tert-butyl (3R)-3-[hydroxy-[5-[2-methoxy-4-(trifluoromethyl)phenyl]-4-methylfuran-2-yl]methyl]pyrrolidine-1-carboxylate

C23H28F3NO5 — CID 169066791

IUPACtert-butyl (3R)-3-[hydroxy-[5-[2-methoxy-4-(trifluoromethyl)phenyl]-4-methylfuran-2-yl]methyl]pyrrolidine-1-carboxylate
SMILESCOc1cc(C(F)(F)F)ccc1-c1oc(C(O)[C@@H]2CCN(C(=O)OC(C)(C)C)C2)cc1C
InChIInChI=1S/C23H28F3NO5/c1-13-10-18(19(28)14-8-9-27(12-14)21(29)32-22(2,3)4)31-20(13)16-7-6-15(23(24,25)26)11-17(16)30-5/h6-7,10-11,14,19,28H,8-9,12H2,1-5H3/t14-,19?/m1/s1
InChIKeyNWNSXJKRBGYTHJ-MJTSIZKDSA-N
MW455.47 g/mol
LogP5.57
Rot. Bonds4

About tert-butyl (3R)-3-[hydroxy-[5-[2-methoxy-4-(trifluoromethyl)phenyl]-4-methylfuran-2-yl]methyl]pyrrolidine-1-carboxylate

tert-butyl (3R)-3-[hydroxy-[5-[2-methoxy-4-(trifluoromethyl)phenyl]-4-methylfuran-2-yl]methyl]pyrrolidine-1-carboxylate (PubChem CID 169066791) has the molecular formula C23H28F3NO5 and a molecular weight of 455.47 g/mol. Its IUPAC name is tert-butyl (3R)-3-[hydroxy-[5-[2-methoxy-4-(trifluoromethyl)phenyl]-4-methylfuran-2-yl]methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[hydroxy-[5-[2-methoxy-4-(trifluoromethyl)phenyl]-4-methylfuran-2-yl]methyl]pyrrolidine-1-carboxylate
PubChem CID169066791
Molecular FormulaC23H28F3NO5
Molecular Weight455.47 g/mol
Exact Mass455.19
IUPAC Nametert-butyl (3R)-3-[hydroxy-[5-[2-methoxy-4-(trifluoromethyl)phenyl]-4-methylfuran-2-yl]methyl]pyrrolidine-1-carboxylate
SMILESCOc1cc(C(F)(F)F)ccc1-c1oc(C(O)[C@@H]2CCN(C(=O)OC(C)(C)C)C2)cc1C
InChIInChI=1S/C23H28F3NO5/c1-13-10-18(19(28)14-8-9-27(12-14)21(29)32-22(2,3)4)31-20(13)16-7-6-15(23(24,25)26)11-17(16)30-5/h6-7,10-11,14,19,28H,8-9,12H2,1-5H3/t14-,19?/m1/s1
InChIKeyNWNSXJKRBGYTHJ-MJTSIZKDSA-N
XLogP5.57
TPSA72.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.47
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl (3R)-3-[hydroxy-[5-[2-methoxy-4-(trifluoromethyl)phenyl]-4-methylfuran-2-yl]methyl]pyrrolidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 3-[hydroxy-[5-[2-methoxy-4-(trifluoromethyl)phenyl]-4-methylfuran-2-yl]methyl]azepane-1-carboxylate
CID 169189980
tert-butyl (3R)-3-[hydroxy-[5-[2-methoxy-4-(trifluoromethyl)phenyl]-4-methylfuran-2-yl]methyl]-3-methylpiperidine-1-carboxylate
CID 169066803
(S)-1-azabicyclo[2.2.2]octan-3-yl-[5-[2-methoxy-4-(trifluoromethyl)phenyl]-4-methylfuran-2-yl]methanol
CID 169066867
1-azabicyclo[4.2.1]nonan-7-yl-[5-[2-methoxy-4-(trifluoromethyl)phenyl]-4-methylfuran-2-yl]methanol
CID 170227720
tert-butyl 3-[5-(2-methoxy-4-methylphenyl)-4-methylfuran-2-carbonyl]pyrrolidine-1-carboxylate
CID 170226476
tert-butyl 3-[(5-fluoro-2-methoxyphenyl)-hydroxymethyl]pyrrolidine-1-carboxylate
CID 107093000
[(3R)-1-cyclopropylpiperidin-3-yl]-[5-[2-methoxy-4-(trifluoromethyl)phenyl]-4-methylfuran-2-yl]methanone
CID 169189933
tert-butyl 3-[hydroxy-[6-(2-methoxy-4-methylphenyl)-5-methylpyridazin-3-yl]methyl]azepane-1-carboxylate
CID 170226535
tert-butyl (3S)-3-[2-amino-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate
CID 126674607
tert-butyl 3-[(2,5-difluorophenyl)-hydroxymethyl]pyrrolidine-1-carboxylate
CID 107092895
tert-butyl 3-(3-methoxy-4-methylphenyl)pyrrolidine-1-carboxylate
CID 169494828
tert-butyl 3-[amino-(2-fluoro-4,6-dimethylphenyl)methyl]pyrrolidine-1-carboxylate
CID 107092794

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[hydroxy-[5-[2-methoxy-4-(trifluoromethyl)phenyl]-4-methylfuran-2-yl]methyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-[hydroxy-[5-[2-methoxy-4-(trifluoromethyl)phenyl]-4-methylfuran-2-yl]methyl]pyrrolidine-1-carboxylate (CID 169066791) is tert-butyl (3R)-3-[hydroxy-[5-[2-methoxy-4-(trifluoromethyl)phenyl]-4-methylfuran-2-yl]methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-[hydroxy-[5-[2-methoxy-4-(trifluoromethyl)phenyl]-4-methylfuran-2-yl]methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-[hydroxy-[5-[2-methoxy-4-(trifluoromethyl)phenyl]-4-methylfuran-2-yl]methyl]pyrrolidine-1-carboxylate is COc1cc(C(F)(F)F)ccc1-c1oc(C(O)[C@@H]2CCN(C(=O)OC(C)(C)C)C2)cc1C.
What is the InChIKey of tert-butyl (3R)-3-[hydroxy-[5-[2-methoxy-4-(trifluoromethyl)phenyl]-4-methylfuran-2-yl]methyl]pyrrolidine-1-carboxylate?
The InChIKey is NWNSXJKRBGYTHJ-MJTSIZKDSA-N. The full InChI is InChI=1S/C23H28F3NO5/c1-13-10-18(19(28)14-8-9-27(12-14)21(29)32-22(2,3)4)31-20(13)16-7-6-15(23(24,25)26)11-17(16)30-5/h6-7,10-11,14,19,28H,8-9,12H2,1-5H3/t14-,19?/m1/s1.
What are the key properties of tert-butyl (3R)-3-[hydroxy-[5-[2-methoxy-4-(trifluoromethyl)phenyl]-4-methylfuran-2-yl]methyl]pyrrolidine-1-carboxylate?
tert-butyl (3R)-3-[hydroxy-[5-[2-methoxy-4-(trifluoromethyl)phenyl]-4-methylfuran-2-yl]methyl]pyrrolidine-1-carboxylate has a molecular weight of 455.47 g/mol, XLogP of 5.57, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[hydroxy-[5-[2-methoxy-4-(trifluoromethyl)phenyl]-4-methylfuran-2-yl]methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 169066791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).