methyl 2-[[(3S)-3-methyl-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl]carbamoyl]benzoate

C21H20N2O4 — CID 7526641

About methyl 2-[[(3S)-3-methyl-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl]carbamoyl]benzoate

methyl 2-[[(3S)-3-methyl-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl]carbamoyl]benzoate (PubChem CID 7526641) has the molecular formula C21H20N2O4 and a molecular weight of 364.40 g/mol. Its IUPAC name is methyl 2-[[(3S)-3-methyl-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl]carbamoyl]benzoate.

Molecular Properties

• Compound Name: methyl 2-[[(3S)-3-methyl-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl]carbamoyl]benzoate
• PubChem CID: 7526641
• Molecular Formula: C21H20N2O4
• Molecular Weight: 364.40 g/mol
• Exact Mass: 364.14
• IUPAC Name: methyl 2-[[(3S)-3-methyl-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl]carbamoyl]benzoate
• SMILES: COC(=O)c1ccccc1C(=O)Nc1cc2c3c(c1)[C@H](C)C(=O)N3CCC2
• InChI: InChI=1S/C21H20N2O4/c1-12-17-11-14(10-13-6-5-9-23(18(13)17)20(12)25)22-19(24)15-7-3-4-8-16(15)21(26)27-2/h3-4,7-8,10-12H,5-6,9H2,1-2H3,(H,22,24)/t12-/m0/s1
• InChIKey: GLFYIOODVMOMCJ-LBPRGKRZSA-N
• XLogP: 3.12
• TPSA: 75.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	364.40
LogP ≤ 5	3.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(3S)-3-methyl-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl]carbamoyl]benzoate?

The IUPAC name of methyl 2-[[(3S)-3-methyl-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl]carbamoyl]benzoate (CID 7526641) is methyl 2-[[(3S)-3-methyl-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl]carbamoyl]benzoate.

What is the SMILES notation for methyl 2-[[(3S)-3-methyl-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl]carbamoyl]benzoate?

The canonical SMILES for methyl 2-[[(3S)-3-methyl-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl]carbamoyl]benzoate is COC(=O)c1ccccc1C(=O)Nc1cc2c3c(c1)[C@H](C)C(=O)N3CCC2.

What is the InChIKey of methyl 2-[[(3S)-3-methyl-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl]carbamoyl]benzoate?

The InChIKey is GLFYIOODVMOMCJ-LBPRGKRZSA-N. The full InChI is InChI=1S/C21H20N2O4/c1-12-17-11-14(10-13-6-5-9-23(18(13)17)20(12)25)22-19(24)15-7-3-4-8-16(15)21(26)27-2/h3-4,7-8,10-12H,5-6,9H2,1-2H3,(H,22,24)/t12-/m0/s1.

What are the key properties of methyl 2-[[(3S)-3-methyl-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl]carbamoyl]benzoate?

methyl 2-[[(3S)-3-methyl-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl]carbamoyl]benzoate has a molecular weight of 364.40 g/mol, XLogP of 3.12, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[(3S)-3-methyl-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl]carbamoyl]benzoate is sourced from PubChem (CID 7526641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).