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

C18H22N2O4 — CID 46228982

IUPAC(1R,5R,7S)-3-benzyl-7-(piperidine-1-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)N1CCCCC1
InChIInChI=1S/C18H22N2O4/c21-17(19-9-5-2-6-10-19)15-16-18(22)20(12-14(23-15)24-16)11-13-7-3-1-4-8-13/h1,3-4,7-8,14-16H,2,5-6,9-12H2/t14-,15+,16-/m1/s1
InChIKeyBKJXHTXGHDYMGI-OWCLPIDISA-N
MW330.38 g/mol
LogP1.15
Rot. Bonds3

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

(1R,5R,7S)-3-benzyl-7-(piperidine-1-carbonyl)-6,8-dioxa-3-azabicyclo[3.2.1]octan-2-one (PubChem CID 46228982) has the molecular formula C18H22N2O4 and a molecular weight of 330.38 g/mol. Its IUPAC name is (1R,5R,7S)-3-benzyl-7-(piperidine-1-carbonyl)-6,8-dioxa-3-azabicyclo[3.2.1]octan-2-one.

Molecular Properties

Compound Name(1R,5R,7S)-3-benzyl-7-(piperidine-1-carbonyl)-6,8-dioxa-3-azabicyclo[3.2.1]octan-2-one
PubChem CID46228982
Molecular FormulaC18H22N2O4
Molecular Weight330.38 g/mol
Exact Mass330.16
IUPAC Name(1R,5R,7S)-3-benzyl-7-(piperidine-1-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)N1CCCCC1
InChIInChI=1S/C18H22N2O4/c21-17(19-9-5-2-6-10-19)15-16-18(22)20(12-14(23-15)24-16)11-13-7-3-1-4-8-13/h1,3-4,7-8,14-16H,2,5-6,9-12H2/t14-,15+,16-/m1/s1
InChIKeyBKJXHTXGHDYMGI-OWCLPIDISA-N
XLogP1.15
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.38
LogP ≤ 51.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1R,5R,7S)-3-benzyl-7-(piperidine-1-carbonyl)-6,8-dioxa-3-azabicyclo[3.2.1]octan-2-one?
The IUPAC name of (1R,5R,7S)-3-benzyl-7-(piperidine-1-carbonyl)-6,8-dioxa-3-azabicyclo[3.2.1]octan-2-one (CID 46228982) is (1R,5R,7S)-3-benzyl-7-(piperidine-1-carbonyl)-6,8-dioxa-3-azabicyclo[3.2.1]octan-2-one.
What is the SMILES notation for (1R,5R,7S)-3-benzyl-7-(piperidine-1-carbonyl)-6,8-dioxa-3-azabicyclo[3.2.1]octan-2-one?
The canonical SMILES for (1R,5R,7S)-3-benzyl-7-(piperidine-1-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)N1CCCCC1.
What is the InChIKey of (1R,5R,7S)-3-benzyl-7-(piperidine-1-carbonyl)-6,8-dioxa-3-azabicyclo[3.2.1]octan-2-one?
The InChIKey is BKJXHTXGHDYMGI-OWCLPIDISA-N. The full InChI is InChI=1S/C18H22N2O4/c21-17(19-9-5-2-6-10-19)15-16-18(22)20(12-14(23-15)24-16)11-13-7-3-1-4-8-13/h1,3-4,7-8,14-16H,2,5-6,9-12H2/t14-,15+,16-/m1/s1.
What are the key properties of (1R,5R,7S)-3-benzyl-7-(piperidine-1-carbonyl)-6,8-dioxa-3-azabicyclo[3.2.1]octan-2-one?
(1R,5R,7S)-3-benzyl-7-(piperidine-1-carbonyl)-6,8-dioxa-3-azabicyclo[3.2.1]octan-2-one has a molecular weight of 330.38 g/mol, XLogP of 1.15, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5R,7S)-3-benzyl-7-(piperidine-1-carbonyl)-6,8-dioxa-3-azabicyclo[3.2.1]octan-2-one is sourced from PubChem (CID 46228982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).