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

C17H21NO3 — CID 91700478

IUPAC(6-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 2-phenylprop-2-enoate
SMILESC=C(C(=O)OC1CC2CC(O)C(C1)N2C)c1ccccc1
InChIInChI=1S/C17H21NO3/c1-11(12-6-4-3-5-7-12)17(20)21-14-8-13-9-16(19)15(10-14)18(13)2/h3-7,13-16,19H,1,8-10H2,2H3
InChIKeyIZVZMPYXRCTCEG-UHFFFAOYSA-N
MW287.36 g/mol
LogP1.84
Rot. Bonds3

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

(6-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 2-phenylprop-2-enoate (PubChem CID 91700478) has the molecular formula C17H21NO3 and a molecular weight of 287.36 g/mol. Its IUPAC name is (6-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 2-phenylprop-2-enoate.

Molecular Properties

Compound Name(6-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 2-phenylprop-2-enoate
PubChem CID91700478
Molecular FormulaC17H21NO3
Molecular Weight287.36 g/mol
Exact Mass287.15
IUPAC Name(6-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 2-phenylprop-2-enoate
SMILESC=C(C(=O)OC1CC2CC(O)C(C1)N2C)c1ccccc1
InChIInChI=1S/C17H21NO3/c1-11(12-6-4-3-5-7-12)17(20)21-14-8-13-9-16(19)15(10-14)18(13)2/h3-7,13-16,19H,1,8-10H2,2H3
InChIKeyIZVZMPYXRCTCEG-UHFFFAOYSA-N
XLogP1.84
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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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-phenylprop-2-enoate?
The IUPAC name of (6-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 2-phenylprop-2-enoate (CID 91700478) is (6-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 2-phenylprop-2-enoate.
What is the SMILES notation for (6-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 2-phenylprop-2-enoate?
The canonical SMILES for (6-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 2-phenylprop-2-enoate is C=C(C(=O)OC1CC2CC(O)C(C1)N2C)c1ccccc1.
What is the InChIKey of (6-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 2-phenylprop-2-enoate?
The InChIKey is IZVZMPYXRCTCEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO3/c1-11(12-6-4-3-5-7-12)17(20)21-14-8-13-9-16(19)15(10-14)18(13)2/h3-7,13-16,19H,1,8-10H2,2H3.
What are the key properties of (6-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 2-phenylprop-2-enoate?
(6-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 2-phenylprop-2-enoate has a molecular weight of 287.36 g/mol, XLogP of 1.84, 3 rotatable bonds, 1 hydrogen bond donors, and 4 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-phenylprop-2-enoate is sourced from PubChem (CID 91700478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).