tert-butyl (3S,4S)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methyl-3-phenylpyrrolidine-1-carboxylate

C25H27F6NO3 — CID 134506858

IUPACtert-butyl (3S,4S)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methyl-3-phenylpyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)[C@@](C)(c2ccccc2)C1
InChIInChI=1S/C25H27F6NO3/c1-21(2,3)35-20(33)32-14-19(22(4,15-32)17-8-6-5-7-9-17)16-10-12-18(13-11-16)23(34,24(26,27)28)25(29,30)31/h5-13,19,34H,14-15H2,1-4H3/t19-,22+/m0/s1
InChIKeyYVWVAXBJCPBFBV-SIKLNZKXSA-N
MW503.48 g/mol
LogP6.29
Rot. Bonds3

About tert-butyl (3S,4S)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methyl-3-phenylpyrrolidine-1-carboxylate

tert-butyl (3S,4S)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methyl-3-phenylpyrrolidine-1-carboxylate (PubChem CID 134506858) has the molecular formula C25H27F6NO3 and a molecular weight of 503.48 g/mol. Its IUPAC name is tert-butyl (3S,4S)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methyl-3-phenylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S,4S)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methyl-3-phenylpyrrolidine-1-carboxylate
PubChem CID134506858
Molecular FormulaC25H27F6NO3
Molecular Weight503.48 g/mol
Exact Mass503.19
IUPAC Nametert-butyl (3S,4S)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methyl-3-phenylpyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)[C@@](C)(c2ccccc2)C1
InChIInChI=1S/C25H27F6NO3/c1-21(2,3)35-20(33)32-14-19(22(4,15-32)17-8-6-5-7-9-17)16-10-12-18(13-11-16)23(34,24(26,27)28)25(29,30)31/h5-13,19,34H,14-15H2,1-4H3/t19-,22+/m0/s1
InChIKeyYVWVAXBJCPBFBV-SIKLNZKXSA-N
XLogP6.29
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.48
LogP ≤ 56.29
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)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methyl-3-phenylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3S,4S)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methyl-3-phenylpyrrolidine-1-carboxylate (CID 134506858) is tert-butyl (3S,4S)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methyl-3-phenylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S,4S)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methyl-3-phenylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S,4S)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methyl-3-phenylpyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@@H](c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)[C@@](C)(c2ccccc2)C1.
What is the InChIKey of tert-butyl (3S,4S)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methyl-3-phenylpyrrolidine-1-carboxylate?
The InChIKey is YVWVAXBJCPBFBV-SIKLNZKXSA-N. The full InChI is InChI=1S/C25H27F6NO3/c1-21(2,3)35-20(33)32-14-19(22(4,15-32)17-8-6-5-7-9-17)16-10-12-18(13-11-16)23(34,24(26,27)28)25(29,30)31/h5-13,19,34H,14-15H2,1-4H3/t19-,22+/m0/s1.
What are the key properties of tert-butyl (3S,4S)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methyl-3-phenylpyrrolidine-1-carboxylate?
tert-butyl (3S,4S)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methyl-3-phenylpyrrolidine-1-carboxylate has a molecular weight of 503.48 g/mol, XLogP of 6.29, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,4S)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methyl-3-phenylpyrrolidine-1-carboxylate is sourced from PubChem (CID 134506858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).