tert-butyl 3-[[(1S)-1-phenylethyl]carbamoyl]-4-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxylate

C25H29F3N2O3 — CID 70890447

IUPACtert-butyl 3-[[(1S)-1-phenylethyl]carbamoyl]-4-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxylate
SMILESC[C@H](NC(=O)C1CN(C(=O)OC(C)(C)C)CC1c1ccc(C(F)(F)F)cc1)c1ccccc1
InChIInChI=1S/C25H29F3N2O3/c1-16(17-8-6-5-7-9-17)29-22(31)21-15-30(23(32)33-24(2,3)4)14-20(21)18-10-12-19(13-11-18)25(26,27)28/h5-13,16,20-21H,14-15H2,1-4H3,(H,29,31)/t16-,20?,21?/m0/s1
InChIKeyMGBNCOUXGBPRMQ-ATIQYGATSA-N
MW462.51 g/mol
LogP5.53
Rot. Bonds4

About tert-butyl 3-[[(1S)-1-phenylethyl]carbamoyl]-4-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxylate

tert-butyl 3-[[(1S)-1-phenylethyl]carbamoyl]-4-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxylate (PubChem CID 70890447) has the molecular formula C25H29F3N2O3 and a molecular weight of 462.51 g/mol. Its IUPAC name is tert-butyl 3-[[(1S)-1-phenylethyl]carbamoyl]-4-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[(1S)-1-phenylethyl]carbamoyl]-4-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxylate
PubChem CID70890447
Molecular FormulaC25H29F3N2O3
Molecular Weight462.51 g/mol
Exact Mass462.21
IUPAC Nametert-butyl 3-[[(1S)-1-phenylethyl]carbamoyl]-4-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxylate
SMILESC[C@H](NC(=O)C1CN(C(=O)OC(C)(C)C)CC1c1ccc(C(F)(F)F)cc1)c1ccccc1
InChIInChI=1S/C25H29F3N2O3/c1-16(17-8-6-5-7-9-17)29-22(31)21-15-30(23(32)33-24(2,3)4)14-20(21)18-10-12-19(13-11-18)25(26,27)28/h5-13,16,20-21H,14-15H2,1-4H3,(H,29,31)/t16-,20?,21?/m0/s1
InChIKeyMGBNCOUXGBPRMQ-ATIQYGATSA-N
XLogP5.53
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.51
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 4-[[(1R)-1-phenylethyl]carbamoyl]piperidine-1-carboxylate
CID 7323759
tert-butyl (3R,4S)-3-[(1-methylisoquinolin-5-yl)carbamoyl]-4-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxylate
CID 156839512
tert-butyl (3R,4R)-3-(aminomethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxylate
CID 57364947
(3S,4S)-4-(4-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 51557047
tert-butyl 3-[1-[4-(trifluoromethyl)phenyl]ethoxy]azetidine-1-carboxylate
CID 151071009
tert-butyl (3R,4S)-3-(difluoromethyl)-4-phenylpyrrolidine-1-carboxylate
CID 176768614
4-(4-chlorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 3312502
(3S,4R)-4-(4-chlorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 2762112
(3R,4R)-4-(4-chlorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 51421903
(3R,4S)-4-(4-bromophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 44828614
(4R)-4-(4-chlorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 70890494
tert-butyl (3S)-3-[1-[3,5-bis(trifluoromethyl)benzoyl]oxyethyl]-4-phenylpyrrolidine-1-carboxylate
CID 89221918

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[(1S)-1-phenylethyl]carbamoyl]-4-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[(1S)-1-phenylethyl]carbamoyl]-4-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxylate (CID 70890447) is tert-butyl 3-[[(1S)-1-phenylethyl]carbamoyl]-4-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[(1S)-1-phenylethyl]carbamoyl]-4-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[(1S)-1-phenylethyl]carbamoyl]-4-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxylate is C[C@H](NC(=O)C1CN(C(=O)OC(C)(C)C)CC1c1ccc(C(F)(F)F)cc1)c1ccccc1.
What is the InChIKey of tert-butyl 3-[[(1S)-1-phenylethyl]carbamoyl]-4-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxylate?
The InChIKey is MGBNCOUXGBPRMQ-ATIQYGATSA-N. The full InChI is InChI=1S/C25H29F3N2O3/c1-16(17-8-6-5-7-9-17)29-22(31)21-15-30(23(32)33-24(2,3)4)14-20(21)18-10-12-19(13-11-18)25(26,27)28/h5-13,16,20-21H,14-15H2,1-4H3,(H,29,31)/t16-,20?,21?/m0/s1.
What are the key properties of tert-butyl 3-[[(1S)-1-phenylethyl]carbamoyl]-4-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxylate?
tert-butyl 3-[[(1S)-1-phenylethyl]carbamoyl]-4-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxylate has a molecular weight of 462.51 g/mol, XLogP of 5.53, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[(1S)-1-phenylethyl]carbamoyl]-4-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 70890447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).