(1R,5R,7R)-3-benzyl-N-[(1R)-2-hydroxy-1-phenylethyl]-2-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide

C21H22N2O5 — CID 46228966

IUPAC(1R,5R,7R)-3-benzyl-N-[(1R)-2-hydroxy-1-phenylethyl]-2-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide
SMILESO=C(N[C@@H](CO)c1ccccc1)[C@@H]1O[C@H]2CN(Cc3ccccc3)C(=O)[C@@H]1O2
InChIInChI=1S/C21H22N2O5/c24-13-16(15-9-5-2-6-10-15)22-20(25)18-19-21(26)23(12-17(27-18)28-19)11-14-7-3-1-4-8-14/h1-10,16-19,24H,11-13H2,(H,22,25)/t16-,17+,18+,19+/m0/s1
InChIKeyLMYWSXWPDVINEK-WJFTUGDTSA-N
MW382.42 g/mol
LogP0.99
Rot. Bonds6

About (1R,5R,7R)-3-benzyl-N-[(1R)-2-hydroxy-1-phenylethyl]-2-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide

(1R,5R,7R)-3-benzyl-N-[(1R)-2-hydroxy-1-phenylethyl]-2-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide (PubChem CID 46228966) has the molecular formula C21H22N2O5 and a molecular weight of 382.42 g/mol. Its IUPAC name is (1R,5R,7R)-3-benzyl-N-[(1R)-2-hydroxy-1-phenylethyl]-2-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide.

Molecular Properties

Compound Name(1R,5R,7R)-3-benzyl-N-[(1R)-2-hydroxy-1-phenylethyl]-2-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide
PubChem CID46228966
Molecular FormulaC21H22N2O5
Molecular Weight382.42 g/mol
Exact Mass382.15
IUPAC Name(1R,5R,7R)-3-benzyl-N-[(1R)-2-hydroxy-1-phenylethyl]-2-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide
SMILESO=C(N[C@@H](CO)c1ccccc1)[C@@H]1O[C@H]2CN(Cc3ccccc3)C(=O)[C@@H]1O2
InChIInChI=1S/C21H22N2O5/c24-13-16(15-9-5-2-6-10-15)22-20(25)18-19-21(26)23(12-17(27-18)28-19)11-14-7-3-1-4-8-14/h1-10,16-19,24H,11-13H2,(H,22,25)/t16-,17+,18+,19+/m0/s1
InChIKeyLMYWSXWPDVINEK-WJFTUGDTSA-N
XLogP0.99
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.42
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (1R,5R,7R)-3-benzyl-N-[(1R)-2-hydroxy-1-phenylethyl]-2-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,5R,7R)-3-benzyl-N-[(1R)-2-hydroxy-1-phenylethyl]-2-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide?
The IUPAC name of (1R,5R,7R)-3-benzyl-N-[(1R)-2-hydroxy-1-phenylethyl]-2-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide (CID 46228966) is (1R,5R,7R)-3-benzyl-N-[(1R)-2-hydroxy-1-phenylethyl]-2-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide.
What is the SMILES notation for (1R,5R,7R)-3-benzyl-N-[(1R)-2-hydroxy-1-phenylethyl]-2-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide?
The canonical SMILES for (1R,5R,7R)-3-benzyl-N-[(1R)-2-hydroxy-1-phenylethyl]-2-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide is O=C(N[C@@H](CO)c1ccccc1)[C@@H]1O[C@H]2CN(Cc3ccccc3)C(=O)[C@@H]1O2.
What is the InChIKey of (1R,5R,7R)-3-benzyl-N-[(1R)-2-hydroxy-1-phenylethyl]-2-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide?
The InChIKey is LMYWSXWPDVINEK-WJFTUGDTSA-N. The full InChI is InChI=1S/C21H22N2O5/c24-13-16(15-9-5-2-6-10-15)22-20(25)18-19-21(26)23(12-17(27-18)28-19)11-14-7-3-1-4-8-14/h1-10,16-19,24H,11-13H2,(H,22,25)/t16-,17+,18+,19+/m0/s1.
What are the key properties of (1R,5R,7R)-3-benzyl-N-[(1R)-2-hydroxy-1-phenylethyl]-2-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide?
(1R,5R,7R)-3-benzyl-N-[(1R)-2-hydroxy-1-phenylethyl]-2-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide has a molecular weight of 382.42 g/mol, XLogP of 0.99, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5R,7R)-3-benzyl-N-[(1R)-2-hydroxy-1-phenylethyl]-2-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide is sourced from PubChem (CID 46228966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).