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

C22H24N2O5 — CID 46228967

IUPAC(1R,5R,7R)-3-benzyl-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-2-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide
SMILESO=C(N[C@H](CO)Cc1ccccc1)[C@@H]1O[C@H]2CN(Cc3ccccc3)C(=O)[C@@H]1O2
InChIInChI=1S/C22H24N2O5/c25-14-17(11-15-7-3-1-4-8-15)23-21(26)19-20-22(27)24(13-18(28-19)29-20)12-16-9-5-2-6-10-16/h1-10,17-20,25H,11-14H2,(H,23,26)/t17-,18+,19+,20+/m0/s1
InChIKeyXGMMKMVJQGMNOA-MTQWCTHYSA-N
MW396.44 g/mol
LogP0.86
Rot. Bonds7

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

(1R,5R,7R)-3-benzyl-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-2-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide (PubChem CID 46228967) has the molecular formula C22H24N2O5 and a molecular weight of 396.44 g/mol. Its IUPAC name is (1R,5R,7R)-3-benzyl-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-2-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide.

Molecular Properties

Compound Name(1R,5R,7R)-3-benzyl-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-2-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide
PubChem CID46228967
Molecular FormulaC22H24N2O5
Molecular Weight396.44 g/mol
Exact Mass396.17
IUPAC Name(1R,5R,7R)-3-benzyl-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-2-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide
SMILESO=C(N[C@H](CO)Cc1ccccc1)[C@@H]1O[C@H]2CN(Cc3ccccc3)C(=O)[C@@H]1O2
InChIInChI=1S/C22H24N2O5/c25-14-17(11-15-7-3-1-4-8-15)23-21(26)19-20-22(27)24(13-18(28-19)29-20)12-16-9-5-2-6-10-16/h1-10,17-20,25H,11-14H2,(H,23,26)/t17-,18+,19+,20+/m0/s1
InChIKeyXGMMKMVJQGMNOA-MTQWCTHYSA-N
XLogP0.86
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.44
LogP ≤ 50.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (1R,5R,7R)-3-benzyl-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-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-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-2-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide?
The IUPAC name of (1R,5R,7R)-3-benzyl-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-2-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide (CID 46228967) is (1R,5R,7R)-3-benzyl-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-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-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-2-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide?
The canonical SMILES for (1R,5R,7R)-3-benzyl-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-2-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide is O=C(N[C@H](CO)Cc1ccccc1)[C@@H]1O[C@H]2CN(Cc3ccccc3)C(=O)[C@@H]1O2.
What is the InChIKey of (1R,5R,7R)-3-benzyl-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-2-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide?
The InChIKey is XGMMKMVJQGMNOA-MTQWCTHYSA-N. The full InChI is InChI=1S/C22H24N2O5/c25-14-17(11-15-7-3-1-4-8-15)23-21(26)19-20-22(27)24(13-18(28-19)29-20)12-16-9-5-2-6-10-16/h1-10,17-20,25H,11-14H2,(H,23,26)/t17-,18+,19+,20+/m0/s1.
What are the key properties of (1R,5R,7R)-3-benzyl-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-2-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide?
(1R,5R,7R)-3-benzyl-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-2-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide has a molecular weight of 396.44 g/mol, XLogP of 0.86, 7 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-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-2-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide is sourced from PubChem (CID 46228967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).