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

C23H22N2O4 — CID 46229122

IUPAC(1R,4S,5R,7R)-3,4-dibenzyl-2-oxo-N-prop-2-ynyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide
SMILESC#CCNC(=O)[C@@H]1O[C@@H]2O[C@H]1C(=O)N(Cc1ccccc1)[C@H]2Cc1ccccc1
InChIInChI=1S/C23H22N2O4/c1-2-13-24-21(26)19-20-22(27)25(15-17-11-7-4-8-12-17)18(23(28-19)29-20)14-16-9-5-3-6-10-16/h1,3-12,18-20,23H,13-15H2,(H,24,26)/t18-,19+,20+,23+/m0/s1
InChIKeyQIIIZTQXMHEZFL-DZCCDHAISA-N
MW390.44 g/mol
LogP1.50
Rot. Bonds6

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

(1R,4S,5R,7R)-3,4-dibenzyl-2-oxo-N-prop-2-ynyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide (PubChem CID 46229122) has the molecular formula C23H22N2O4 and a molecular weight of 390.44 g/mol. Its IUPAC name is (1R,4S,5R,7R)-3,4-dibenzyl-2-oxo-N-prop-2-ynyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide.

Molecular Properties

Compound Name(1R,4S,5R,7R)-3,4-dibenzyl-2-oxo-N-prop-2-ynyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide
PubChem CID46229122
Molecular FormulaC23H22N2O4
Molecular Weight390.44 g/mol
Exact Mass390.16
IUPAC Name(1R,4S,5R,7R)-3,4-dibenzyl-2-oxo-N-prop-2-ynyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide
SMILESC#CCNC(=O)[C@@H]1O[C@@H]2O[C@H]1C(=O)N(Cc1ccccc1)[C@H]2Cc1ccccc1
InChIInChI=1S/C23H22N2O4/c1-2-13-24-21(26)19-20-22(27)25(15-17-11-7-4-8-12-17)18(23(28-19)29-20)14-16-9-5-3-6-10-16/h1,3-12,18-20,23H,13-15H2,(H,24,26)/t18-,19+,20+,23+/m0/s1
InChIKeyQIIIZTQXMHEZFL-DZCCDHAISA-N
XLogP1.50
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.44
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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Launch Full Analysis

Related Compounds

methyl (1R,4S,5S,7R)-3-benzyl-4-(hydroxymethyl)-2-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylate
CID 11098837
(1R,4R,5R,7R)-3,4-dibenzyl-7-(morpholine-4-carbonyl)-6,8-dioxa-3-azabicyclo[3.2.1]octan-2-one
CID 118705645
(2S)-2,6-diaminohexanoic acid;3,4-dibenzyl-2-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylic acid
CID 175888836
1-benzyl-2-oxo-N-prop-2-ynylimidazolidine-4-carboxamide
CID 134796340
(1S,2S,5R,6R)-2,3,5-tribenzyl-7-oxa-3-azabicyclo[4.1.0]heptan-4-one
CID 11728700
3,4-dibenzyl-N-[6-[(3,4-dibenzyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carbonyl)amino]hexyl]-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide
CID 10078842
methyl (1S,2R,5R,7R)-3-benzyl-2-methyl-4-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylate
CID 71747896
methyl (1S,2S,5R,7R)-3-benzyl-2-methyl-4-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylate
CID 71747894
(4S,5S)-4-N,5-N,1,3-tetrabenzyl-2-oxoimidazolidine-4,5-dicarboxamide
CID 98456274
(3R,4S,5R)-1-benzyl-3,4-dihydroxy-5-[(4-methoxyphenyl)methyl]pyrrolidin-2-one
CID 10881978
1-benzyl-N-prop-2-ynylindole-3-carboxamide
CID 32985636
methyl (1R,5S,7R)-3-benzyl-2-methylidene-4-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylate
CID 71746843

Frequently Asked Questions

What is the IUPAC name of (1R,4S,5R,7R)-3,4-dibenzyl-2-oxo-N-prop-2-ynyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide?
The IUPAC name of (1R,4S,5R,7R)-3,4-dibenzyl-2-oxo-N-prop-2-ynyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide (CID 46229122) is (1R,4S,5R,7R)-3,4-dibenzyl-2-oxo-N-prop-2-ynyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide.
What is the SMILES notation for (1R,4S,5R,7R)-3,4-dibenzyl-2-oxo-N-prop-2-ynyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide?
The canonical SMILES for (1R,4S,5R,7R)-3,4-dibenzyl-2-oxo-N-prop-2-ynyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide is C#CCNC(=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-2-oxo-N-prop-2-ynyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide?
The InChIKey is QIIIZTQXMHEZFL-DZCCDHAISA-N. The full InChI is InChI=1S/C23H22N2O4/c1-2-13-24-21(26)19-20-22(27)25(15-17-11-7-4-8-12-17)18(23(28-19)29-20)14-16-9-5-3-6-10-16/h1,3-12,18-20,23H,13-15H2,(H,24,26)/t18-,19+,20+,23+/m0/s1.
What are the key properties of (1R,4S,5R,7R)-3,4-dibenzyl-2-oxo-N-prop-2-ynyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide?
(1R,4S,5R,7R)-3,4-dibenzyl-2-oxo-N-prop-2-ynyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide has a molecular weight of 390.44 g/mol, XLogP of 1.50, 6 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-2-oxo-N-prop-2-ynyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide is sourced from PubChem (CID 46229122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).