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

C18H24N2O4 — CID 46229061

IUPAC(1R,5R,7R)-3-benzyl-2-oxo-N-pentyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide
SMILESCCCCCNC(=O)[C@@H]1O[C@H]2CN(Cc3ccccc3)C(=O)[C@@H]1O2
InChIInChI=1S/C18H24N2O4/c1-2-3-7-10-19-17(21)15-16-18(22)20(12-14(23-15)24-16)11-13-8-5-4-6-9-13/h4-6,8-9,14-16H,2-3,7,10-12H2,1H3,(H,19,21)/t14-,15-,16-/m1/s1
InChIKeyLKBFWJVEBQLPGG-BZUAXINKSA-N
MW332.40 g/mol
LogP1.45
Rot. Bonds7

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

(1R,5R,7R)-3-benzyl-2-oxo-N-pentyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide (PubChem CID 46229061) has the molecular formula C18H24N2O4 and a molecular weight of 332.40 g/mol. Its IUPAC name is (1R,5R,7R)-3-benzyl-2-oxo-N-pentyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide.

Molecular Properties

Compound Name(1R,5R,7R)-3-benzyl-2-oxo-N-pentyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide
PubChem CID46229061
Molecular FormulaC18H24N2O4
Molecular Weight332.40 g/mol
Exact Mass332.17
IUPAC Name(1R,5R,7R)-3-benzyl-2-oxo-N-pentyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide
SMILESCCCCCNC(=O)[C@@H]1O[C@H]2CN(Cc3ccccc3)C(=O)[C@@H]1O2
InChIInChI=1S/C18H24N2O4/c1-2-3-7-10-19-17(21)15-16-18(22)20(12-14(23-15)24-16)11-13-8-5-4-6-9-13/h4-6,8-9,14-16H,2-3,7,10-12H2,1H3,(H,19,21)/t14-,15-,16-/m1/s1
InChIKeyLKBFWJVEBQLPGG-BZUAXINKSA-N
XLogP1.45
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 51.45
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-2-oxo-N-pentyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide?
The IUPAC name of (1R,5R,7R)-3-benzyl-2-oxo-N-pentyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide (CID 46229061) is (1R,5R,7R)-3-benzyl-2-oxo-N-pentyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide.
What is the SMILES notation for (1R,5R,7R)-3-benzyl-2-oxo-N-pentyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide?
The canonical SMILES for (1R,5R,7R)-3-benzyl-2-oxo-N-pentyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide is CCCCCNC(=O)[C@@H]1O[C@H]2CN(Cc3ccccc3)C(=O)[C@@H]1O2.
What is the InChIKey of (1R,5R,7R)-3-benzyl-2-oxo-N-pentyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide?
The InChIKey is LKBFWJVEBQLPGG-BZUAXINKSA-N. The full InChI is InChI=1S/C18H24N2O4/c1-2-3-7-10-19-17(21)15-16-18(22)20(12-14(23-15)24-16)11-13-8-5-4-6-9-13/h4-6,8-9,14-16H,2-3,7,10-12H2,1H3,(H,19,21)/t14-,15-,16-/m1/s1.
What are the key properties of (1R,5R,7R)-3-benzyl-2-oxo-N-pentyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide?
(1R,5R,7R)-3-benzyl-2-oxo-N-pentyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide has a molecular weight of 332.40 g/mol, XLogP of 1.45, 7 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-2-oxo-N-pentyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide is sourced from PubChem (CID 46229061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).