(1R,2R,3S,5S)-3-(2,3,4,5,6-pentadeuteriobenzoyl)oxy-8-(trideuteriomethyl)-8-azabicyclo[3.2.1]octane-2-carboxylic acid

C16H19NO4 — CID 129318252

IUPAC(1R,2R,3S,5S)-3-(2,3,4,5,6-pentadeuteriobenzoyl)oxy-8-(trideuteriomethyl)-8-azabicyclo[3.2.1]octane-2-carboxylic acid
SMILES[2H]c1c([2H])c([2H])c(C(=O)O[C@H]2C[C@@H]3CC[C@H]([C@H]2C(=O)O)N3C([2H])([2H])[2H])c([2H])c1[2H]
InChIInChI=1S/C16H19NO4/c1-17-11-7-8-12(17)14(15(18)19)13(9-11)21-16(20)10-5-3-2-4-6-10/h2-6,11-14H,7-9H2,1H3,(H,18,19)/t11-,12+,13-,14+/m0/s1/i1D3,2D,3D,4D,5D,6D
InChIKeyGVGYEFKIHJTNQZ-NZWMRTFUSA-N
MW297.38 g/mol
LogP1.78
Rot. Bonds4

About (1R,2R,3S,5S)-3-(2,3,4,5,6-pentadeuteriobenzoyl)oxy-8-(trideuteriomethyl)-8-azabicyclo[3.2.1]octane-2-carboxylic acid

(1R,2R,3S,5S)-3-(2,3,4,5,6-pentadeuteriobenzoyl)oxy-8-(trideuteriomethyl)-8-azabicyclo[3.2.1]octane-2-carboxylic acid (PubChem CID 129318252) has the molecular formula C16H19NO4 and a molecular weight of 297.38 g/mol. Its IUPAC name is (1R,2R,3S,5S)-3-(2,3,4,5,6-pentadeuteriobenzoyl)oxy-8-(trideuteriomethyl)-8-azabicyclo[3.2.1]octane-2-carboxylic acid.

Molecular Properties

Compound Name(1R,2R,3S,5S)-3-(2,3,4,5,6-pentadeuteriobenzoyl)oxy-8-(trideuteriomethyl)-8-azabicyclo[3.2.1]octane-2-carboxylic acid
PubChem CID129318252
Molecular FormulaC16H19NO4
Molecular Weight297.38 g/mol
Exact Mass297.18
IUPAC Name(1R,2R,3S,5S)-3-(2,3,4,5,6-pentadeuteriobenzoyl)oxy-8-(trideuteriomethyl)-8-azabicyclo[3.2.1]octane-2-carboxylic acid
SMILES[2H]c1c([2H])c([2H])c(C(=O)O[C@H]2C[C@@H]3CC[C@H]([C@H]2C(=O)O)N3C([2H])([2H])[2H])c([2H])c1[2H]
InChIInChI=1S/C16H19NO4/c1-17-11-7-8-12(17)14(15(18)19)13(9-11)21-16(20)10-5-3-2-4-6-10/h2-6,11-14H,7-9H2,1H3,(H,18,19)/t11-,12+,13-,14+/m0/s1/i1D3,2D,3D,4D,5D,6D
InChIKeyGVGYEFKIHJTNQZ-NZWMRTFUSA-N
XLogP1.78
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1R,2R,3S,5S)-3-(2,3,4,5,6-pentadeuteriobenzoyl)oxy-8-(trideuteriomethyl)-8-azabicyclo[3.2.1]octane-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,3S,5S)-3-(2,3,4,5,6-pentadeuteriobenzoyl)oxy-8-(trideuteriomethyl)-8-azabicyclo[3.2.1]octane-2-carboxylic acid?
The IUPAC name of (1R,2R,3S,5S)-3-(2,3,4,5,6-pentadeuteriobenzoyl)oxy-8-(trideuteriomethyl)-8-azabicyclo[3.2.1]octane-2-carboxylic acid (CID 129318252) is (1R,2R,3S,5S)-3-(2,3,4,5,6-pentadeuteriobenzoyl)oxy-8-(trideuteriomethyl)-8-azabicyclo[3.2.1]octane-2-carboxylic acid.
What is the SMILES notation for (1R,2R,3S,5S)-3-(2,3,4,5,6-pentadeuteriobenzoyl)oxy-8-(trideuteriomethyl)-8-azabicyclo[3.2.1]octane-2-carboxylic acid?
The canonical SMILES for (1R,2R,3S,5S)-3-(2,3,4,5,6-pentadeuteriobenzoyl)oxy-8-(trideuteriomethyl)-8-azabicyclo[3.2.1]octane-2-carboxylic acid is [2H]c1c([2H])c([2H])c(C(=O)O[C@H]2C[C@@H]3CC[C@H]([C@H]2C(=O)O)N3C([2H])([2H])[2H])c([2H])c1[2H].
What is the InChIKey of (1R,2R,3S,5S)-3-(2,3,4,5,6-pentadeuteriobenzoyl)oxy-8-(trideuteriomethyl)-8-azabicyclo[3.2.1]octane-2-carboxylic acid?
The InChIKey is GVGYEFKIHJTNQZ-NZWMRTFUSA-N. The full InChI is InChI=1S/C16H19NO4/c1-17-11-7-8-12(17)14(15(18)19)13(9-11)21-16(20)10-5-3-2-4-6-10/h2-6,11-14H,7-9H2,1H3,(H,18,19)/t11-,12+,13-,14+/m0/s1/i1D3,2D,3D,4D,5D,6D.
What are the key properties of (1R,2R,3S,5S)-3-(2,3,4,5,6-pentadeuteriobenzoyl)oxy-8-(trideuteriomethyl)-8-azabicyclo[3.2.1]octane-2-carboxylic acid?
(1R,2R,3S,5S)-3-(2,3,4,5,6-pentadeuteriobenzoyl)oxy-8-(trideuteriomethyl)-8-azabicyclo[3.2.1]octane-2-carboxylic acid has a molecular weight of 297.38 g/mol, XLogP of 1.78, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3S,5S)-3-(2,3,4,5,6-pentadeuteriobenzoyl)oxy-8-(trideuteriomethyl)-8-azabicyclo[3.2.1]octane-2-carboxylic acid is sourced from PubChem (CID 129318252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).