2-[[(1S,5S,6R,7R)-6-[(butanoylamino)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]methyl]benzoic acid

C21H28N2O4 — CID 155508463

About 2-[[(1S,5S,6R,7R)-6-[(butanoylamino)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]methyl]benzoic acid

2-[[(1S,5S,6R,7R)-6-[(butanoylamino)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]methyl]benzoic acid (PubChem CID 155508463) has the molecular formula C21H28N2O4 and a molecular weight of 372.47 g/mol. Its IUPAC name is 2-[[(1S,5S,6R,7R)-6-[(butanoylamino)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]methyl]benzoic acid.

Molecular Properties

• Compound Name: 2-[[(1S,5S,6R,7R)-6-[(butanoylamino)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]methyl]benzoic acid
• PubChem CID: 155508463
• Molecular Formula: C21H28N2O4
• Molecular Weight: 372.47 g/mol
• Exact Mass: 372.20
• IUPAC Name: 2-[[(1S,5S,6R,7R)-6-[(butanoylamino)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]methyl]benzoic acid
• SMILES: CCCC(=O)NC[C@H]1[C@H]2CN(Cc3ccccc3C(=O)O)C[C@]23CC[C@H]1O3
• InChI: InChI=1S/C21H28N2O4/c1-2-5-19(24)22-10-16-17-12-23(13-21(17)9-8-18(16)27-21)11-14-6-3-4-7-15(14)20(25)26/h3-4,6-7,16-18H,2,5,8-13H2,1H3,(H,22,24)(H,25,26)/t16-,17+,18+,21+/m0/s1
• InChIKey: QXJKENFHLGWYKX-XKGFGPFHSA-N
• XLogP: 2.28
• TPSA: 78.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	372.47
LogP ≤ 5	2.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[[(1S,5S,6R,7R)-6-[(butanoylamino)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]methyl]benzoic acid?

The IUPAC name of 2-[[(1S,5S,6R,7R)-6-[(butanoylamino)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]methyl]benzoic acid (CID 155508463) is 2-[[(1S,5S,6R,7R)-6-[(butanoylamino)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]methyl]benzoic acid.

What is the SMILES notation for 2-[[(1S,5S,6R,7R)-6-[(butanoylamino)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]methyl]benzoic acid?

The canonical SMILES for 2-[[(1S,5S,6R,7R)-6-[(butanoylamino)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]methyl]benzoic acid is CCCC(=O)NC[C@H]1[C@H]2CN(Cc3ccccc3C(=O)O)C[C@]23CC[C@H]1O3.

What is the InChIKey of 2-[[(1S,5S,6R,7R)-6-[(butanoylamino)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]methyl]benzoic acid?

The InChIKey is QXJKENFHLGWYKX-XKGFGPFHSA-N. The full InChI is InChI=1S/C21H28N2O4/c1-2-5-19(24)22-10-16-17-12-23(13-21(17)9-8-18(16)27-21)11-14-6-3-4-7-15(14)20(25)26/h3-4,6-7,16-18H,2,5,8-13H2,1H3,(H,22,24)(H,25,26)/t16-,17+,18+,21+/m0/s1.

What are the key properties of 2-[[(1S,5S,6R,7R)-6-[(butanoylamino)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]methyl]benzoic acid?

2-[[(1S,5S,6R,7R)-6-[(butanoylamino)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]methyl]benzoic acid has a molecular weight of 372.47 g/mol, XLogP of 2.28, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(1S,5S,6R,7R)-6-[(butanoylamino)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]methyl]benzoic acid is sourced from PubChem (CID 155508463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).