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

C24H28F3NO5 — CID 169066849

IUPACtert-butyl (3R)-3-[5-[2-methoxy-4-(trifluoromethyl)phenyl]-4-methylfuran-2-carbonyl]piperidine-1-carboxylate
SMILESCOc1cc(C(F)(F)F)ccc1-c1oc(C(=O)[C@@H]2CCCN(C(=O)OC(C)(C)C)C2)cc1C
InChIInChI=1S/C24H28F3NO5/c1-14-11-19(20(29)15-7-6-10-28(13-15)22(30)33-23(2,3)4)32-21(14)17-9-8-16(24(25,26)27)12-18(17)31-5/h8-9,11-12,15H,6-7,10,13H2,1-5H3/t15-/m1/s1
InChIKeyRRIUZIVVFOAMLO-OAHLLOKOSA-N
MW467.48 g/mol
LogP6.11
Rot. Bonds4

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

tert-butyl (3R)-3-[5-[2-methoxy-4-(trifluoromethyl)phenyl]-4-methylfuran-2-carbonyl]piperidine-1-carboxylate (PubChem CID 169066849) has the molecular formula C24H28F3NO5 and a molecular weight of 467.48 g/mol. Its IUPAC name is tert-butyl (3R)-3-[5-[2-methoxy-4-(trifluoromethyl)phenyl]-4-methylfuran-2-carbonyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[5-[2-methoxy-4-(trifluoromethyl)phenyl]-4-methylfuran-2-carbonyl]piperidine-1-carboxylate
PubChem CID169066849
Molecular FormulaC24H28F3NO5
Molecular Weight467.48 g/mol
Exact Mass467.19
IUPAC Nametert-butyl (3R)-3-[5-[2-methoxy-4-(trifluoromethyl)phenyl]-4-methylfuran-2-carbonyl]piperidine-1-carboxylate
SMILESCOc1cc(C(F)(F)F)ccc1-c1oc(C(=O)[C@@H]2CCCN(C(=O)OC(C)(C)C)C2)cc1C
InChIInChI=1S/C24H28F3NO5/c1-14-11-19(20(29)15-7-6-10-28(13-15)22(30)33-23(2,3)4)32-21(14)17-9-8-16(24(25,26)27)12-18(17)31-5/h8-9,11-12,15H,6-7,10,13H2,1-5H3/t15-/m1/s1
InChIKeyRRIUZIVVFOAMLO-OAHLLOKOSA-N
XLogP6.11
TPSA68.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.48
LogP ≤ 56.11
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]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-[5-[2-methoxy-4-(trifluoromethyl)phenyl]-4-methylfuran-2-carbonyl]piperidine-1-carboxylate (CID 169066849) is tert-butyl (3R)-3-[5-[2-methoxy-4-(trifluoromethyl)phenyl]-4-methylfuran-2-carbonyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-[5-[2-methoxy-4-(trifluoromethyl)phenyl]-4-methylfuran-2-carbonyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-[5-[2-methoxy-4-(trifluoromethyl)phenyl]-4-methylfuran-2-carbonyl]piperidine-1-carboxylate is COc1cc(C(F)(F)F)ccc1-c1oc(C(=O)[C@@H]2CCCN(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]piperidine-1-carboxylate?
The InChIKey is RRIUZIVVFOAMLO-OAHLLOKOSA-N. The full InChI is InChI=1S/C24H28F3NO5/c1-14-11-19(20(29)15-7-6-10-28(13-15)22(30)33-23(2,3)4)32-21(14)17-9-8-16(24(25,26)27)12-18(17)31-5/h8-9,11-12,15H,6-7,10,13H2,1-5H3/t15-/m1/s1.
What are the key properties of tert-butyl (3R)-3-[5-[2-methoxy-4-(trifluoromethyl)phenyl]-4-methylfuran-2-carbonyl]piperidine-1-carboxylate?
tert-butyl (3R)-3-[5-[2-methoxy-4-(trifluoromethyl)phenyl]-4-methylfuran-2-carbonyl]piperidine-1-carboxylate has a molecular weight of 467.48 g/mol, XLogP of 6.11, 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]piperidine-1-carboxylate is sourced from PubChem (CID 169066849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).