(1R,3S,4R)-2-(2,2-diphenylacetyl)-5-phenylmethoxy-2-azabicyclo[2.2.2]octane-3-carboxylic acid

C29H29NO4 — CID 139526552

IUPAC(1R,3S,4R)-2-(2,2-diphenylacetyl)-5-phenylmethoxy-2-azabicyclo[2.2.2]octane-3-carboxylic acid
SMILESO=C(O)[C@@H]1[C@H]2CC[C@H](CC2OCc2ccccc2)N1C(=O)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C29H29NO4/c31-28(26(21-12-6-2-7-13-21)22-14-8-3-9-15-22)30-23-16-17-24(27(30)29(32)33)25(18-23)34-19-20-10-4-1-5-11-20/h1-15,23-27H,16-19H2,(H,32,33)/t23-,24+,25?,27+/m1/s1
InChIKeyBDWLJWPALGCSPZ-OLRFQMGUSA-N
MW455.55 g/mol
LogP4.87
Rot. Bonds7

About (1R,3S,4R)-2-(2,2-diphenylacetyl)-5-phenylmethoxy-2-azabicyclo[2.2.2]octane-3-carboxylic acid

(1R,3S,4R)-2-(2,2-diphenylacetyl)-5-phenylmethoxy-2-azabicyclo[2.2.2]octane-3-carboxylic acid (PubChem CID 139526552) has the molecular formula C29H29NO4 and a molecular weight of 455.55 g/mol. Its IUPAC name is (1R,3S,4R)-2-(2,2-diphenylacetyl)-5-phenylmethoxy-2-azabicyclo[2.2.2]octane-3-carboxylic acid.

Molecular Properties

Compound Name(1R,3S,4R)-2-(2,2-diphenylacetyl)-5-phenylmethoxy-2-azabicyclo[2.2.2]octane-3-carboxylic acid
PubChem CID139526552
Molecular FormulaC29H29NO4
Molecular Weight455.55 g/mol
Exact Mass455.21
IUPAC Name(1R,3S,4R)-2-(2,2-diphenylacetyl)-5-phenylmethoxy-2-azabicyclo[2.2.2]octane-3-carboxylic acid
SMILESO=C(O)[C@@H]1[C@H]2CC[C@H](CC2OCc2ccccc2)N1C(=O)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C29H29NO4/c31-28(26(21-12-6-2-7-13-21)22-14-8-3-9-15-22)30-23-16-17-24(27(30)29(32)33)25(18-23)34-19-20-10-4-1-5-11-20/h1-15,23-27H,16-19H2,(H,32,33)/t23-,24+,25?,27+/m1/s1
InChIKeyBDWLJWPALGCSPZ-OLRFQMGUSA-N
XLogP4.87
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.55
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (1R,3S,4R)-2-(2,2-diphenylacetyl)-5-phenylmethoxy-2-azabicyclo[2.2.2]octane-3-carboxylic acid with MolForge

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Related Compounds

(1R,3R,4R)-2-(2,2-diphenylacetyl)-5-phenylmethoxy-2-azabicyclo[2.2.2]octane-3-carboxylic acid
CID 175867549
1-[(1S,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-2,2-diphenylethanone
CID 98176888
3-phenylmethoxypyrrolidine-1,2-dicarboxylic acid
CID 175801457
methyl (1S,3S,4S)-5-phenylmethoxy-2-azabicyclo[2.2.2]octane-3-carboxylate
CID 139527063
4-hydroxy-3-phenylmethoxycyclohexane-1-carboxylic acid;4-methoxy-3-phenylmethoxycyclohexane-1-carboxylic acid
CID 91423827
[(1S,2S,3R,4S,5R,6S)-2,3,5-trihydroxy-4,6-bis(phenylmethoxy)cyclohexyl] 2,2-diphenylacetate
CID 101210423
(2R)-2-amino-1-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-2-phenylethanone
CID 55237223
benzyl (1S,2S,4R)-2-hydroxy-7-azabicyclo[2.2.1]heptane-7-carboxylate
CID 10610494
benzyl (1R,5R)-3-cyano-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 98043320
(1R,2R,3S,5S)-8-phenylmethoxycarbonyl-3-phenylmethoxycarbonyloxy-8-azabicyclo[3.2.1]octane-2-carboxylic acid
CID 11797331
trans-dimethyl (4S,5S)-4,5-bis(phenylmethoxy)cyclohexane-1,2-dicarboxylate
CID 11004179
(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-phenylmethoxypyrrolidine-2-carboxylic acid
CID 22840073

Frequently Asked Questions

What is the IUPAC name of (1R,3S,4R)-2-(2,2-diphenylacetyl)-5-phenylmethoxy-2-azabicyclo[2.2.2]octane-3-carboxylic acid?
The IUPAC name of (1R,3S,4R)-2-(2,2-diphenylacetyl)-5-phenylmethoxy-2-azabicyclo[2.2.2]octane-3-carboxylic acid (CID 139526552) is (1R,3S,4R)-2-(2,2-diphenylacetyl)-5-phenylmethoxy-2-azabicyclo[2.2.2]octane-3-carboxylic acid.
What is the SMILES notation for (1R,3S,4R)-2-(2,2-diphenylacetyl)-5-phenylmethoxy-2-azabicyclo[2.2.2]octane-3-carboxylic acid?
The canonical SMILES for (1R,3S,4R)-2-(2,2-diphenylacetyl)-5-phenylmethoxy-2-azabicyclo[2.2.2]octane-3-carboxylic acid is O=C(O)[C@@H]1[C@H]2CC[C@H](CC2OCc2ccccc2)N1C(=O)C(c1ccccc1)c1ccccc1.
What is the InChIKey of (1R,3S,4R)-2-(2,2-diphenylacetyl)-5-phenylmethoxy-2-azabicyclo[2.2.2]octane-3-carboxylic acid?
The InChIKey is BDWLJWPALGCSPZ-OLRFQMGUSA-N. The full InChI is InChI=1S/C29H29NO4/c31-28(26(21-12-6-2-7-13-21)22-14-8-3-9-15-22)30-23-16-17-24(27(30)29(32)33)25(18-23)34-19-20-10-4-1-5-11-20/h1-15,23-27H,16-19H2,(H,32,33)/t23-,24+,25?,27+/m1/s1.
What are the key properties of (1R,3S,4R)-2-(2,2-diphenylacetyl)-5-phenylmethoxy-2-azabicyclo[2.2.2]octane-3-carboxylic acid?
(1R,3S,4R)-2-(2,2-diphenylacetyl)-5-phenylmethoxy-2-azabicyclo[2.2.2]octane-3-carboxylic acid has a molecular weight of 455.55 g/mol, XLogP of 4.87, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,4R)-2-(2,2-diphenylacetyl)-5-phenylmethoxy-2-azabicyclo[2.2.2]octane-3-carboxylic acid is sourced from PubChem (CID 139526552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).