(1R,2S,5S)-8-(2,2-diphenylacetyl)-3-phenoxycarbonyl-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid

C28H26N2O5 — CID 139526529

IUPAC(1R,2S,5S)-8-(2,2-diphenylacetyl)-3-phenoxycarbonyl-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid
SMILESO=C(O)[C@@H]1[C@H]2CC[C@@H](CN1C(=O)Oc1ccccc1)N2C(=O)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C28H26N2O5/c31-26(24(19-10-4-1-5-11-19)20-12-6-2-7-13-20)30-21-16-17-23(30)25(27(32)33)29(18-21)28(34)35-22-14-8-3-9-15-22/h1-15,21,23-25H,16-18H2,(H,32,33)/t21-,23+,25-/m0/s1
InChIKeyOBMWFBJUWVZTDI-PWWKTKHKSA-N
MW470.53 g/mol
LogP4.15
Rot. Bonds5

About (1R,2S,5S)-8-(2,2-diphenylacetyl)-3-phenoxycarbonyl-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid

(1R,2S,5S)-8-(2,2-diphenylacetyl)-3-phenoxycarbonyl-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid (PubChem CID 139526529) has the molecular formula C28H26N2O5 and a molecular weight of 470.53 g/mol. Its IUPAC name is (1R,2S,5S)-8-(2,2-diphenylacetyl)-3-phenoxycarbonyl-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid.

Molecular Properties

Compound Name(1R,2S,5S)-8-(2,2-diphenylacetyl)-3-phenoxycarbonyl-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid
PubChem CID139526529
Molecular FormulaC28H26N2O5
Molecular Weight470.53 g/mol
Exact Mass470.18
IUPAC Name(1R,2S,5S)-8-(2,2-diphenylacetyl)-3-phenoxycarbonyl-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid
SMILESO=C(O)[C@@H]1[C@H]2CC[C@@H](CN1C(=O)Oc1ccccc1)N2C(=O)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C28H26N2O5/c31-26(24(19-10-4-1-5-11-19)20-12-6-2-7-13-20)30-21-16-17-23(30)25(27(32)33)29(18-21)28(34)35-22-14-8-3-9-15-22/h1-15,21,23-25H,16-18H2,(H,32,33)/t21-,23+,25-/m0/s1
InChIKeyOBMWFBJUWVZTDI-PWWKTKHKSA-N
XLogP4.15
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.53
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,5S)-8-(2,2-diphenylacetyl)-3-phenoxycarbonyl-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid?
The IUPAC name of (1R,2S,5S)-8-(2,2-diphenylacetyl)-3-phenoxycarbonyl-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid (CID 139526529) is (1R,2S,5S)-8-(2,2-diphenylacetyl)-3-phenoxycarbonyl-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid.
What is the SMILES notation for (1R,2S,5S)-8-(2,2-diphenylacetyl)-3-phenoxycarbonyl-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid?
The canonical SMILES for (1R,2S,5S)-8-(2,2-diphenylacetyl)-3-phenoxycarbonyl-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid is O=C(O)[C@@H]1[C@H]2CC[C@@H](CN1C(=O)Oc1ccccc1)N2C(=O)C(c1ccccc1)c1ccccc1.
What is the InChIKey of (1R,2S,5S)-8-(2,2-diphenylacetyl)-3-phenoxycarbonyl-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid?
The InChIKey is OBMWFBJUWVZTDI-PWWKTKHKSA-N. The full InChI is InChI=1S/C28H26N2O5/c31-26(24(19-10-4-1-5-11-19)20-12-6-2-7-13-20)30-21-16-17-23(30)25(27(32)33)29(18-21)28(34)35-22-14-8-3-9-15-22/h1-15,21,23-25H,16-18H2,(H,32,33)/t21-,23+,25-/m0/s1.
What are the key properties of (1R,2S,5S)-8-(2,2-diphenylacetyl)-3-phenoxycarbonyl-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid?
(1R,2S,5S)-8-(2,2-diphenylacetyl)-3-phenoxycarbonyl-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid has a molecular weight of 470.53 g/mol, XLogP of 4.15, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5S)-8-(2,2-diphenylacetyl)-3-phenoxycarbonyl-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid is sourced from PubChem (CID 139526529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).