(3S,4R)-6-benzhydryl-5-oxo-1-azabicyclo[2.2.2]octane-3-carboxylic acid

C21H21NO3 — CID 54299273

IUPAC(3S,4R)-6-benzhydryl-5-oxo-1-azabicyclo[2.2.2]octane-3-carboxylic acid
SMILESO=C(O)[C@@H]1CN2CC[C@H]1C(=O)C2C(c1ccccc1)c1ccccc1
InChIInChI=1S/C21H21NO3/c23-20-16-11-12-22(13-17(16)21(24)25)19(20)18(14-7-3-1-4-8-14)15-9-5-2-6-10-15/h1-10,16-19H,11-13H2,(H,24,25)/t16-,17-,19?/m1/s1
InChIKeySDAWSYFEVSZDEH-QNZPCDNOSA-N
MW335.40 g/mol
LogP2.79
Rot. Bonds4

About (3S,4R)-6-benzhydryl-5-oxo-1-azabicyclo[2.2.2]octane-3-carboxylic acid

(3S,4R)-6-benzhydryl-5-oxo-1-azabicyclo[2.2.2]octane-3-carboxylic acid (PubChem CID 54299273) has the molecular formula C21H21NO3 and a molecular weight of 335.40 g/mol. Its IUPAC name is (3S,4R)-6-benzhydryl-5-oxo-1-azabicyclo[2.2.2]octane-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4R)-6-benzhydryl-5-oxo-1-azabicyclo[2.2.2]octane-3-carboxylic acid
PubChem CID54299273
Molecular FormulaC21H21NO3
Molecular Weight335.40 g/mol
Exact Mass335.15
IUPAC Name(3S,4R)-6-benzhydryl-5-oxo-1-azabicyclo[2.2.2]octane-3-carboxylic acid
SMILESO=C(O)[C@@H]1CN2CC[C@H]1C(=O)C2C(c1ccccc1)c1ccccc1
InChIInChI=1S/C21H21NO3/c23-20-16-11-12-22(13-17(16)21(24)25)19(20)18(14-7-3-1-4-8-14)15-9-5-2-6-10-15/h1-10,16-19H,11-13H2,(H,24,25)/t16-,17-,19?/m1/s1
InChIKeySDAWSYFEVSZDEH-QNZPCDNOSA-N
XLogP2.79
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3S,4R)-6-benzhydryl-5-oxo-1-azabicyclo[2.2.2]octane-3-carboxylic acid with MolForge

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Related Compounds

2-benzhydryl-1-azabicyclo[2.2.1]heptan-3-one;molecular iodine
CID 162206182
(2S)-2-[(R)-(4-chlorophenyl)-phenylmethyl]-1-azabicyclo[2.2.2]octan-3-one
CID 129404690
methyl 4-[(3-oxo-1-azabicyclo[2.2.2]octan-2-yl)-phenylmethyl]benzoate
CID 54348412
(3S,7R)-10-benzhydryl-1-azatricyclo[5.3.1.03,8]undecan-9-one
CID 10382047
2-(1-phenylethyl)-1-azabicyclo[2.2.2]octan-3-one
CID 20762194
2-benzhydryl-1-azabicyclo[2.2.2]octane-3-carboxylic acid
CID 18921965
(3R,8S)-8-benzhydryl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine-3-carboxylic acid
CID 10385431
5-methyl-1-[(2S)-2-phenylpropanoyl]piperidine-3-carboxylic acid
CID 122117477
(2R)-1-[(1R)-1-phenylethyl]azetidine-2-carboxylic acid
CID 21308199
(3S,4R,5S,6R)-6-benzhydryl-5-[(3,5-difluorophenyl)methoxy]-1-azabicyclo[2.2.2]octane-3-carboxylic acid;hydrochloride
CID 139786560
2-methyl-1-[2-oxo-2-(1-phenylethylamino)ethyl]pyrrolidine-3-carboxylic acid
CID 79370399
6-benzhydryl-1-azabicyclo[2.2.2]octane-2-carboxylic acid
CID 18921964

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-6-benzhydryl-5-oxo-1-azabicyclo[2.2.2]octane-3-carboxylic acid?
The IUPAC name of (3S,4R)-6-benzhydryl-5-oxo-1-azabicyclo[2.2.2]octane-3-carboxylic acid (CID 54299273) is (3S,4R)-6-benzhydryl-5-oxo-1-azabicyclo[2.2.2]octane-3-carboxylic acid.
What is the SMILES notation for (3S,4R)-6-benzhydryl-5-oxo-1-azabicyclo[2.2.2]octane-3-carboxylic acid?
The canonical SMILES for (3S,4R)-6-benzhydryl-5-oxo-1-azabicyclo[2.2.2]octane-3-carboxylic acid is O=C(O)[C@@H]1CN2CC[C@H]1C(=O)C2C(c1ccccc1)c1ccccc1.
What is the InChIKey of (3S,4R)-6-benzhydryl-5-oxo-1-azabicyclo[2.2.2]octane-3-carboxylic acid?
The InChIKey is SDAWSYFEVSZDEH-QNZPCDNOSA-N. The full InChI is InChI=1S/C21H21NO3/c23-20-16-11-12-22(13-17(16)21(24)25)19(20)18(14-7-3-1-4-8-14)15-9-5-2-6-10-15/h1-10,16-19H,11-13H2,(H,24,25)/t16-,17-,19?/m1/s1.
What are the key properties of (3S,4R)-6-benzhydryl-5-oxo-1-azabicyclo[2.2.2]octane-3-carboxylic acid?
(3S,4R)-6-benzhydryl-5-oxo-1-azabicyclo[2.2.2]octane-3-carboxylic acid has a molecular weight of 335.40 g/mol, XLogP of 2.79, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-6-benzhydryl-5-oxo-1-azabicyclo[2.2.2]octane-3-carboxylic acid is sourced from PubChem (CID 54299273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).