tert-butyl (2S,3S,4S,5S)-4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2,3-dimethyl-5-phenylpyrrolidine-1-carboxylate

C26H29F6NO3 — CID 139056863

IUPACtert-butyl (2S,3S,4S,5S)-4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2,3-dimethyl-5-phenylpyrrolidine-1-carboxylate
SMILESC[C@@H]1[C@H](OCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@H](c2ccccc2)N(C(=O)OC(C)(C)C)[C@H]1C
InChIInChI=1S/C26H29F6NO3/c1-15-16(2)33(23(34)36-24(3,4)5)21(18-9-7-6-8-10-18)22(15)35-14-17-11-19(25(27,28)29)13-20(12-17)26(30,31)32/h6-13,15-16,21-22H,14H2,1-5H3/t15-,16-,21-,22-/m0/s1
InChIKeyCOPABOYARSNDCR-QDGJQWLKSA-N
MW517.51 g/mol
LogP7.63
Rot. Bonds4

About tert-butyl (2S,3S,4S,5S)-4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2,3-dimethyl-5-phenylpyrrolidine-1-carboxylate

tert-butyl (2S,3S,4S,5S)-4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2,3-dimethyl-5-phenylpyrrolidine-1-carboxylate (PubChem CID 139056863) has the molecular formula C26H29F6NO3 and a molecular weight of 517.51 g/mol. Its IUPAC name is tert-butyl (2S,3S,4S,5S)-4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2,3-dimethyl-5-phenylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,3S,4S,5S)-4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2,3-dimethyl-5-phenylpyrrolidine-1-carboxylate
PubChem CID139056863
Molecular FormulaC26H29F6NO3
Molecular Weight517.51 g/mol
Exact Mass517.21
IUPAC Nametert-butyl (2S,3S,4S,5S)-4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2,3-dimethyl-5-phenylpyrrolidine-1-carboxylate
SMILESC[C@@H]1[C@H](OCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@H](c2ccccc2)N(C(=O)OC(C)(C)C)[C@H]1C
InChIInChI=1S/C26H29F6NO3/c1-15-16(2)33(23(34)36-24(3,4)5)21(18-9-7-6-8-10-18)22(15)35-14-17-11-19(25(27,28)29)13-20(12-17)26(30,31)32/h6-13,15-16,21-22H,14H2,1-5H3/t15-,16-,21-,22-/m0/s1
InChIKeyCOPABOYARSNDCR-QDGJQWLKSA-N
XLogP7.63
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.51
LogP ≤ 57.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,3S,4S,5S)-4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2,3-dimethyl-5-phenylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,3S,4S,5S)-4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2,3-dimethyl-5-phenylpyrrolidine-1-carboxylate (CID 139056863) is tert-butyl (2S,3S,4S,5S)-4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2,3-dimethyl-5-phenylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,3S,4S,5S)-4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2,3-dimethyl-5-phenylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,3S,4S,5S)-4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2,3-dimethyl-5-phenylpyrrolidine-1-carboxylate is C[C@@H]1[C@H](OCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@H](c2ccccc2)N(C(=O)OC(C)(C)C)[C@H]1C.
What is the InChIKey of tert-butyl (2S,3S,4S,5S)-4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2,3-dimethyl-5-phenylpyrrolidine-1-carboxylate?
The InChIKey is COPABOYARSNDCR-QDGJQWLKSA-N. The full InChI is InChI=1S/C26H29F6NO3/c1-15-16(2)33(23(34)36-24(3,4)5)21(18-9-7-6-8-10-18)22(15)35-14-17-11-19(25(27,28)29)13-20(12-17)26(30,31)32/h6-13,15-16,21-22H,14H2,1-5H3/t15-,16-,21-,22-/m0/s1.
What are the key properties of tert-butyl (2S,3S,4S,5S)-4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2,3-dimethyl-5-phenylpyrrolidine-1-carboxylate?
tert-butyl (2S,3S,4S,5S)-4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2,3-dimethyl-5-phenylpyrrolidine-1-carboxylate has a molecular weight of 517.51 g/mol, XLogP of 7.63, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,3S,4S,5S)-4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2,3-dimethyl-5-phenylpyrrolidine-1-carboxylate is sourced from PubChem (CID 139056863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).