methyl 5-amino-4,7-difluoro-6-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-2,3-dihydro-1H-indene-2-carboxylate

C18H23F2N3O5 — CID 167514905

About methyl 5-amino-4,7-difluoro-6-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-2,3-dihydro-1H-indene-2-carboxylate

methyl 5-amino-4,7-difluoro-6-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-2,3-dihydro-1H-indene-2-carboxylate (PubChem CID 167514905) has the molecular formula C18H23F2N3O5 and a molecular weight of 399.39 g/mol. Its IUPAC name is methyl 5-amino-4,7-difluoro-6-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-2,3-dihydro-1H-indene-2-carboxylate.

Molecular Properties

• Compound Name: methyl 5-amino-4,7-difluoro-6-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-2,3-dihydro-1H-indene-2-carboxylate
• PubChem CID: 167514905
• Molecular Formula: C18H23F2N3O5
• Molecular Weight: 399.39 g/mol
• Exact Mass: 399.16
• IUPAC Name: methyl 5-amino-4,7-difluoro-6-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-2,3-dihydro-1H-indene-2-carboxylate
• SMILES: COC(=O)C1Cc2c(F)c(N)c(NC(=O)CNC(=O)OC(C)(C)C)c(F)c2C1
• InChI: InChI=1S/C18H23F2N3O5/c1-18(2,3)28-17(26)22-7-11(24)23-15-13(20)10-6-8(16(25)27-4)5-9(10)12(19)14(15)21/h8H,5-7,21H2,1-4H3,(H,22,26)(H,23,24)
• InChIKey: CCEQVEZHNUBKSR-UHFFFAOYSA-N
• XLogP: 1.90
• TPSA: 119.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	399.39
LogP ≤ 5	1.90
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 5-amino-4,7-difluoro-6-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-2,3-dihydro-1H-indene-2-carboxylate?

The IUPAC name of methyl 5-amino-4,7-difluoro-6-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-2,3-dihydro-1H-indene-2-carboxylate (CID 167514905) is methyl 5-amino-4,7-difluoro-6-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-2,3-dihydro-1H-indene-2-carboxylate.

What is the SMILES notation for methyl 5-amino-4,7-difluoro-6-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-2,3-dihydro-1H-indene-2-carboxylate?

The canonical SMILES for methyl 5-amino-4,7-difluoro-6-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-2,3-dihydro-1H-indene-2-carboxylate is COC(=O)C1Cc2c(F)c(N)c(NC(=O)CNC(=O)OC(C)(C)C)c(F)c2C1.

What is the InChIKey of methyl 5-amino-4,7-difluoro-6-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-2,3-dihydro-1H-indene-2-carboxylate?

The InChIKey is CCEQVEZHNUBKSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23F2N3O5/c1-18(2,3)28-17(26)22-7-11(24)23-15-13(20)10-6-8(16(25)27-4)5-9(10)12(19)14(15)21/h8H,5-7,21H2,1-4H3,(H,22,26)(H,23,24).

What are the key properties of methyl 5-amino-4,7-difluoro-6-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-2,3-dihydro-1H-indene-2-carboxylate?

methyl 5-amino-4,7-difluoro-6-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-2,3-dihydro-1H-indene-2-carboxylate has a molecular weight of 399.39 g/mol, XLogP of 1.90, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-amino-4,7-difluoro-6-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-2,3-dihydro-1H-indene-2-carboxylate is sourced from PubChem (CID 167514905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).