(1R,4S,5R,7R)-3,4-dibenzyl-N-butyl-2-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide

C24H28N2O4 — CID 46229123

IUPAC(1R,4S,5R,7R)-3,4-dibenzyl-N-butyl-2-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide
SMILESCCCCNC(=O)[C@@H]1O[C@@H]2O[C@H]1C(=O)N(Cc1ccccc1)[C@H]2Cc1ccccc1
InChIInChI=1S/C24H28N2O4/c1-2-3-14-25-22(27)20-21-23(28)26(16-18-12-8-5-9-13-18)19(24(29-20)30-21)15-17-10-6-4-7-11-17/h4-13,19-21,24H,2-3,14-16H2,1H3,(H,25,27)/t19-,20+,21+,24+/m0/s1
InChIKeyUQOOYKXHVGTCCC-FBHSLPMESA-N
MW408.50 g/mol
LogP2.67
Rot. Bonds8

About (1R,4S,5R,7R)-3,4-dibenzyl-N-butyl-2-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide

(1R,4S,5R,7R)-3,4-dibenzyl-N-butyl-2-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide (PubChem CID 46229123) has the molecular formula C24H28N2O4 and a molecular weight of 408.50 g/mol. Its IUPAC name is (1R,4S,5R,7R)-3,4-dibenzyl-N-butyl-2-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide.

Molecular Properties

Compound Name(1R,4S,5R,7R)-3,4-dibenzyl-N-butyl-2-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide
PubChem CID46229123
Molecular FormulaC24H28N2O4
Molecular Weight408.50 g/mol
Exact Mass408.20
IUPAC Name(1R,4S,5R,7R)-3,4-dibenzyl-N-butyl-2-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide
SMILESCCCCNC(=O)[C@@H]1O[C@@H]2O[C@H]1C(=O)N(Cc1ccccc1)[C@H]2Cc1ccccc1
InChIInChI=1S/C24H28N2O4/c1-2-3-14-25-22(27)20-21-23(28)26(16-18-12-8-5-9-13-18)19(24(29-20)30-21)15-17-10-6-4-7-11-17/h4-13,19-21,24H,2-3,14-16H2,1H3,(H,25,27)/t19-,20+,21+,24+/m0/s1
InChIKeyUQOOYKXHVGTCCC-FBHSLPMESA-N
XLogP2.67
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.50
LogP ≤ 52.67
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,4S,5R,7R)-3,4-dibenzyl-N-butyl-2-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide?
The IUPAC name of (1R,4S,5R,7R)-3,4-dibenzyl-N-butyl-2-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide (CID 46229123) is (1R,4S,5R,7R)-3,4-dibenzyl-N-butyl-2-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide.
What is the SMILES notation for (1R,4S,5R,7R)-3,4-dibenzyl-N-butyl-2-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide?
The canonical SMILES for (1R,4S,5R,7R)-3,4-dibenzyl-N-butyl-2-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide is CCCCNC(=O)[C@@H]1O[C@@H]2O[C@H]1C(=O)N(Cc1ccccc1)[C@H]2Cc1ccccc1.
What is the InChIKey of (1R,4S,5R,7R)-3,4-dibenzyl-N-butyl-2-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide?
The InChIKey is UQOOYKXHVGTCCC-FBHSLPMESA-N. The full InChI is InChI=1S/C24H28N2O4/c1-2-3-14-25-22(27)20-21-23(28)26(16-18-12-8-5-9-13-18)19(24(29-20)30-21)15-17-10-6-4-7-11-17/h4-13,19-21,24H,2-3,14-16H2,1H3,(H,25,27)/t19-,20+,21+,24+/m0/s1.
What are the key properties of (1R,4S,5R,7R)-3,4-dibenzyl-N-butyl-2-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide?
(1R,4S,5R,7R)-3,4-dibenzyl-N-butyl-2-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide has a molecular weight of 408.50 g/mol, XLogP of 2.67, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S,5R,7R)-3,4-dibenzyl-N-butyl-2-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide is sourced from PubChem (CID 46229123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).