(8-acetyl-8-azabicyclo[3.2.1]octan-3-yl) 3-hydroxy-2-phenylpropanoate

C18H23NO4 — CID 91704603

IUPAC(8-acetyl-8-azabicyclo[3.2.1]octan-3-yl) 3-hydroxy-2-phenylpropanoate
SMILESCC(=O)N1C2CCC1CC(OC(=O)C(CO)c1ccccc1)C2
InChIInChI=1S/C18H23NO4/c1-12(21)19-14-7-8-15(19)10-16(9-14)23-18(22)17(11-20)13-5-3-2-4-6-13/h2-6,14-17,20H,7-11H2,1H3
InChIKeyVYPNYEQUDADOSS-UHFFFAOYSA-N
MW317.38 g/mol
LogP1.85
Rot. Bonds4

About (8-acetyl-8-azabicyclo[3.2.1]octan-3-yl) 3-hydroxy-2-phenylpropanoate

(8-acetyl-8-azabicyclo[3.2.1]octan-3-yl) 3-hydroxy-2-phenylpropanoate (PubChem CID 91704603) has the molecular formula C18H23NO4 and a molecular weight of 317.38 g/mol. Its IUPAC name is (8-acetyl-8-azabicyclo[3.2.1]octan-3-yl) 3-hydroxy-2-phenylpropanoate.

Molecular Properties

Compound Name(8-acetyl-8-azabicyclo[3.2.1]octan-3-yl) 3-hydroxy-2-phenylpropanoate
PubChem CID91704603
Molecular FormulaC18H23NO4
Molecular Weight317.38 g/mol
Exact Mass317.16
IUPAC Name(8-acetyl-8-azabicyclo[3.2.1]octan-3-yl) 3-hydroxy-2-phenylpropanoate
SMILESCC(=O)N1C2CCC1CC(OC(=O)C(CO)c1ccccc1)C2
InChIInChI=1S/C18H23NO4/c1-12(21)19-14-7-8-15(19)10-16(9-14)23-18(22)17(11-20)13-5-3-2-4-6-13/h2-6,14-17,20H,7-11H2,1H3
InChIKeyVYPNYEQUDADOSS-UHFFFAOYSA-N
XLogP1.85
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.38
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (8-acetyl-8-azabicyclo[3.2.1]octan-3-yl) 3-hydroxy-2-phenylpropanoate?
The IUPAC name of (8-acetyl-8-azabicyclo[3.2.1]octan-3-yl) 3-hydroxy-2-phenylpropanoate (CID 91704603) is (8-acetyl-8-azabicyclo[3.2.1]octan-3-yl) 3-hydroxy-2-phenylpropanoate.
What is the SMILES notation for (8-acetyl-8-azabicyclo[3.2.1]octan-3-yl) 3-hydroxy-2-phenylpropanoate?
The canonical SMILES for (8-acetyl-8-azabicyclo[3.2.1]octan-3-yl) 3-hydroxy-2-phenylpropanoate is CC(=O)N1C2CCC1CC(OC(=O)C(CO)c1ccccc1)C2.
What is the InChIKey of (8-acetyl-8-azabicyclo[3.2.1]octan-3-yl) 3-hydroxy-2-phenylpropanoate?
The InChIKey is VYPNYEQUDADOSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO4/c1-12(21)19-14-7-8-15(19)10-16(9-14)23-18(22)17(11-20)13-5-3-2-4-6-13/h2-6,14-17,20H,7-11H2,1H3.
What are the key properties of (8-acetyl-8-azabicyclo[3.2.1]octan-3-yl) 3-hydroxy-2-phenylpropanoate?
(8-acetyl-8-azabicyclo[3.2.1]octan-3-yl) 3-hydroxy-2-phenylpropanoate has a molecular weight of 317.38 g/mol, XLogP of 1.85, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8-acetyl-8-azabicyclo[3.2.1]octan-3-yl) 3-hydroxy-2-phenylpropanoate is sourced from PubChem (CID 91704603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).