3-[(2S,3S,4R)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]propanoic acid

C28H30F7NO5 — CID 86635987

IUPAC3-[(2S,3S,4R)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]propanoic acid
SMILESC[C@@H](O[C@H]1CN(C(=O)OC(C)(C)C)[C@@H](CCC(=O)O)[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C28H30F7NO5/c1-15(17-11-18(27(30,31)32)13-19(12-17)28(33,34)35)40-22-14-36(25(39)41-26(2,3)4)21(9-10-23(37)38)24(22)16-5-7-20(29)8-6-16/h5-8,11-13,15,21-22,24H,9-10,14H2,1-4H3,(H,37,38)/t15-,21+,22+,24+/m1/s1
InChIKeyUVABTBRDWWNHLH-XBZMYCLCSA-N
MW593.54 g/mol
LogP7.58
Rot. Bonds7

About 3-[(2S,3S,4R)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]propanoic acid

3-[(2S,3S,4R)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]propanoic acid (PubChem CID 86635987) has the molecular formula C28H30F7NO5 and a molecular weight of 593.54 g/mol. Its IUPAC name is 3-[(2S,3S,4R)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[(2S,3S,4R)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]propanoic acid
PubChem CID86635987
Molecular FormulaC28H30F7NO5
Molecular Weight593.54 g/mol
Exact Mass593.20
IUPAC Name3-[(2S,3S,4R)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]propanoic acid
SMILESC[C@@H](O[C@H]1CN(C(=O)OC(C)(C)C)[C@@H](CCC(=O)O)[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C28H30F7NO5/c1-15(17-11-18(27(30,31)32)13-19(12-17)28(33,34)35)40-22-14-36(25(39)41-26(2,3)4)21(9-10-23(37)38)24(22)16-5-7-20(29)8-6-16/h5-8,11-13,15,21-22,24H,9-10,14H2,1-4H3,(H,37,38)/t15-,21+,22+,24+/m1/s1
InChIKeyUVABTBRDWWNHLH-XBZMYCLCSA-N
XLogP7.58
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.54
LogP ≤ 57.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[(2S,3S,4R)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(2S,3S,4R)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]propanoic acid?
The IUPAC name of 3-[(2S,3S,4R)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]propanoic acid (CID 86635987) is 3-[(2S,3S,4R)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]propanoic acid.
What is the SMILES notation for 3-[(2S,3S,4R)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]propanoic acid?
The canonical SMILES for 3-[(2S,3S,4R)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]propanoic acid is C[C@@H](O[C@H]1CN(C(=O)OC(C)(C)C)[C@@H](CCC(=O)O)[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of 3-[(2S,3S,4R)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]propanoic acid?
The InChIKey is UVABTBRDWWNHLH-XBZMYCLCSA-N. The full InChI is InChI=1S/C28H30F7NO5/c1-15(17-11-18(27(30,31)32)13-19(12-17)28(33,34)35)40-22-14-36(25(39)41-26(2,3)4)21(9-10-23(37)38)24(22)16-5-7-20(29)8-6-16/h5-8,11-13,15,21-22,24H,9-10,14H2,1-4H3,(H,37,38)/t15-,21+,22+,24+/m1/s1.
What are the key properties of 3-[(2S,3S,4R)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]propanoic acid?
3-[(2S,3S,4R)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]propanoic acid has a molecular weight of 593.54 g/mol, XLogP of 7.58, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S,3S,4R)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]propanoic acid is sourced from PubChem (CID 86635987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).