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

C17H23NO4 — CID 91700477

IUPAC(6-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 2-hydroxy-3-phenylpropanoate
SMILESCN1C2CC(OC(=O)C(O)Cc3ccccc3)CC1C(O)C2
InChIInChI=1S/C17H23NO4/c1-18-12-8-13(10-14(18)15(19)9-12)22-17(21)16(20)7-11-5-3-2-4-6-11/h2-6,12-16,19-20H,7-10H2,1H3
InChIKeyHJHAFGCQRMACPE-UHFFFAOYSA-N
MW305.37 g/mol
LogP0.73
Rot. Bonds4

About (6-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 2-hydroxy-3-phenylpropanoate

(6-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 2-hydroxy-3-phenylpropanoate (PubChem CID 91700477) has the molecular formula C17H23NO4 and a molecular weight of 305.37 g/mol. Its IUPAC name is (6-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 2-hydroxy-3-phenylpropanoate.

Molecular Properties

Compound Name(6-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 2-hydroxy-3-phenylpropanoate
PubChem CID91700477
Molecular FormulaC17H23NO4
Molecular Weight305.37 g/mol
Exact Mass305.16
IUPAC Name(6-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 2-hydroxy-3-phenylpropanoate
SMILESCN1C2CC(OC(=O)C(O)Cc3ccccc3)CC1C(O)C2
InChIInChI=1S/C17H23NO4/c1-18-12-8-13(10-14(18)15(19)9-12)22-17(21)16(20)7-11-5-3-2-4-6-11/h2-6,12-16,19-20H,7-10H2,1H3
InChIKeyHJHAFGCQRMACPE-UHFFFAOYSA-N
XLogP0.73
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.37
LogP ≤ 50.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (6-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 2-hydroxy-3-phenylpropanoate?
The IUPAC name of (6-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 2-hydroxy-3-phenylpropanoate (CID 91700477) is (6-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 2-hydroxy-3-phenylpropanoate.
What is the SMILES notation for (6-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 2-hydroxy-3-phenylpropanoate?
The canonical SMILES for (6-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 2-hydroxy-3-phenylpropanoate is CN1C2CC(OC(=O)C(O)Cc3ccccc3)CC1C(O)C2.
What is the InChIKey of (6-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 2-hydroxy-3-phenylpropanoate?
The InChIKey is HJHAFGCQRMACPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO4/c1-18-12-8-13(10-14(18)15(19)9-12)22-17(21)16(20)7-11-5-3-2-4-6-11/h2-6,12-16,19-20H,7-10H2,1H3.
What are the key properties of (6-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 2-hydroxy-3-phenylpropanoate?
(6-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 2-hydroxy-3-phenylpropanoate has a molecular weight of 305.37 g/mol, XLogP of 0.73, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 2-hydroxy-3-phenylpropanoate is sourced from PubChem (CID 91700477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).