(2,5-dihydroxypyrrol-1-yl) (1R,2R,3S,5S)-4-benzoyl-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate

C20H22N2O6 — CID 54403343

IUPAC(2,5-dihydroxypyrrol-1-yl) (1R,2R,3S,5S)-4-benzoyl-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
SMILESCN1[C@@H]2CC[C@H]1C(C(=O)c1ccccc1)[C@H](O)[C@@H]2C(=O)On1c(O)ccc1O
InChIInChI=1S/C20H22N2O6/c1-21-12-7-8-13(21)17(20(27)28-22-14(23)9-10-15(22)24)19(26)16(12)18(25)11-5-3-2-4-6-11/h2-6,9-10,12-13,16-17,19,23-24,26H,7-8H2,1H3/t12-,13+,16?,17+,19-/m0/s1
InChIKeyVOZHOZGKTASTFV-OLABERAPSA-N
MW386.40 g/mol
LogP0.81
Rot. Bonds4

About (2,5-dihydroxypyrrol-1-yl) (1R,2R,3S,5S)-4-benzoyl-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate

(2,5-dihydroxypyrrol-1-yl) (1R,2R,3S,5S)-4-benzoyl-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate (PubChem CID 54403343) has the molecular formula C20H22N2O6 and a molecular weight of 386.40 g/mol. Its IUPAC name is (2,5-dihydroxypyrrol-1-yl) (1R,2R,3S,5S)-4-benzoyl-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate.

Molecular Properties

Compound Name(2,5-dihydroxypyrrol-1-yl) (1R,2R,3S,5S)-4-benzoyl-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
PubChem CID54403343
Molecular FormulaC20H22N2O6
Molecular Weight386.40 g/mol
Exact Mass386.15
IUPAC Name(2,5-dihydroxypyrrol-1-yl) (1R,2R,3S,5S)-4-benzoyl-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
SMILESCN1[C@@H]2CC[C@H]1C(C(=O)c1ccccc1)[C@H](O)[C@@H]2C(=O)On1c(O)ccc1O
InChIInChI=1S/C20H22N2O6/c1-21-12-7-8-13(21)17(20(27)28-22-14(23)9-10-15(22)24)19(26)16(12)18(25)11-5-3-2-4-6-11/h2-6,9-10,12-13,16-17,19,23-24,26H,7-8H2,1H3/t12-,13+,16?,17+,19-/m0/s1
InChIKeyVOZHOZGKTASTFV-OLABERAPSA-N
XLogP0.81
TPSA112.23 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.40
LogP ≤ 50.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (2,5-dihydroxypyrrol-1-yl) (1R,2R,3S,5S)-4-benzoyl-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate with MolForge

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Related Compounds

(2,5-dihydroxypyrrol-1-yl) (3S,5R)-3-(4-fluorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 123367816

Frequently Asked Questions

What is the IUPAC name of (2,5-dihydroxypyrrol-1-yl) (1R,2R,3S,5S)-4-benzoyl-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate?
The IUPAC name of (2,5-dihydroxypyrrol-1-yl) (1R,2R,3S,5S)-4-benzoyl-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate (CID 54403343) is (2,5-dihydroxypyrrol-1-yl) (1R,2R,3S,5S)-4-benzoyl-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate.
What is the SMILES notation for (2,5-dihydroxypyrrol-1-yl) (1R,2R,3S,5S)-4-benzoyl-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate?
The canonical SMILES for (2,5-dihydroxypyrrol-1-yl) (1R,2R,3S,5S)-4-benzoyl-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate is CN1[C@@H]2CC[C@H]1C(C(=O)c1ccccc1)[C@H](O)[C@@H]2C(=O)On1c(O)ccc1O.
What is the InChIKey of (2,5-dihydroxypyrrol-1-yl) (1R,2R,3S,5S)-4-benzoyl-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate?
The InChIKey is VOZHOZGKTASTFV-OLABERAPSA-N. The full InChI is InChI=1S/C20H22N2O6/c1-21-12-7-8-13(21)17(20(27)28-22-14(23)9-10-15(22)24)19(26)16(12)18(25)11-5-3-2-4-6-11/h2-6,9-10,12-13,16-17,19,23-24,26H,7-8H2,1H3/t12-,13+,16?,17+,19-/m0/s1.
What are the key properties of (2,5-dihydroxypyrrol-1-yl) (1R,2R,3S,5S)-4-benzoyl-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate?
(2,5-dihydroxypyrrol-1-yl) (1R,2R,3S,5S)-4-benzoyl-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate has a molecular weight of 386.40 g/mol, XLogP of 0.81, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dihydroxypyrrol-1-yl) (1R,2R,3S,5S)-4-benzoyl-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate is sourced from PubChem (CID 54403343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).