(1S,4R,5R,7S)-3,4-dibenzyl-2-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylic acid

C20H19NO5 — CID 86287629

IUPAC(1S,4R,5R,7S)-3,4-dibenzyl-2-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylic acid
SMILESO=C(O)[C@H]1O[C@H]2O[C@@H]1C(=O)N(Cc1ccccc1)[C@@H]2Cc1ccccc1
InChIInChI=1S/C20H19NO5/c22-18-16-17(19(23)24)26-20(25-16)15(11-13-7-3-1-4-8-13)21(18)12-14-9-5-2-6-10-14/h1-10,15-17,20H,11-12H2,(H,23,24)/t15-,16+,17+,20-/m1/s1
InChIKeySEKGLVUAECPQQM-NHAYFPRASA-N
MW353.37 g/mol
LogP1.83
Rot. Bonds5

About (1S,4R,5R,7S)-3,4-dibenzyl-2-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylic acid

(1S,4R,5R,7S)-3,4-dibenzyl-2-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylic acid (PubChem CID 86287629) has the molecular formula C20H19NO5 and a molecular weight of 353.37 g/mol. Its IUPAC name is (1S,4R,5R,7S)-3,4-dibenzyl-2-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylic acid.

Molecular Properties

Compound Name(1S,4R,5R,7S)-3,4-dibenzyl-2-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylic acid
PubChem CID86287629
Molecular FormulaC20H19NO5
Molecular Weight353.37 g/mol
Exact Mass353.13
IUPAC Name(1S,4R,5R,7S)-3,4-dibenzyl-2-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylic acid
SMILESO=C(O)[C@H]1O[C@H]2O[C@@H]1C(=O)N(Cc1ccccc1)[C@@H]2Cc1ccccc1
InChIInChI=1S/C20H19NO5/c22-18-16-17(19(23)24)26-20(25-16)15(11-13-7-3-1-4-8-13)21(18)12-14-9-5-2-6-10-14/h1-10,15-17,20H,11-12H2,(H,23,24)/t15-,16+,17+,20-/m1/s1
InChIKeySEKGLVUAECPQQM-NHAYFPRASA-N
XLogP1.83
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.37
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S,4R,5R,7S)-3,4-dibenzyl-2-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylic acid?
The IUPAC name of (1S,4R,5R,7S)-3,4-dibenzyl-2-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylic acid (CID 86287629) is (1S,4R,5R,7S)-3,4-dibenzyl-2-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylic acid.
What is the SMILES notation for (1S,4R,5R,7S)-3,4-dibenzyl-2-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylic acid?
The canonical SMILES for (1S,4R,5R,7S)-3,4-dibenzyl-2-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylic acid is O=C(O)[C@H]1O[C@H]2O[C@@H]1C(=O)N(Cc1ccccc1)[C@@H]2Cc1ccccc1.
What is the InChIKey of (1S,4R,5R,7S)-3,4-dibenzyl-2-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylic acid?
The InChIKey is SEKGLVUAECPQQM-NHAYFPRASA-N. The full InChI is InChI=1S/C20H19NO5/c22-18-16-17(19(23)24)26-20(25-16)15(11-13-7-3-1-4-8-13)21(18)12-14-9-5-2-6-10-14/h1-10,15-17,20H,11-12H2,(H,23,24)/t15-,16+,17+,20-/m1/s1.
What are the key properties of (1S,4R,5R,7S)-3,4-dibenzyl-2-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylic acid?
(1S,4R,5R,7S)-3,4-dibenzyl-2-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylic acid has a molecular weight of 353.37 g/mol, XLogP of 1.83, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,5R,7S)-3,4-dibenzyl-2-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylic acid is sourced from PubChem (CID 86287629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).