2-chloro-N-(3,4-difluorophenyl)-3-[2-[[4-(methoxymethyl)oxan-4-yl]amino]-2-oxoacetyl]-6,7-dihydro-5H-pyrrolizine-1-carboxamide;2-chloro-3-[2-[[4-(methoxymethyl)oxan-4-yl]amino]-2-oxoacetyl]-6,7-dihydro-5H-pyrrolizine-1-carboxylic acid;3,4-difluoroaniline

C46H50Cl2F4N6O11 — CID 164973677

About 2-chloro-N-(3,4-difluorophenyl)-3-[2-[[4-(methoxymethyl)oxan-4-yl]amino]-2-oxoacetyl]-6,7-dihydro-5H-pyrrolizine-1-carboxamide;2-chloro-3-[2-[[4-(methoxymethyl)oxan-4-yl]amino]-2-oxoacetyl]-6,7-dihydro-5H-pyrrolizine-1-carboxylic acid;3,4-difluoroaniline

2-chloro-N-(3,4-difluorophenyl)-3-[2-[[4-(methoxymethyl)oxan-4-yl]amino]-2-oxoacetyl]-6,7-dihydro-5H-pyrrolizine-1-carboxamide;2-chloro-3-[2-[[4-(methoxymethyl)oxan-4-yl]amino]-2-oxoacetyl]-6,7-dihydro-5H-pyrrolizine-1-carboxylic acid;3,4-difluoroaniline (PubChem CID 164973677) has the molecular formula C46H50Cl2F4N6O11 and a molecular weight of 1009.83 g/mol. Its IUPAC name is 2-chloro-N-(3,4-difluorophenyl)-3-[2-[[4-(methoxymethyl)oxan-4-yl]amino]-2-oxoacetyl]-6,7-dihydro-5H-pyrrolizine-1-carboxamide;2-chloro-3-[2-[[4-(methoxymethyl)oxan-4-yl]amino]-2-oxoacetyl]-6,7-dihydro-5H-pyrrolizine-1-carboxylic acid;3,4-difluoroaniline.

Molecular Properties

• Compound Name: 2-chloro-N-(3,4-difluorophenyl)-3-[2-[[4-(methoxymethyl)oxan-4-yl]amino]-2-oxoacetyl]-6,7-dihydro-5H-pyrrolizine-1-carboxamide;2-chloro-3-[2-[[4-(methoxymethyl)oxan-4-yl]amino]-2-oxoacetyl]-6,7-dihydro-5H-pyrrolizine-1-carboxylic acid;3,4-difluoroaniline
• PubChem CID: 164973677
• Molecular Formula: C46H50Cl2F4N6O11
• Molecular Weight: 1009.83 g/mol
• Exact Mass: 1008.29
• IUPAC Name: 2-chloro-N-(3,4-difluorophenyl)-3-[2-[[4-(methoxymethyl)oxan-4-yl]amino]-2-oxoacetyl]-6,7-dihydro-5H-pyrrolizine-1-carboxamide;2-chloro-3-[2-[[4-(methoxymethyl)oxan-4-yl]amino]-2-oxoacetyl]-6,7-dihydro-5H-pyrrolizine-1-carboxylic acid;3,4-difluoroaniline
• SMILES: COCC1(NC(=O)C(=O)c2c(Cl)c(C(=O)Nc3ccc(F)c(F)c3)c3n2CCC3)CCOCC1.COCC1(NC(=O)C(=O)c2c(Cl)c(C(=O)O)c3n2CCC3)CCOCC1.Nc1ccc(F)c(F)c1
• InChI: InChI=1S/C23H24ClF2N3O5.C17H21ClN2O6.C6H5F2N/c1-33-12-23(6-9-34-10-7-23)28-22(32)20(30)19-18(24)17(16-3-2-8-29(16)19)21(31)27-13-4-5-14(25)15(26)11-13;1-25-9-17(4-7-26-8-5-17)19-15(22)14(21)13-12(18)11(16(23)24)10-3-2-6-20(10)13;7-5-2-1-4(9)3-6(5)8/h4-5,11H,2-3,6-10,12H2,1H3,(H,27,31)(H,28,32);2-9H2,1H3,(H,19,22)(H,23,24);1-3H,9H2
• InChIKey: DLXZEXHSIBNSTJ-UHFFFAOYSA-N
• XLogP: 5.94
• TPSA: 231.54 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1009.83
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(3,4-difluorophenyl)-3-[2-[[4-(methoxymethyl)oxan-4-yl]amino]-2-oxoacetyl]-6,7-dihydro-5H-pyrrolizine-1-carboxamide;2-chloro-3-[2-[[4-(methoxymethyl)oxan-4-yl]amino]-2-oxoacetyl]-6,7-dihydro-5H-pyrrolizine-1-carboxylic acid;3,4-difluoroaniline?

The IUPAC name of 2-chloro-N-(3,4-difluorophenyl)-3-[2-[[4-(methoxymethyl)oxan-4-yl]amino]-2-oxoacetyl]-6,7-dihydro-5H-pyrrolizine-1-carboxamide;2-chloro-3-[2-[[4-(methoxymethyl)oxan-4-yl]amino]-2-oxoacetyl]-6,7-dihydro-5H-pyrrolizine-1-carboxylic acid;3,4-difluoroaniline (CID 164973677) is 2-chloro-N-(3,4-difluorophenyl)-3-[2-[[4-(methoxymethyl)oxan-4-yl]amino]-2-oxoacetyl]-6,7-dihydro-5H-pyrrolizine-1-carboxamide;2-chloro-3-[2-[[4-(methoxymethyl)oxan-4-yl]amino]-2-oxoacetyl]-6,7-dihydro-5H-pyrrolizine-1-carboxylic acid;3,4-difluoroaniline.

What is the SMILES notation for 2-chloro-N-(3,4-difluorophenyl)-3-[2-[[4-(methoxymethyl)oxan-4-yl]amino]-2-oxoacetyl]-6,7-dihydro-5H-pyrrolizine-1-carboxamide;2-chloro-3-[2-[[4-(methoxymethyl)oxan-4-yl]amino]-2-oxoacetyl]-6,7-dihydro-5H-pyrrolizine-1-carboxylic acid;3,4-difluoroaniline?

The canonical SMILES for 2-chloro-N-(3,4-difluorophenyl)-3-[2-[[4-(methoxymethyl)oxan-4-yl]amino]-2-oxoacetyl]-6,7-dihydro-5H-pyrrolizine-1-carboxamide;2-chloro-3-[2-[[4-(methoxymethyl)oxan-4-yl]amino]-2-oxoacetyl]-6,7-dihydro-5H-pyrrolizine-1-carboxylic acid;3,4-difluoroaniline is COCC1(NC(=O)C(=O)c2c(Cl)c(C(=O)Nc3ccc(F)c(F)c3)c3n2CCC3)CCOCC1.COCC1(NC(=O)C(=O)c2c(Cl)c(C(=O)O)c3n2CCC3)CCOCC1.Nc1ccc(F)c(F)c1.

What is the InChIKey of 2-chloro-N-(3,4-difluorophenyl)-3-[2-[[4-(methoxymethyl)oxan-4-yl]amino]-2-oxoacetyl]-6,7-dihydro-5H-pyrrolizine-1-carboxamide;2-chloro-3-[2-[[4-(methoxymethyl)oxan-4-yl]amino]-2-oxoacetyl]-6,7-dihydro-5H-pyrrolizine-1-carboxylic acid;3,4-difluoroaniline?

The InChIKey is DLXZEXHSIBNSTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClF2N3O5.C17H21ClN2O6.C6H5F2N/c1-33-12-23(6-9-34-10-7-23)28-22(32)20(30)19-18(24)17(16-3-2-8-29(16)19)21(31)27-13-4-5-14(25)15(26)11-13;1-25-9-17(4-7-26-8-5-17)19-15(22)14(21)13-12(18)11(16(23)24)10-3-2-6-20(10)13;7-5-2-1-4(9)3-6(5)8/h4-5,11H,2-3,6-10,12H2,1H3,(H,27,31)(H,28,32);2-9H2,1H3,(H,19,22)(H,23,24);1-3H,9H2.

What are the key properties of 2-chloro-N-(3,4-difluorophenyl)-3-[2-[[4-(methoxymethyl)oxan-4-yl]amino]-2-oxoacetyl]-6,7-dihydro-5H-pyrrolizine-1-carboxamide;2-chloro-3-[2-[[4-(methoxymethyl)oxan-4-yl]amino]-2-oxoacetyl]-6,7-dihydro-5H-pyrrolizine-1-carboxylic acid;3,4-difluoroaniline?

2-chloro-N-(3,4-difluorophenyl)-3-[2-[[4-(methoxymethyl)oxan-4-yl]amino]-2-oxoacetyl]-6,7-dihydro-5H-pyrrolizine-1-carboxamide;2-chloro-3-[2-[[4-(methoxymethyl)oxan-4-yl]amino]-2-oxoacetyl]-6,7-dihydro-5H-pyrrolizine-1-carboxylic acid;3,4-difluoroaniline has a molecular weight of 1009.83 g/mol, XLogP of 5.94, 13 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-(3,4-difluorophenyl)-3-[2-[[4-(methoxymethyl)oxan-4-yl]amino]-2-oxoacetyl]-6,7-dihydro-5H-pyrrolizine-1-carboxamide;2-chloro-3-[2-[[4-(methoxymethyl)oxan-4-yl]amino]-2-oxoacetyl]-6,7-dihydro-5H-pyrrolizine-1-carboxylic acid;3,4-difluoroaniline is sourced from PubChem (CID 164973677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).