(1S,5S,7R)-3-[(4-phenylphenyl)methyl]-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylic acid

C19H19NO4 — CID 25263499

IUPAC(1S,5S,7R)-3-[(4-phenylphenyl)methyl]-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylic acid
SMILESO=C(O)[C@@H]1O[C@H]2CN(Cc3ccc(-c4ccccc4)cc3)C[C@@H]1O2
InChIInChI=1S/C19H19NO4/c21-19(22)18-16-11-20(12-17(23-16)24-18)10-13-6-8-15(9-7-13)14-4-2-1-3-5-14/h1-9,16-18H,10-12H2,(H,21,22)/t16-,17-,18+/m0/s1
InChIKeyRXKRHEWTKHWSRK-OKZBNKHCSA-N
MW325.36 g/mol
LogP2.36
Rot. Bonds4

About (1S,5S,7R)-3-[(4-phenylphenyl)methyl]-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylic acid

(1S,5S,7R)-3-[(4-phenylphenyl)methyl]-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylic acid (PubChem CID 25263499) has the molecular formula C19H19NO4 and a molecular weight of 325.36 g/mol. Its IUPAC name is (1S,5S,7R)-3-[(4-phenylphenyl)methyl]-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylic acid.

Molecular Properties

Compound Name(1S,5S,7R)-3-[(4-phenylphenyl)methyl]-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylic acid
PubChem CID25263499
Molecular FormulaC19H19NO4
Molecular Weight325.36 g/mol
Exact Mass325.13
IUPAC Name(1S,5S,7R)-3-[(4-phenylphenyl)methyl]-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylic acid
SMILESO=C(O)[C@@H]1O[C@H]2CN(Cc3ccc(-c4ccccc4)cc3)C[C@@H]1O2
InChIInChI=1S/C19H19NO4/c21-19(22)18-16-11-20(12-17(23-16)24-18)10-13-6-8-15(9-7-13)14-4-2-1-3-5-14/h1-9,16-18H,10-12H2,(H,21,22)/t16-,17-,18+/m0/s1
InChIKeyRXKRHEWTKHWSRK-OKZBNKHCSA-N
XLogP2.36
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.36
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S,5S,7R)-3-[(4-phenylphenyl)methyl]-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylic acid?
The IUPAC name of (1S,5S,7R)-3-[(4-phenylphenyl)methyl]-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylic acid (CID 25263499) is (1S,5S,7R)-3-[(4-phenylphenyl)methyl]-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylic acid.
What is the SMILES notation for (1S,5S,7R)-3-[(4-phenylphenyl)methyl]-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylic acid?
The canonical SMILES for (1S,5S,7R)-3-[(4-phenylphenyl)methyl]-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylic acid is O=C(O)[C@@H]1O[C@H]2CN(Cc3ccc(-c4ccccc4)cc3)C[C@@H]1O2.
What is the InChIKey of (1S,5S,7R)-3-[(4-phenylphenyl)methyl]-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylic acid?
The InChIKey is RXKRHEWTKHWSRK-OKZBNKHCSA-N. The full InChI is InChI=1S/C19H19NO4/c21-19(22)18-16-11-20(12-17(23-16)24-18)10-13-6-8-15(9-7-13)14-4-2-1-3-5-14/h1-9,16-18H,10-12H2,(H,21,22)/t16-,17-,18+/m0/s1.
What are the key properties of (1S,5S,7R)-3-[(4-phenylphenyl)methyl]-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylic acid?
(1S,5S,7R)-3-[(4-phenylphenyl)methyl]-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylic acid has a molecular weight of 325.36 g/mol, XLogP of 2.36, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S,7R)-3-[(4-phenylphenyl)methyl]-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylic acid is sourced from PubChem (CID 25263499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).