(1R,5S,7R)-3-benzyl-7-(morpholine-4-carbonyl)-6,8-dioxa-3-azabicyclo[3.2.1]octan-2-one

C17H20N2O5 — CID 46229299

IUPAC(1R,5S,7R)-3-benzyl-7-(morpholine-4-carbonyl)-6,8-dioxa-3-azabicyclo[3.2.1]octan-2-one
SMILESO=C([C@@H]1O[C@H]2CN(Cc3ccccc3)C(=O)[C@@H]1O2)N1CCOCC1
InChIInChI=1S/C17H20N2O5/c20-16(18-6-8-22-9-7-18)14-15-17(21)19(11-13(23-14)24-15)10-12-4-2-1-3-5-12/h1-5,13-15H,6-11H2/t13-,14-,15-/m1/s1
InChIKeyZKVMEJZZTZTCKC-RBSFLKMASA-N
MW332.36 g/mol
LogP-0.00
Rot. Bonds3

About (1R,5S,7R)-3-benzyl-7-(morpholine-4-carbonyl)-6,8-dioxa-3-azabicyclo[3.2.1]octan-2-one

(1R,5S,7R)-3-benzyl-7-(morpholine-4-carbonyl)-6,8-dioxa-3-azabicyclo[3.2.1]octan-2-one (PubChem CID 46229299) has the molecular formula C17H20N2O5 and a molecular weight of 332.36 g/mol. Its IUPAC name is (1R,5S,7R)-3-benzyl-7-(morpholine-4-carbonyl)-6,8-dioxa-3-azabicyclo[3.2.1]octan-2-one.

Molecular Properties

Compound Name(1R,5S,7R)-3-benzyl-7-(morpholine-4-carbonyl)-6,8-dioxa-3-azabicyclo[3.2.1]octan-2-one
PubChem CID46229299
Molecular FormulaC17H20N2O5
Molecular Weight332.36 g/mol
Exact Mass332.14
IUPAC Name(1R,5S,7R)-3-benzyl-7-(morpholine-4-carbonyl)-6,8-dioxa-3-azabicyclo[3.2.1]octan-2-one
SMILESO=C([C@@H]1O[C@H]2CN(Cc3ccccc3)C(=O)[C@@H]1O2)N1CCOCC1
InChIInChI=1S/C17H20N2O5/c20-16(18-6-8-22-9-7-18)14-15-17(21)19(11-13(23-14)24-15)10-12-4-2-1-3-5-12/h1-5,13-15H,6-11H2/t13-,14-,15-/m1/s1
InChIKeyZKVMEJZZTZTCKC-RBSFLKMASA-N
XLogP-0.00
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.36
LogP ≤ 5-0.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1R,5S,7R)-3-benzyl-7-(morpholine-4-carbonyl)-6,8-dioxa-3-azabicyclo[3.2.1]octan-2-one?
The IUPAC name of (1R,5S,7R)-3-benzyl-7-(morpholine-4-carbonyl)-6,8-dioxa-3-azabicyclo[3.2.1]octan-2-one (CID 46229299) is (1R,5S,7R)-3-benzyl-7-(morpholine-4-carbonyl)-6,8-dioxa-3-azabicyclo[3.2.1]octan-2-one.
What is the SMILES notation for (1R,5S,7R)-3-benzyl-7-(morpholine-4-carbonyl)-6,8-dioxa-3-azabicyclo[3.2.1]octan-2-one?
The canonical SMILES for (1R,5S,7R)-3-benzyl-7-(morpholine-4-carbonyl)-6,8-dioxa-3-azabicyclo[3.2.1]octan-2-one is O=C([C@@H]1O[C@H]2CN(Cc3ccccc3)C(=O)[C@@H]1O2)N1CCOCC1.
What is the InChIKey of (1R,5S,7R)-3-benzyl-7-(morpholine-4-carbonyl)-6,8-dioxa-3-azabicyclo[3.2.1]octan-2-one?
The InChIKey is ZKVMEJZZTZTCKC-RBSFLKMASA-N. The full InChI is InChI=1S/C17H20N2O5/c20-16(18-6-8-22-9-7-18)14-15-17(21)19(11-13(23-14)24-15)10-12-4-2-1-3-5-12/h1-5,13-15H,6-11H2/t13-,14-,15-/m1/s1.
What are the key properties of (1R,5S,7R)-3-benzyl-7-(morpholine-4-carbonyl)-6,8-dioxa-3-azabicyclo[3.2.1]octan-2-one?
(1R,5S,7R)-3-benzyl-7-(morpholine-4-carbonyl)-6,8-dioxa-3-azabicyclo[3.2.1]octan-2-one has a molecular weight of 332.36 g/mol, XLogP of -0.00, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S,7R)-3-benzyl-7-(morpholine-4-carbonyl)-6,8-dioxa-3-azabicyclo[3.2.1]octan-2-one is sourced from PubChem (CID 46229299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).