methyl 3-[[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]amino]propanoate

C16H21N3O4 — CID 163075475

About methyl 3-[[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]amino]propanoate

methyl 3-[[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]amino]propanoate (PubChem CID 163075475) has the molecular formula C16H21N3O4 and a molecular weight of 319.36 g/mol. Its IUPAC name is methyl 3-[[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]amino]propanoate.

Molecular Properties

• Compound Name: methyl 3-[[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]amino]propanoate
• PubChem CID: 163075475
• Molecular Formula: C16H21N3O4
• Molecular Weight: 319.36 g/mol
• Exact Mass: 319.15
• IUPAC Name: methyl 3-[[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]amino]propanoate
• SMILES: COC(=O)CCNC(=O)N1C[C@H]2C[C@H](C1)c1cccc(=O)n1C2
• InChI: InChI=1S/C16H21N3O4/c1-23-15(21)5-6-17-16(22)18-8-11-7-12(10-18)13-3-2-4-14(20)19(13)9-11/h2-4,11-12H,5-10H2,1H3,(H,17,22)/t11-,12-/m1/s1
• InChIKey: POUHBDQHVOKRRI-VXGBXAGGSA-N
• XLogP: 0.54
• TPSA: 80.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	319.36
LogP ≤ 5	0.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]amino]propanoate?

The IUPAC name of methyl 3-[[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]amino]propanoate (CID 163075475) is methyl 3-[[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]amino]propanoate.

What is the SMILES notation for methyl 3-[[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]amino]propanoate?

The canonical SMILES for methyl 3-[[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]amino]propanoate is COC(=O)CCNC(=O)N1C[C@H]2C[C@H](C1)c1cccc(=O)n1C2.

What is the InChIKey of methyl 3-[[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]amino]propanoate?

The InChIKey is POUHBDQHVOKRRI-VXGBXAGGSA-N. The full InChI is InChI=1S/C16H21N3O4/c1-23-15(21)5-6-17-16(22)18-8-11-7-12(10-18)13-3-2-4-14(20)19(13)9-11/h2-4,11-12H,5-10H2,1H3,(H,17,22)/t11-,12-/m1/s1.

What are the key properties of methyl 3-[[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]amino]propanoate?

methyl 3-[[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]amino]propanoate has a molecular weight of 319.36 g/mol, XLogP of 0.54, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]amino]propanoate is sourced from PubChem (CID 163075475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).