1-O-tert-butyl 2-O-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] (2S)-pyrrolidine-1,2-dicarboxylate

C19H23F3N2O5 — CID 11908638

IUPAC1-O-tert-butyl 2-O-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] (2S)-pyrrolidine-1,2-dicarboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1C(=O)OCC(=O)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C19H23F3N2O5/c1-18(2,3)29-17(27)24-10-4-5-14(24)16(26)28-11-15(25)23-13-8-6-12(7-9-13)19(20,21)22/h6-9,14H,4-5,10-11H2,1-3H3,(H,23,25)/t14-/m0/s1
InChIKeyYQGBFOGGBREORO-AWEZNQCLSA-N
MW416.40 g/mol
LogP3.59
Rot. Bonds4

About 1-O-tert-butyl 2-O-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] (2S)-pyrrolidine-1,2-dicarboxylate

1-O-tert-butyl 2-O-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] (2S)-pyrrolidine-1,2-dicarboxylate (PubChem CID 11908638) has the molecular formula C19H23F3N2O5 and a molecular weight of 416.40 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] (2S)-pyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] (2S)-pyrrolidine-1,2-dicarboxylate
PubChem CID11908638
Molecular FormulaC19H23F3N2O5
Molecular Weight416.40 g/mol
Exact Mass416.16
IUPAC Name1-O-tert-butyl 2-O-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] (2S)-pyrrolidine-1,2-dicarboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1C(=O)OCC(=O)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C19H23F3N2O5/c1-18(2,3)29-17(27)24-10-4-5-14(24)16(26)28-11-15(25)23-13-8-6-12(7-9-13)19(20,21)22/h6-9,14H,4-5,10-11H2,1-3H3,(H,23,25)/t14-/m0/s1
InChIKeyYQGBFOGGBREORO-AWEZNQCLSA-N
XLogP3.59
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.40
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-O-tert-butyl 2-O-[2-(cyclohexylamino)-2-oxoethyl] (2S)-pyrrolidine-1,2-dicarboxylate
CID 11908648
2-O-[2-(benzylamino)-2-oxoethyl] 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate
CID 11908618
tert-butyl (2S)-2-[[4-(trifluoromethyl)anilino]methyl]piperidine-1-carboxylate
CID 94001655
1-O-tert-butyl 2-O-[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] (2S)-pyrrolidine-1,2-dicarboxylate
CID 7569477
tert-butyl 2-[4-[[4-(trifluoromethyl)phenyl]methylamino]phenyl]piperidine-1-carboxylate
CID 68997556
1-O-tert-butyl 2-O-[2-[(4-methoxycarbonylphenyl)methylamino]-2-oxoethyl] (2S)-pyrrolidine-1,2-dicarboxylate
CID 11908637
tert-butyl (2R)-2-[(4-carbamoylphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 8023967
tert-butyl (2S)-2-[[4-(hydroxymethyl)phenyl]carbamoyl]pyrrolidine-1-carboxylate
CID 172641100
CID 155769942
CID 155769942
tert-butyl 2-[[4-(pentafluoro-λ6-sulfanyl)phenyl]carbamoyl]pyrrolidine-1-carboxylate
CID 155819065
tert-butyl 2-[(4-ethoxycarbonylphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 110426719
tert-butyl 2-[[2-[4-(2-amino-2-oxoethoxy)anilino]-2-oxoethyl]carbamoyl]pyrrolidine-1-carboxylate
CID 91648035

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] (2S)-pyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] (2S)-pyrrolidine-1,2-dicarboxylate (CID 11908638) is 1-O-tert-butyl 2-O-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] (2S)-pyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] (2S)-pyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] (2S)-pyrrolidine-1,2-dicarboxylate is CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)OCC(=O)Nc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 1-O-tert-butyl 2-O-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] (2S)-pyrrolidine-1,2-dicarboxylate?
The InChIKey is YQGBFOGGBREORO-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H23F3N2O5/c1-18(2,3)29-17(27)24-10-4-5-14(24)16(26)28-11-15(25)23-13-8-6-12(7-9-13)19(20,21)22/h6-9,14H,4-5,10-11H2,1-3H3,(H,23,25)/t14-/m0/s1.
What are the key properties of 1-O-tert-butyl 2-O-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] (2S)-pyrrolidine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] (2S)-pyrrolidine-1,2-dicarboxylate has a molecular weight of 416.40 g/mol, XLogP of 3.59, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 2-O-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] (2S)-pyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 11908638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).