tert-butyl (2S,5S)-2-[(R)-[3,5-bis(trifluoromethyl)phenyl]-hydroxymethyl]-5-[2-chloro-5-(trifluoromethyl)phenyl]pyrrolidine-1-carboxylate

C25H23ClF9NO3 — CID 162413288

IUPACtert-butyl (2S,5S)-2-[(R)-[3,5-bis(trifluoromethyl)phenyl]-hydroxymethyl]-5-[2-chloro-5-(trifluoromethyl)phenyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@H](c2cc(C(F)(F)F)ccc2Cl)CC[C@H]1[C@H](O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C25H23ClF9NO3/c1-22(2,3)39-21(38)36-18(16-11-13(23(27,28)29)4-5-17(16)26)6-7-19(36)20(37)12-8-14(24(30,31)32)10-15(9-12)25(33,34)35/h4-5,8-11,18-20,37H,6-7H2,1-3H3/t18-,19-,20+/m0/s1
InChIKeyLODMWIXDFUJXCF-SLFFLAALSA-N
MW591.90 g/mol
LogP8.57
Rot. Bonds3

About tert-butyl (2S,5S)-2-[(R)-[3,5-bis(trifluoromethyl)phenyl]-hydroxymethyl]-5-[2-chloro-5-(trifluoromethyl)phenyl]pyrrolidine-1-carboxylate

tert-butyl (2S,5S)-2-[(R)-[3,5-bis(trifluoromethyl)phenyl]-hydroxymethyl]-5-[2-chloro-5-(trifluoromethyl)phenyl]pyrrolidine-1-carboxylate (PubChem CID 162413288) has the molecular formula C25H23ClF9NO3 and a molecular weight of 591.90 g/mol. Its IUPAC name is tert-butyl (2S,5S)-2-[(R)-[3,5-bis(trifluoromethyl)phenyl]-hydroxymethyl]-5-[2-chloro-5-(trifluoromethyl)phenyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,5S)-2-[(R)-[3,5-bis(trifluoromethyl)phenyl]-hydroxymethyl]-5-[2-chloro-5-(trifluoromethyl)phenyl]pyrrolidine-1-carboxylate
PubChem CID162413288
Molecular FormulaC25H23ClF9NO3
Molecular Weight591.90 g/mol
Exact Mass591.12
IUPAC Nametert-butyl (2S,5S)-2-[(R)-[3,5-bis(trifluoromethyl)phenyl]-hydroxymethyl]-5-[2-chloro-5-(trifluoromethyl)phenyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@H](c2cc(C(F)(F)F)ccc2Cl)CC[C@H]1[C@H](O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C25H23ClF9NO3/c1-22(2,3)39-21(38)36-18(16-11-13(23(27,28)29)4-5-17(16)26)6-7-19(36)20(37)12-8-14(24(30,31)32)10-15(9-12)25(33,34)35/h4-5,8-11,18-20,37H,6-7H2,1-3H3/t18-,19-,20+/m0/s1
InChIKeyLODMWIXDFUJXCF-SLFFLAALSA-N
XLogP8.57
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.90
LogP ≤ 58.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,5S)-2-[(R)-[3,5-bis(trifluoromethyl)phenyl]-hydroxymethyl]-5-[2-chloro-5-(trifluoromethyl)phenyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,5S)-2-[(R)-[3,5-bis(trifluoromethyl)phenyl]-hydroxymethyl]-5-[2-chloro-5-(trifluoromethyl)phenyl]pyrrolidine-1-carboxylate (CID 162413288) is tert-butyl (2S,5S)-2-[(R)-[3,5-bis(trifluoromethyl)phenyl]-hydroxymethyl]-5-[2-chloro-5-(trifluoromethyl)phenyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,5S)-2-[(R)-[3,5-bis(trifluoromethyl)phenyl]-hydroxymethyl]-5-[2-chloro-5-(trifluoromethyl)phenyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,5S)-2-[(R)-[3,5-bis(trifluoromethyl)phenyl]-hydroxymethyl]-5-[2-chloro-5-(trifluoromethyl)phenyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1[C@H](c2cc(C(F)(F)F)ccc2Cl)CC[C@H]1[C@H](O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of tert-butyl (2S,5S)-2-[(R)-[3,5-bis(trifluoromethyl)phenyl]-hydroxymethyl]-5-[2-chloro-5-(trifluoromethyl)phenyl]pyrrolidine-1-carboxylate?
The InChIKey is LODMWIXDFUJXCF-SLFFLAALSA-N. The full InChI is InChI=1S/C25H23ClF9NO3/c1-22(2,3)39-21(38)36-18(16-11-13(23(27,28)29)4-5-17(16)26)6-7-19(36)20(37)12-8-14(24(30,31)32)10-15(9-12)25(33,34)35/h4-5,8-11,18-20,37H,6-7H2,1-3H3/t18-,19-,20+/m0/s1.
What are the key properties of tert-butyl (2S,5S)-2-[(R)-[3,5-bis(trifluoromethyl)phenyl]-hydroxymethyl]-5-[2-chloro-5-(trifluoromethyl)phenyl]pyrrolidine-1-carboxylate?
tert-butyl (2S,5S)-2-[(R)-[3,5-bis(trifluoromethyl)phenyl]-hydroxymethyl]-5-[2-chloro-5-(trifluoromethyl)phenyl]pyrrolidine-1-carboxylate has a molecular weight of 591.90 g/mol, XLogP of 8.57, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,5S)-2-[(R)-[3,5-bis(trifluoromethyl)phenyl]-hydroxymethyl]-5-[2-chloro-5-(trifluoromethyl)phenyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 162413288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).