(1R,5S,7R)-3-benzyl-2-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carbonyl chloride

C13H12ClNO4 — CID 23643013

IUPAC(1R,5S,7R)-3-benzyl-2-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carbonyl chloride
SMILESO=C(Cl)[C@@H]1O[C@H]2CN(Cc3ccccc3)C(=O)[C@@H]1O2
InChIInChI=1S/C13H12ClNO4/c14-12(16)10-11-13(17)15(7-9(18-10)19-11)6-8-4-2-1-3-5-8/h1-5,9-11H,6-7H2/t9-,10-,11-/m1/s1
InChIKeyUREYGVVUZNIKKA-GMTAPVOTSA-N
MW281.69 g/mol
LogP0.90
Rot. Bonds3

About (1R,5S,7R)-3-benzyl-2-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carbonyl chloride

(1R,5S,7R)-3-benzyl-2-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carbonyl chloride (PubChem CID 23643013) has the molecular formula C13H12ClNO4 and a molecular weight of 281.69 g/mol. Its IUPAC name is (1R,5S,7R)-3-benzyl-2-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carbonyl chloride.

Molecular Properties

Compound Name(1R,5S,7R)-3-benzyl-2-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carbonyl chloride
PubChem CID23643013
Molecular FormulaC13H12ClNO4
Molecular Weight281.69 g/mol
Exact Mass281.05
IUPAC Name(1R,5S,7R)-3-benzyl-2-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carbonyl chloride
SMILESO=C(Cl)[C@@H]1O[C@H]2CN(Cc3ccccc3)C(=O)[C@@H]1O2
InChIInChI=1S/C13H12ClNO4/c14-12(16)10-11-13(17)15(7-9(18-10)19-11)6-8-4-2-1-3-5-8/h1-5,9-11H,6-7H2/t9-,10-,11-/m1/s1
InChIKeyUREYGVVUZNIKKA-GMTAPVOTSA-N
XLogP0.90
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.69
LogP ≤ 50.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1R,5S,7R)-3-benzyl-2-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carbonyl chloride with MolForge

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Related Compounds

(1-methylpyridin-1-ium-2-yl) (1R,5S,7R)-3-benzyl-2-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylate iodide
CID 23643315
3-acetyl-1-benzylazetidin-2-one
CID 13222627
(6R)-4-benzyl-2-hydroxy-6-phenylmorpholin-3-one
CID 101359131
methyl (1R,5S,7R)-3-benzyl-4-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylate
CID 71745940
1-benzyl-3-(benzylamino)azetidin-2-one
CID 86116144
(3R,4R)-1-benzyl-3-hydroxy-4-(hydroxymethyl)pyrrolidin-2-one
CID 11600997
2-benzyl-3a,6,7,7a-tetrahydro-3H-pyrano[3,4-c]pyrrole-1,4-dione
CID 139227598
methyl 1-benzyl-4-hydroxy-5-oxopyrrolidine-3-carboxylate
CID 74066079
(3S,4S)-3-amino-1-benzyl-4-(hydroxymethyl)pyrrolidin-2-one
CID 156784354
methyl (3S,4S)-1-benzyl-4-ethenyl-2-oxopyrrolidine-3-carboxylate
CID 10682701
1,6-dibenzyl-3-hydroxy-2,3,4,4a,5,7a-hexahydropyrrolo[3,4-b]pyridin-7-one
CID 134363462
(3S,4S)-1-benzyl-3-chloro-4-(chloromethyl)pyrrolidin-2-one
CID 101020826

Frequently Asked Questions

What is the IUPAC name of (1R,5S,7R)-3-benzyl-2-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carbonyl chloride?
The IUPAC name of (1R,5S,7R)-3-benzyl-2-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carbonyl chloride (CID 23643013) is (1R,5S,7R)-3-benzyl-2-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carbonyl chloride.
What is the SMILES notation for (1R,5S,7R)-3-benzyl-2-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carbonyl chloride?
The canonical SMILES for (1R,5S,7R)-3-benzyl-2-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carbonyl chloride is O=C(Cl)[C@@H]1O[C@H]2CN(Cc3ccccc3)C(=O)[C@@H]1O2.
What is the InChIKey of (1R,5S,7R)-3-benzyl-2-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carbonyl chloride?
The InChIKey is UREYGVVUZNIKKA-GMTAPVOTSA-N. The full InChI is InChI=1S/C13H12ClNO4/c14-12(16)10-11-13(17)15(7-9(18-10)19-11)6-8-4-2-1-3-5-8/h1-5,9-11H,6-7H2/t9-,10-,11-/m1/s1.
What are the key properties of (1R,5S,7R)-3-benzyl-2-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carbonyl chloride?
(1R,5S,7R)-3-benzyl-2-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carbonyl chloride has a molecular weight of 281.69 g/mol, XLogP of 0.90, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S,7R)-3-benzyl-2-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carbonyl chloride is sourced from PubChem (CID 23643013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).