4-[(3R,4S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-phenylpyrrolidine-1-carbonyl]-4-tert-butyl-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid

C31H36F6N2O5 — CID 87328421

IUPAC4-[(3R,4S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-phenylpyrrolidine-1-carbonyl]-4-tert-butyl-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid
SMILESC[C@@H](O[C@H]1CN(C(=O)C2(C(C)(C)C)COC(C)(C)N2C(=O)O)C[C@@H]1c1ccccc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C31H36F6N2O5/c1-18(20-12-21(30(32,33)34)14-22(13-20)31(35,36)37)44-24-16-38(15-23(24)19-10-8-7-9-11-19)25(40)29(27(2,3)4)17-43-28(5,6)39(29)26(41)42/h7-14,18,23-24H,15-17H2,1-6H3,(H,41,42)/t18-,23-,24+,29?/m1/s1
InChIKeyQRSJPQXJMOASMM-GNNDTJODSA-N
MW630.63 g/mol
LogP7.33
Rot. Bonds5

About 4-[(3R,4S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-phenylpyrrolidine-1-carbonyl]-4-tert-butyl-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid

4-[(3R,4S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-phenylpyrrolidine-1-carbonyl]-4-tert-butyl-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid (PubChem CID 87328421) has the molecular formula C31H36F6N2O5 and a molecular weight of 630.63 g/mol. Its IUPAC name is 4-[(3R,4S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-phenylpyrrolidine-1-carbonyl]-4-tert-butyl-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid.

Molecular Properties

Compound Name4-[(3R,4S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-phenylpyrrolidine-1-carbonyl]-4-tert-butyl-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid
PubChem CID87328421
Molecular FormulaC31H36F6N2O5
Molecular Weight630.63 g/mol
Exact Mass630.25
IUPAC Name4-[(3R,4S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-phenylpyrrolidine-1-carbonyl]-4-tert-butyl-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid
SMILESC[C@@H](O[C@H]1CN(C(=O)C2(C(C)(C)C)COC(C)(C)N2C(=O)O)C[C@@H]1c1ccccc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C31H36F6N2O5/c1-18(20-12-21(30(32,33)34)14-22(13-20)31(35,36)37)44-24-16-38(15-23(24)19-10-8-7-9-11-19)25(40)29(27(2,3)4)17-43-28(5,6)39(29)26(41)42/h7-14,18,23-24H,15-17H2,1-6H3,(H,41,42)/t18-,23-,24+,29?/m1/s1
InChIKeyQRSJPQXJMOASMM-GNNDTJODSA-N
XLogP7.33
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.63
LogP ≤ 57.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(3R,4S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-phenylpyrrolidine-1-carbonyl]-4-tert-butyl-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid?
The IUPAC name of 4-[(3R,4S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-phenylpyrrolidine-1-carbonyl]-4-tert-butyl-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid (CID 87328421) is 4-[(3R,4S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-phenylpyrrolidine-1-carbonyl]-4-tert-butyl-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid.
What is the SMILES notation for 4-[(3R,4S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-phenylpyrrolidine-1-carbonyl]-4-tert-butyl-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid?
The canonical SMILES for 4-[(3R,4S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-phenylpyrrolidine-1-carbonyl]-4-tert-butyl-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid is C[C@@H](O[C@H]1CN(C(=O)C2(C(C)(C)C)COC(C)(C)N2C(=O)O)C[C@@H]1c1ccccc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of 4-[(3R,4S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-phenylpyrrolidine-1-carbonyl]-4-tert-butyl-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid?
The InChIKey is QRSJPQXJMOASMM-GNNDTJODSA-N. The full InChI is InChI=1S/C31H36F6N2O5/c1-18(20-12-21(30(32,33)34)14-22(13-20)31(35,36)37)44-24-16-38(15-23(24)19-10-8-7-9-11-19)25(40)29(27(2,3)4)17-43-28(5,6)39(29)26(41)42/h7-14,18,23-24H,15-17H2,1-6H3,(H,41,42)/t18-,23-,24+,29?/m1/s1.
What are the key properties of 4-[(3R,4S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-phenylpyrrolidine-1-carbonyl]-4-tert-butyl-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid?
4-[(3R,4S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-phenylpyrrolidine-1-carbonyl]-4-tert-butyl-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid has a molecular weight of 630.63 g/mol, XLogP of 7.33, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R,4S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-phenylpyrrolidine-1-carbonyl]-4-tert-butyl-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid is sourced from PubChem (CID 87328421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).