrrolizin-3-yl]-2-oxoacetyl]amino]-4-methylcyclohexyl]acetate?

The InChIKey is VBIMZZNQMBJMJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClF2N3O5/c1-14-11-16(13-17(29)22(14)30)31-25(36)20-18-5-4-10-33(18)23(21(20)28)24(35)26(37)32-27(2)8-6-15(7-9-27)12-19(34)38-3/h11,13,15H,4-10,12H2,1-3H3,(H,31,36)(H,32,37).

What are the key properties of methyl 2-[4-[[2-[2-chloro-1-[(3,4-difluoro-5-methylphenyl)carbamoyl]-6,7-dihydro-5H-pyrrolizin-3-yl]-2-oxoacetyl]amino]-4-methylcyclohexyl]acetate?

methyl 2-[4-[[2-[2-chloro-1-[(3,4-difluoro-5-methylphenyl)carbamoyl]-6,7-dihydro-5H-pyrrolizin-3-yl]-2-oxoacetyl]amino]-4-methylcyclohexyl]acetate has a molecular weight of 550.00 g/mol, XLogP of 4.74, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[4-[[2-[2-chloro-1-[(3,4-difluoro-5-methylphenyl)carbamoyl]-6,7-dihydro-5H-pyrrolizin-3-yl]-2-oxoacetyl]amino]-4-methylcyclohexyl]acetate is sourced from PubChem (CID 164992004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).