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

C19H21FN2O4 — CID 123367816

IUPAC(2,5-dihydroxypyrrol-1-yl) (3S,5R)-3-(4-fluorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
SMILESCN1C2CC[C@@H]1C[C@H](c1ccc(F)cc1)C2C(=O)On1c(O)ccc1O
InChIInChI=1S/C19H21FN2O4/c1-21-13-6-7-15(21)18(14(10-13)11-2-4-12(20)5-3-11)19(25)26-22-16(23)8-9-17(22)24/h2-5,8-9,13-15,18,23-24H,6-7,10H2,1H3/t13-,14-,15?,18?/m1/s1
InChIKeyHZKVHFHUYPPVAS-VBCSKYIJSA-N
MW360.39 g/mol
LogP2.26
Rot. Bonds3

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

(2,5-dihydroxypyrrol-1-yl) (3S,5R)-3-(4-fluorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate (PubChem CID 123367816) has the molecular formula C19H21FN2O4 and a molecular weight of 360.39 g/mol. Its IUPAC name is (2,5-dihydroxypyrrol-1-yl) (3S,5R)-3-(4-fluorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate.

Molecular Properties

Compound Name(2,5-dihydroxypyrrol-1-yl) (3S,5R)-3-(4-fluorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
PubChem CID123367816
Molecular FormulaC19H21FN2O4
Molecular Weight360.39 g/mol
Exact Mass360.15
IUPAC Name(2,5-dihydroxypyrrol-1-yl) (3S,5R)-3-(4-fluorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
SMILESCN1C2CC[C@@H]1C[C@H](c1ccc(F)cc1)C2C(=O)On1c(O)ccc1O
InChIInChI=1S/C19H21FN2O4/c1-21-13-6-7-15(21)18(14(10-13)11-2-4-12(20)5-3-11)19(25)26-22-16(23)8-9-17(22)24/h2-5,8-9,13-15,18,23-24H,6-7,10H2,1H3/t13-,14-,15?,18?/m1/s1
InChIKeyHZKVHFHUYPPVAS-VBCSKYIJSA-N
XLogP2.26
TPSA74.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.39
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-(2,5-Dihydroxypyrrol-1-yl)-3-(3-fluoro-4-hydroxyphenyl)propanoic acid
CID 57183007
tert-butyl-[(2R)-4-(2,5-dihydroxypyrrol-1-yl)oxy-1-(2-fluorophenyl)-4-oxobutan-2-yl]carbamic acid
CID 91030864
(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

Frequently Asked Questions

What is the IUPAC name of (2,5-dihydroxypyrrol-1-yl) (3S,5R)-3-(4-fluorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate?
The IUPAC name of (2,5-dihydroxypyrrol-1-yl) (3S,5R)-3-(4-fluorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate (CID 123367816) is (2,5-dihydroxypyrrol-1-yl) (3S,5R)-3-(4-fluorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate.
What is the SMILES notation for (2,5-dihydroxypyrrol-1-yl) (3S,5R)-3-(4-fluorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate?
The canonical SMILES for (2,5-dihydroxypyrrol-1-yl) (3S,5R)-3-(4-fluorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate is CN1C2CC[C@@H]1C[C@H](c1ccc(F)cc1)C2C(=O)On1c(O)ccc1O.
What is the InChIKey of (2,5-dihydroxypyrrol-1-yl) (3S,5R)-3-(4-fluorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate?
The InChIKey is HZKVHFHUYPPVAS-VBCSKYIJSA-N. The full InChI is InChI=1S/C19H21FN2O4/c1-21-13-6-7-15(21)18(14(10-13)11-2-4-12(20)5-3-11)19(25)26-22-16(23)8-9-17(22)24/h2-5,8-9,13-15,18,23-24H,6-7,10H2,1H3/t13-,14-,15?,18?/m1/s1.
What are the key properties of (2,5-dihydroxypyrrol-1-yl) (3S,5R)-3-(4-fluorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate?
(2,5-dihydroxypyrrol-1-yl) (3S,5R)-3-(4-fluorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate has a molecular weight of 360.39 g/mol, XLogP of 2.26, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dihydroxypyrrol-1-yl) (3S,5R)-3-(4-fluorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate is sourced from PubChem (CID 123367816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).