tert-butyl (5R)-2-oxo-5-[4-[4-(trifluoromethoxy)phenyl]phenyl]pyrrolidine-1-carboxylate

C22H22F3NO4 — CID 91185816

IUPACtert-butyl (5R)-2-oxo-5-[4-[4-(trifluoromethoxy)phenyl]phenyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C(=O)CC[C@@H]1c1ccc(-c2ccc(OC(F)(F)F)cc2)cc1
InChIInChI=1S/C22H22F3NO4/c1-21(2,3)30-20(28)26-18(12-13-19(26)27)16-6-4-14(5-7-16)15-8-10-17(11-9-15)29-22(23,24)25/h4-11,18H,12-13H2,1-3H3/t18-/m1/s1
InChIKeyUFYGOIBMQAVPNC-GOSISDBHSA-N
MW421.42 g/mol
LogP5.85
Rot. Bonds3

About tert-butyl (5R)-2-oxo-5-[4-[4-(trifluoromethoxy)phenyl]phenyl]pyrrolidine-1-carboxylate

tert-butyl (5R)-2-oxo-5-[4-[4-(trifluoromethoxy)phenyl]phenyl]pyrrolidine-1-carboxylate (PubChem CID 91185816) has the molecular formula C22H22F3NO4 and a molecular weight of 421.42 g/mol. Its IUPAC name is tert-butyl (5R)-2-oxo-5-[4-[4-(trifluoromethoxy)phenyl]phenyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (5R)-2-oxo-5-[4-[4-(trifluoromethoxy)phenyl]phenyl]pyrrolidine-1-carboxylate
PubChem CID91185816
Molecular FormulaC22H22F3NO4
Molecular Weight421.42 g/mol
Exact Mass421.15
IUPAC Nametert-butyl (5R)-2-oxo-5-[4-[4-(trifluoromethoxy)phenyl]phenyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C(=O)CC[C@@H]1c1ccc(-c2ccc(OC(F)(F)F)cc2)cc1
InChIInChI=1S/C22H22F3NO4/c1-21(2,3)30-20(28)26-18(12-13-19(26)27)16-6-4-14(5-7-16)15-8-10-17(11-9-15)29-22(23,24)25/h4-11,18H,12-13H2,1-3H3/t18-/m1/s1
InChIKeyUFYGOIBMQAVPNC-GOSISDBHSA-N
XLogP5.85
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.42
LogP ≤ 55.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (5R)-2-oxo-5-[4-[4-(trifluoromethoxy)phenyl]phenyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (5R)-2-oxo-5-[4-[4-(trifluoromethoxy)phenyl]phenyl]pyrrolidine-1-carboxylate (CID 91185816) is tert-butyl (5R)-2-oxo-5-[4-[4-(trifluoromethoxy)phenyl]phenyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (5R)-2-oxo-5-[4-[4-(trifluoromethoxy)phenyl]phenyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (5R)-2-oxo-5-[4-[4-(trifluoromethoxy)phenyl]phenyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C(=O)CC[C@@H]1c1ccc(-c2ccc(OC(F)(F)F)cc2)cc1.
What is the InChIKey of tert-butyl (5R)-2-oxo-5-[4-[4-(trifluoromethoxy)phenyl]phenyl]pyrrolidine-1-carboxylate?
The InChIKey is UFYGOIBMQAVPNC-GOSISDBHSA-N. The full InChI is InChI=1S/C22H22F3NO4/c1-21(2,3)30-20(28)26-18(12-13-19(26)27)16-6-4-14(5-7-16)15-8-10-17(11-9-15)29-22(23,24)25/h4-11,18H,12-13H2,1-3H3/t18-/m1/s1.
What are the key properties of tert-butyl (5R)-2-oxo-5-[4-[4-(trifluoromethoxy)phenyl]phenyl]pyrrolidine-1-carboxylate?
tert-butyl (5R)-2-oxo-5-[4-[4-(trifluoromethoxy)phenyl]phenyl]pyrrolidine-1-carboxylate has a molecular weight of 421.42 g/mol, XLogP of 5.85, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (5R)-2-oxo-5-[4-[4-(trifluoromethoxy)phenyl]phenyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 91185816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).