tert-butyl (3R,4R)-3-methyl-3-phenyl-4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]pyrrolidine-1-carboxylate

C25H30F3NO3 — CID 134506859

IUPACtert-butyl (3R,4R)-3-methyl-3-phenyl-4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](c2ccc(C(C)(O)C(F)(F)F)cc2)[C@](C)(c2ccccc2)C1
InChIInChI=1S/C25H30F3NO3/c1-22(2,3)32-21(30)29-15-20(23(4,16-29)18-9-7-6-8-10-18)17-11-13-19(14-12-17)24(5,31)25(26,27)28/h6-14,20,31H,15-16H2,1-5H3/t20-,23+,24?/m1/s1
InChIKeyJNHAYUYUWIVXRP-FQCAPJHASA-N
MW449.51 g/mol
LogP5.75
Rot. Bonds3

About tert-butyl (3R,4R)-3-methyl-3-phenyl-4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]pyrrolidine-1-carboxylate

tert-butyl (3R,4R)-3-methyl-3-phenyl-4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]pyrrolidine-1-carboxylate (PubChem CID 134506859) has the molecular formula C25H30F3NO3 and a molecular weight of 449.51 g/mol. Its IUPAC name is tert-butyl (3R,4R)-3-methyl-3-phenyl-4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R,4R)-3-methyl-3-phenyl-4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]pyrrolidine-1-carboxylate
PubChem CID134506859
Molecular FormulaC25H30F3NO3
Molecular Weight449.51 g/mol
Exact Mass449.22
IUPAC Nametert-butyl (3R,4R)-3-methyl-3-phenyl-4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](c2ccc(C(C)(O)C(F)(F)F)cc2)[C@](C)(c2ccccc2)C1
InChIInChI=1S/C25H30F3NO3/c1-22(2,3)32-21(30)29-15-20(23(4,16-29)18-9-7-6-8-10-18)17-11-13-19(14-12-17)24(5,31)25(26,27)28/h6-14,20,31H,15-16H2,1-5H3/t20-,23+,24?/m1/s1
InChIKeyJNHAYUYUWIVXRP-FQCAPJHASA-N
XLogP5.75
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.51
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,4R)-3-methyl-3-phenyl-4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3R,4R)-3-methyl-3-phenyl-4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]pyrrolidine-1-carboxylate (CID 134506859) is tert-butyl (3R,4R)-3-methyl-3-phenyl-4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R,4R)-3-methyl-3-phenyl-4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R,4R)-3-methyl-3-phenyl-4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@H](c2ccc(C(C)(O)C(F)(F)F)cc2)[C@](C)(c2ccccc2)C1.
What is the InChIKey of tert-butyl (3R,4R)-3-methyl-3-phenyl-4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]pyrrolidine-1-carboxylate?
The InChIKey is JNHAYUYUWIVXRP-FQCAPJHASA-N. The full InChI is InChI=1S/C25H30F3NO3/c1-22(2,3)32-21(30)29-15-20(23(4,16-29)18-9-7-6-8-10-18)17-11-13-19(14-12-17)24(5,31)25(26,27)28/h6-14,20,31H,15-16H2,1-5H3/t20-,23+,24?/m1/s1.
What are the key properties of tert-butyl (3R,4R)-3-methyl-3-phenyl-4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]pyrrolidine-1-carboxylate?
tert-butyl (3R,4R)-3-methyl-3-phenyl-4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]pyrrolidine-1-carboxylate has a molecular weight of 449.51 g/mol, XLogP of 5.75, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R,4R)-3-methyl-3-phenyl-4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 134506859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).