tert-butyl (3S,4R)-3-[[[3,5-bis(trifluoromethyl)benzoyl]-methylamino]methyl]-4-phenylpyrrolidine-1-carboxylate

C26H28F6N2O3 — CID 58894341

IUPACtert-butyl (3S,4R)-3-[[[3,5-bis(trifluoromethyl)benzoyl]-methylamino]methyl]-4-phenylpyrrolidine-1-carboxylate
SMILESCN(C[C@H]1CN(C(=O)OC(C)(C)C)C[C@H]1c1ccccc1)C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C26H28F6N2O3/c1-24(2,3)37-23(36)34-14-18(21(15-34)16-8-6-5-7-9-16)13-33(4)22(35)17-10-19(25(27,28)29)12-20(11-17)26(30,31)32/h5-12,18,21H,13-15H2,1-4H3/t18-,21-/m0/s1
InChIKeyOOOOEODMDQYXSL-RXVVDRJESA-N
MW530.51 g/mol
LogP6.45
Rot. Bonds4

About tert-butyl (3S,4R)-3-[[[3,5-bis(trifluoromethyl)benzoyl]-methylamino]methyl]-4-phenylpyrrolidine-1-carboxylate

tert-butyl (3S,4R)-3-[[[3,5-bis(trifluoromethyl)benzoyl]-methylamino]methyl]-4-phenylpyrrolidine-1-carboxylate (PubChem CID 58894341) has the molecular formula C26H28F6N2O3 and a molecular weight of 530.51 g/mol. Its IUPAC name is tert-butyl (3S,4R)-3-[[[3,5-bis(trifluoromethyl)benzoyl]-methylamino]methyl]-4-phenylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S,4R)-3-[[[3,5-bis(trifluoromethyl)benzoyl]-methylamino]methyl]-4-phenylpyrrolidine-1-carboxylate
PubChem CID58894341
Molecular FormulaC26H28F6N2O3
Molecular Weight530.51 g/mol
Exact Mass530.20
IUPAC Nametert-butyl (3S,4R)-3-[[[3,5-bis(trifluoromethyl)benzoyl]-methylamino]methyl]-4-phenylpyrrolidine-1-carboxylate
SMILESCN(C[C@H]1CN(C(=O)OC(C)(C)C)C[C@H]1c1ccccc1)C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C26H28F6N2O3/c1-24(2,3)37-23(36)34-14-18(21(15-34)16-8-6-5-7-9-16)13-33(4)22(35)17-10-19(25(27,28)29)12-20(11-17)26(30,31)32/h5-12,18,21H,13-15H2,1-4H3/t18-,21-/m0/s1
InChIKeyOOOOEODMDQYXSL-RXVVDRJESA-N
XLogP6.45
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.51
LogP ≤ 56.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,4R)-3-[[[3,5-bis(trifluoromethyl)benzoyl]-methylamino]methyl]-4-phenylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3S,4R)-3-[[[3,5-bis(trifluoromethyl)benzoyl]-methylamino]methyl]-4-phenylpyrrolidine-1-carboxylate (CID 58894341) is tert-butyl (3S,4R)-3-[[[3,5-bis(trifluoromethyl)benzoyl]-methylamino]methyl]-4-phenylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S,4R)-3-[[[3,5-bis(trifluoromethyl)benzoyl]-methylamino]methyl]-4-phenylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S,4R)-3-[[[3,5-bis(trifluoromethyl)benzoyl]-methylamino]methyl]-4-phenylpyrrolidine-1-carboxylate is CN(C[C@H]1CN(C(=O)OC(C)(C)C)C[C@H]1c1ccccc1)C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of tert-butyl (3S,4R)-3-[[[3,5-bis(trifluoromethyl)benzoyl]-methylamino]methyl]-4-phenylpyrrolidine-1-carboxylate?
The InChIKey is OOOOEODMDQYXSL-RXVVDRJESA-N. The full InChI is InChI=1S/C26H28F6N2O3/c1-24(2,3)37-23(36)34-14-18(21(15-34)16-8-6-5-7-9-16)13-33(4)22(35)17-10-19(25(27,28)29)12-20(11-17)26(30,31)32/h5-12,18,21H,13-15H2,1-4H3/t18-,21-/m0/s1.
What are the key properties of tert-butyl (3S,4R)-3-[[[3,5-bis(trifluoromethyl)benzoyl]-methylamino]methyl]-4-phenylpyrrolidine-1-carboxylate?
tert-butyl (3S,4R)-3-[[[3,5-bis(trifluoromethyl)benzoyl]-methylamino]methyl]-4-phenylpyrrolidine-1-carboxylate has a molecular weight of 530.51 g/mol, XLogP of 6.45, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,4R)-3-[[[3,5-bis(trifluoromethyl)benzoyl]-methylamino]methyl]-4-phenylpyrrolidine-1-carboxylate is sourced from PubChem (CID 58894341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).