4-[(5R,9S,13S)-7-acetyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoic acid

C17H28N2O3 — CID 86573353

About 4-[(5R,9S,13S)-7-acetyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoic acid

4-[(5R,9S,13S)-7-acetyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoic acid (PubChem CID 86573353) has the molecular formula C17H28N2O3 and a molecular weight of 308.42 g/mol. Its IUPAC name is 4-[(5R,9S,13S)-7-acetyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoic acid.

Molecular Properties

• Compound Name: 4-[(5R,9S,13S)-7-acetyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoic acid
• PubChem CID: 86573353
• Molecular Formula: C17H28N2O3
• Molecular Weight: 308.42 g/mol
• Exact Mass: 308.21
• IUPAC Name: 4-[(5R,9S,13S)-7-acetyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoic acid
• SMILES: CC(=O)N1C[C@@H]2CCCN3CCC[C@H](C1CCCC(=O)O)[C@H]23
• InChI: InChI=1S/C17H28N2O3/c1-12(20)19-11-13-5-3-9-18-10-4-6-14(17(13)18)15(19)7-2-8-16(21)22/h13-15,17H,2-11H2,1H3,(H,21,22)/t13-,14+,15?,17-/m0/s1
• InChIKey: ZYRGDLBETAHISQ-MYSGWJLTSA-N
• XLogP: 1.96
• TPSA: 60.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	308.42
LogP ≤ 5	1.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 4-[(5R,9S,13S)-7-acetyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoic acid?

The IUPAC name of 4-[(5R,9S,13S)-7-acetyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoic acid (CID 86573353) is 4-[(5R,9S,13S)-7-acetyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoic acid.

What is the SMILES notation for 4-[(5R,9S,13S)-7-acetyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoic acid?

The canonical SMILES for 4-[(5R,9S,13S)-7-acetyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoic acid is CC(=O)N1C[C@@H]2CCCN3CCC[C@H](C1CCCC(=O)O)[C@H]23.

What is the InChIKey of 4-[(5R,9S,13S)-7-acetyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoic acid?

The InChIKey is ZYRGDLBETAHISQ-MYSGWJLTSA-N. The full InChI is InChI=1S/C17H28N2O3/c1-12(20)19-11-13-5-3-9-18-10-4-6-14(17(13)18)15(19)7-2-8-16(21)22/h13-15,17H,2-11H2,1H3,(H,21,22)/t13-,14+,15?,17-/m0/s1.

What are the key properties of 4-[(5R,9S,13S)-7-acetyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoic acid?

4-[(5R,9S,13S)-7-acetyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoic acid has a molecular weight of 308.42 g/mol, XLogP of 1.96, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(5R,9S,13S)-7-acetyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoic acid is sourced from PubChem (CID 86573353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).