4-oxo-4-[(6S)-3-oxo-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(15),11,13-trien-9-yl]butanoic acid

C16H18N2O5 — CID 75529027

About 4-oxo-4-[(6S)-3-oxo-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(15),11,13-trien-9-yl]butanoic acid

4-oxo-4-[(6S)-3-oxo-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(15),11,13-trien-9-yl]butanoic acid (PubChem CID 75529027) has the molecular formula C16H18N2O5 and a molecular weight of 318.33 g/mol. Its IUPAC name is 4-oxo-4-[(6S)-3-oxo-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(15),11,13-trien-9-yl]butanoic acid.

Molecular Properties

• Compound Name: 4-oxo-4-[(6S)-3-oxo-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(15),11,13-trien-9-yl]butanoic acid
• PubChem CID: 75529027
• Molecular Formula: C16H18N2O5
• Molecular Weight: 318.33 g/mol
• Exact Mass: 318.12
• IUPAC Name: 4-oxo-4-[(6S)-3-oxo-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(15),11,13-trien-9-yl]butanoic acid
• SMILES: O=C(O)CCC(=O)N1CC[C@H]2COC(=O)N2c2ccccc2C1
• InChI: InChI=1S/C16H18N2O5/c19-14(5-6-15(20)21)17-8-7-12-10-23-16(22)18(12)13-4-2-1-3-11(13)9-17/h1-4,12H,5-10H2,(H,20,21)/t12-/m0/s1
• InChIKey: PJMPVZXBSXJCAG-LBPRGKRZSA-N
• XLogP: 1.61
• TPSA: 87.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	318.33
LogP ≤ 5	1.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-oxo-4-[(6S)-3-oxo-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(15),11,13-trien-9-yl]butanoic acid?

The IUPAC name of 4-oxo-4-[(6S)-3-oxo-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(15),11,13-trien-9-yl]butanoic acid (CID 75529027) is 4-oxo-4-[(6S)-3-oxo-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(15),11,13-trien-9-yl]butanoic acid.

What is the SMILES notation for 4-oxo-4-[(6S)-3-oxo-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(15),11,13-trien-9-yl]butanoic acid?

The canonical SMILES for 4-oxo-4-[(6S)-3-oxo-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(15),11,13-trien-9-yl]butanoic acid is O=C(O)CCC(=O)N1CC[C@H]2COC(=O)N2c2ccccc2C1.

What is the InChIKey of 4-oxo-4-[(6S)-3-oxo-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(15),11,13-trien-9-yl]butanoic acid?

The InChIKey is PJMPVZXBSXJCAG-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H18N2O5/c19-14(5-6-15(20)21)17-8-7-12-10-23-16(22)18(12)13-4-2-1-3-11(13)9-17/h1-4,12H,5-10H2,(H,20,21)/t12-/m0/s1.

What are the key properties of 4-oxo-4-[(6S)-3-oxo-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(15),11,13-trien-9-yl]butanoic acid?

4-oxo-4-[(6S)-3-oxo-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(15),11,13-trien-9-yl]butanoic acid has a molecular weight of 318.33 g/mol, XLogP of 1.61, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-oxo-4-[(6S)-3-oxo-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(15),11,13-trien-9-yl]butanoic acid is sourced from PubChem (CID 75529027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).