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

C23H26F3NO5 — CID 169066756

IUPACtert-butyl (3R)-3-[5-[2-methoxy-4-(trifluoromethyl)phenyl]-4-methylfuran-2-carbonyl]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/C23H26F3NO5/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/h6-7,10-11,14H,8-9,12H2,1-5H3/t14-/m1/s1
InChIKeyUKUFXEAHIFGRAF-CQSZACIVSA-N
MW453.46 g/mol
LogP5.72
Rot. Bonds4

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

tert-butyl (3R)-3-[5-[2-methoxy-4-(trifluoromethyl)phenyl]-4-methylfuran-2-carbonyl]pyrrolidine-1-carboxylate (PubChem CID 169066756) has the molecular formula C23H26F3NO5 and a molecular weight of 453.46 g/mol. Its IUPAC name is tert-butyl (3R)-3-[5-[2-methoxy-4-(trifluoromethyl)phenyl]-4-methylfuran-2-carbonyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[5-[2-methoxy-4-(trifluoromethyl)phenyl]-4-methylfuran-2-carbonyl]pyrrolidine-1-carboxylate
PubChem CID169066756
Molecular FormulaC23H26F3NO5
Molecular Weight453.46 g/mol
Exact Mass453.18
IUPAC Nametert-butyl (3R)-3-[5-[2-methoxy-4-(trifluoromethyl)phenyl]-4-methylfuran-2-carbonyl]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/C23H26F3NO5/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/h6-7,10-11,14H,8-9,12H2,1-5H3/t14-/m1/s1
InChIKeyUKUFXEAHIFGRAF-CQSZACIVSA-N
XLogP5.72
TPSA68.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.46
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[5-[2-methoxy-4-(trifluoromethyl)phenyl]-4-methylfuran-2-carbonyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-[5-[2-methoxy-4-(trifluoromethyl)phenyl]-4-methylfuran-2-carbonyl]pyrrolidine-1-carboxylate (CID 169066756) is tert-butyl (3R)-3-[5-[2-methoxy-4-(trifluoromethyl)phenyl]-4-methylfuran-2-carbonyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-[5-[2-methoxy-4-(trifluoromethyl)phenyl]-4-methylfuran-2-carbonyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-[5-[2-methoxy-4-(trifluoromethyl)phenyl]-4-methylfuran-2-carbonyl]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-[5-[2-methoxy-4-(trifluoromethyl)phenyl]-4-methylfuran-2-carbonyl]pyrrolidine-1-carboxylate?
The InChIKey is UKUFXEAHIFGRAF-CQSZACIVSA-N. The full InChI is InChI=1S/C23H26F3NO5/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/h6-7,10-11,14H,8-9,12H2,1-5H3/t14-/m1/s1.
What are the key properties of tert-butyl (3R)-3-[5-[2-methoxy-4-(trifluoromethyl)phenyl]-4-methylfuran-2-carbonyl]pyrrolidine-1-carboxylate?
tert-butyl (3R)-3-[5-[2-methoxy-4-(trifluoromethyl)phenyl]-4-methylfuran-2-carbonyl]pyrrolidine-1-carboxylate has a molecular weight of 453.46 g/mol, XLogP of 5.72, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[5-[2-methoxy-4-(trifluoromethyl)phenyl]-4-methylfuran-2-carbonyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 169066756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).