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

C17H22N2O4 — CID 46229035

IUPAC(1R,5R,7R)-3-benzyl-N-butyl-2-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide
SMILESCCCCNC(=O)[C@@H]1O[C@H]2CN(Cc3ccccc3)C(=O)[C@@H]1O2
InChIInChI=1S/C17H22N2O4/c1-2-3-9-18-16(20)14-15-17(21)19(11-13(22-14)23-15)10-12-7-5-4-6-8-12/h4-8,13-15H,2-3,9-11H2,1H3,(H,18,20)/t13-,14-,15-/m1/s1
InChIKeyJGNYNLHEUKHPPW-RBSFLKMASA-N
MW318.37 g/mol
LogP1.06
Rot. Bonds6

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

(1R,5R,7R)-3-benzyl-N-butyl-2-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide (PubChem CID 46229035) has the molecular formula C17H22N2O4 and a molecular weight of 318.37 g/mol. Its IUPAC name is (1R,5R,7R)-3-benzyl-N-butyl-2-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide.

Molecular Properties

Compound Name(1R,5R,7R)-3-benzyl-N-butyl-2-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide
PubChem CID46229035
Molecular FormulaC17H22N2O4
Molecular Weight318.37 g/mol
Exact Mass318.16
IUPAC Name(1R,5R,7R)-3-benzyl-N-butyl-2-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide
SMILESCCCCNC(=O)[C@@H]1O[C@H]2CN(Cc3ccccc3)C(=O)[C@@H]1O2
InChIInChI=1S/C17H22N2O4/c1-2-3-9-18-16(20)14-15-17(21)19(11-13(22-14)23-15)10-12-7-5-4-6-8-12/h4-8,13-15H,2-3,9-11H2,1H3,(H,18,20)/t13-,14-,15-/m1/s1
InChIKeyJGNYNLHEUKHPPW-RBSFLKMASA-N
XLogP1.06
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,5R,7R)-3-benzyl-N-butyl-2-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide?
The IUPAC name of (1R,5R,7R)-3-benzyl-N-butyl-2-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide (CID 46229035) is (1R,5R,7R)-3-benzyl-N-butyl-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-butyl-2-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide?
The canonical SMILES for (1R,5R,7R)-3-benzyl-N-butyl-2-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide is CCCCNC(=O)[C@@H]1O[C@H]2CN(Cc3ccccc3)C(=O)[C@@H]1O2.
What is the InChIKey of (1R,5R,7R)-3-benzyl-N-butyl-2-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide?
The InChIKey is JGNYNLHEUKHPPW-RBSFLKMASA-N. The full InChI is InChI=1S/C17H22N2O4/c1-2-3-9-18-16(20)14-15-17(21)19(11-13(22-14)23-15)10-12-7-5-4-6-8-12/h4-8,13-15H,2-3,9-11H2,1H3,(H,18,20)/t13-,14-,15-/m1/s1.
What are the key properties of (1R,5R,7R)-3-benzyl-N-butyl-2-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide?
(1R,5R,7R)-3-benzyl-N-butyl-2-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide has a molecular weight of 318.37 g/mol, XLogP of 1.06, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5R,7R)-3-benzyl-N-butyl-2-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide is sourced from PubChem (CID 46229035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).