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

C26H32F3NO3 — CID 134506856

IUPACtert-butyl (3S,4S)-3-methyl-3-phenyl-4-[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)phenyl]pyrrolidine-1-carboxylate
SMILESCCC(O)(c1ccc([C@@H]2CN(C(=O)OC(C)(C)C)C[C@]2(C)c2ccccc2)cc1)C(F)(F)F
InChIInChI=1S/C26H32F3NO3/c1-6-25(32,26(27,28)29)20-14-12-18(13-15-20)21-16-30(22(31)33-23(2,3)4)17-24(21,5)19-10-8-7-9-11-19/h7-15,21,32H,6,16-17H2,1-5H3/t21-,24+,25?/m0/s1
InChIKeyALJHPAHTAPDVJX-NFJZVGLOSA-N
MW463.54 g/mol
LogP6.14
Rot. Bonds4

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

tert-butyl (3S,4S)-3-methyl-3-phenyl-4-[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)phenyl]pyrrolidine-1-carboxylate (PubChem CID 134506856) has the molecular formula C26H32F3NO3 and a molecular weight of 463.54 g/mol. Its IUPAC name is tert-butyl (3S,4S)-3-methyl-3-phenyl-4-[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)phenyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S,4S)-3-methyl-3-phenyl-4-[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)phenyl]pyrrolidine-1-carboxylate
PubChem CID134506856
Molecular FormulaC26H32F3NO3
Molecular Weight463.54 g/mol
Exact Mass463.23
IUPAC Nametert-butyl (3S,4S)-3-methyl-3-phenyl-4-[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)phenyl]pyrrolidine-1-carboxylate
SMILESCCC(O)(c1ccc([C@@H]2CN(C(=O)OC(C)(C)C)C[C@]2(C)c2ccccc2)cc1)C(F)(F)F
InChIInChI=1S/C26H32F3NO3/c1-6-25(32,26(27,28)29)20-14-12-18(13-15-20)21-16-30(22(31)33-23(2,3)4)17-24(21,5)19-10-8-7-9-11-19/h7-15,21,32H,6,16-17H2,1-5H3/t21-,24+,25?/m0/s1
InChIKeyALJHPAHTAPDVJX-NFJZVGLOSA-N
XLogP6.14
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.54
LogP ≤ 56.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,4S)-3-methyl-3-phenyl-4-[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)phenyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3S,4S)-3-methyl-3-phenyl-4-[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)phenyl]pyrrolidine-1-carboxylate (CID 134506856) is tert-butyl (3S,4S)-3-methyl-3-phenyl-4-[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)phenyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S,4S)-3-methyl-3-phenyl-4-[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)phenyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S,4S)-3-methyl-3-phenyl-4-[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)phenyl]pyrrolidine-1-carboxylate is CCC(O)(c1ccc([C@@H]2CN(C(=O)OC(C)(C)C)C[C@]2(C)c2ccccc2)cc1)C(F)(F)F.
What is the InChIKey of tert-butyl (3S,4S)-3-methyl-3-phenyl-4-[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)phenyl]pyrrolidine-1-carboxylate?
The InChIKey is ALJHPAHTAPDVJX-NFJZVGLOSA-N. The full InChI is InChI=1S/C26H32F3NO3/c1-6-25(32,26(27,28)29)20-14-12-18(13-15-20)21-16-30(22(31)33-23(2,3)4)17-24(21,5)19-10-8-7-9-11-19/h7-15,21,32H,6,16-17H2,1-5H3/t21-,24+,25?/m0/s1.
What are the key properties of tert-butyl (3S,4S)-3-methyl-3-phenyl-4-[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)phenyl]pyrrolidine-1-carboxylate?
tert-butyl (3S,4S)-3-methyl-3-phenyl-4-[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)phenyl]pyrrolidine-1-carboxylate has a molecular weight of 463.54 g/mol, XLogP of 6.14, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,4S)-3-methyl-3-phenyl-4-[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)phenyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 134506856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).