8-[4-[(2R)-2-amino-3-phenylpropanoyl]oxypiperidin-1-yl]-7-(fluoromethyl)-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5(13),6,8-tetraene-3-carboxylic acid

C28H30FN3O5 — CID 69270544

IUPAC8-[4-[(2R)-2-amino-3-phenylpropanoyl]oxypiperidin-1-yl]-7-(fluoromethyl)-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5(13),6,8-tetraene-3-carboxylic acid
SMILESN[C@H](Cc1ccccc1)C(=O)OC1CCN(c2c(CF)cc3c(=O)c(C(=O)O)cn4c3c2CCC4)CC1
InChIInChI=1S/C28H30FN3O5/c29-15-18-14-21-25-20(7-4-10-32(25)16-22(26(21)33)27(34)35)24(18)31-11-8-19(9-12-31)37-28(36)23(30)13-17-5-2-1-3-6-17/h1-3,5-6,14,16,19,23H,4,7-13,15,30H2,(H,34,35)/t23-/m1/s1
InChIKeyAKMVUWIPPZFPIS-HSZRJFAPSA-N
MW507.56 g/mol
LogP3.20
Rot. Bonds7

About 8-[4-[(2R)-2-amino-3-phenylpropanoyl]oxypiperidin-1-yl]-7-(fluoromethyl)-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5(13),6,8-tetraene-3-carboxylic acid

8-[4-[(2R)-2-amino-3-phenylpropanoyl]oxypiperidin-1-yl]-7-(fluoromethyl)-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5(13),6,8-tetraene-3-carboxylic acid (PubChem CID 69270544) has the molecular formula C28H30FN3O5 and a molecular weight of 507.56 g/mol. Its IUPAC name is 8-[4-[(2R)-2-amino-3-phenylpropanoyl]oxypiperidin-1-yl]-7-(fluoromethyl)-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5(13),6,8-tetraene-3-carboxylic acid.

Molecular Properties

Compound Name8-[4-[(2R)-2-amino-3-phenylpropanoyl]oxypiperidin-1-yl]-7-(fluoromethyl)-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5(13),6,8-tetraene-3-carboxylic acid
PubChem CID69270544
Molecular FormulaC28H30FN3O5
Molecular Weight507.56 g/mol
Exact Mass507.22
IUPAC Name8-[4-[(2R)-2-amino-3-phenylpropanoyl]oxypiperidin-1-yl]-7-(fluoromethyl)-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5(13),6,8-tetraene-3-carboxylic acid
SMILESN[C@H](Cc1ccccc1)C(=O)OC1CCN(c2c(CF)cc3c(=O)c(C(=O)O)cn4c3c2CCC4)CC1
InChIInChI=1S/C28H30FN3O5/c29-15-18-14-21-25-20(7-4-10-32(25)16-22(26(21)33)27(34)35)24(18)31-11-8-19(9-12-31)37-28(36)23(30)13-17-5-2-1-3-6-17/h1-3,5-6,14,16,19,23H,4,7-13,15,30H2,(H,34,35)/t23-/m1/s1
InChIKeyAKMVUWIPPZFPIS-HSZRJFAPSA-N
XLogP3.20
TPSA114.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.56
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 8-[4-[(2R)-2-amino-3-phenylpropanoyl]oxypiperidin-1-yl]-7-(fluoromethyl)-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5(13),6,8-tetraene-3-carboxylic acid?
The IUPAC name of 8-[4-[(2R)-2-amino-3-phenylpropanoyl]oxypiperidin-1-yl]-7-(fluoromethyl)-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5(13),6,8-tetraene-3-carboxylic acid (CID 69270544) is 8-[4-[(2R)-2-amino-3-phenylpropanoyl]oxypiperidin-1-yl]-7-(fluoromethyl)-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5(13),6,8-tetraene-3-carboxylic acid.
What is the SMILES notation for 8-[4-[(2R)-2-amino-3-phenylpropanoyl]oxypiperidin-1-yl]-7-(fluoromethyl)-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5(13),6,8-tetraene-3-carboxylic acid?
The canonical SMILES for 8-[4-[(2R)-2-amino-3-phenylpropanoyl]oxypiperidin-1-yl]-7-(fluoromethyl)-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5(13),6,8-tetraene-3-carboxylic acid is N[C@H](Cc1ccccc1)C(=O)OC1CCN(c2c(CF)cc3c(=O)c(C(=O)O)cn4c3c2CCC4)CC1.
What is the InChIKey of 8-[4-[(2R)-2-amino-3-phenylpropanoyl]oxypiperidin-1-yl]-7-(fluoromethyl)-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5(13),6,8-tetraene-3-carboxylic acid?
The InChIKey is AKMVUWIPPZFPIS-HSZRJFAPSA-N. The full InChI is InChI=1S/C28H30FN3O5/c29-15-18-14-21-25-20(7-4-10-32(25)16-22(26(21)33)27(34)35)24(18)31-11-8-19(9-12-31)37-28(36)23(30)13-17-5-2-1-3-6-17/h1-3,5-6,14,16,19,23H,4,7-13,15,30H2,(H,34,35)/t23-/m1/s1.
What are the key properties of 8-[4-[(2R)-2-amino-3-phenylpropanoyl]oxypiperidin-1-yl]-7-(fluoromethyl)-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5(13),6,8-tetraene-3-carboxylic acid?
8-[4-[(2R)-2-amino-3-phenylpropanoyl]oxypiperidin-1-yl]-7-(fluoromethyl)-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5(13),6,8-tetraene-3-carboxylic acid has a molecular weight of 507.56 g/mol, XLogP of 3.20, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-[(2R)-2-amino-3-phenylpropanoyl]oxypiperidin-1-yl]-7-(fluoromethyl)-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5(13),6,8-tetraene-3-carboxylic acid is sourced from PubChem (CID 69270544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).