propyl (3R,5R)-3-[(2R,3R,4R)-4-hydroxy-3-phenylmethoxy-1-(2,2,2-trifluoroacetyl)pyrrolidin-2-yl]-2,5-dimethyl-1,2-oxazolidine-5-carboxylate

C22H29F3N2O6 — CID 101489798

IUPACpropyl (3R,5R)-3-[(2R,3R,4R)-4-hydroxy-3-phenylmethoxy-1-(2,2,2-trifluoroacetyl)pyrrolidin-2-yl]-2,5-dimethyl-1,2-oxazolidine-5-carboxylate
SMILESCCCOC(=O)[C@@]1(C)C[C@H]([C@@H]2[C@@H](OCc3ccccc3)[C@H](O)CN2C(=O)C(F)(F)F)N(C)O1
InChIInChI=1S/C22H29F3N2O6/c1-4-10-31-20(30)21(2)11-15(26(3)33-21)17-18(32-13-14-8-6-5-7-9-14)16(28)12-27(17)19(29)22(23,24)25/h5-9,15-18,28H,4,10-13H2,1-3H3/t15-,16-,17-,18+,21-/m1/s1
InChIKeyGNRLARMHKFGALN-DKLJTFSYSA-N
MW474.48 g/mol
LogP2.05
Rot. Bonds7

About propyl (3R,5R)-3-[(2R,3R,4R)-4-hydroxy-3-phenylmethoxy-1-(2,2,2-trifluoroacetyl)pyrrolidin-2-yl]-2,5-dimethyl-1,2-oxazolidine-5-carboxylate

propyl (3R,5R)-3-[(2R,3R,4R)-4-hydroxy-3-phenylmethoxy-1-(2,2,2-trifluoroacetyl)pyrrolidin-2-yl]-2,5-dimethyl-1,2-oxazolidine-5-carboxylate (PubChem CID 101489798) has the molecular formula C22H29F3N2O6 and a molecular weight of 474.48 g/mol. Its IUPAC name is propyl (3R,5R)-3-[(2R,3R,4R)-4-hydroxy-3-phenylmethoxy-1-(2,2,2-trifluoroacetyl)pyrrolidin-2-yl]-2,5-dimethyl-1,2-oxazolidine-5-carboxylate.

Molecular Properties

Compound Namepropyl (3R,5R)-3-[(2R,3R,4R)-4-hydroxy-3-phenylmethoxy-1-(2,2,2-trifluoroacetyl)pyrrolidin-2-yl]-2,5-dimethyl-1,2-oxazolidine-5-carboxylate
PubChem CID101489798
Molecular FormulaC22H29F3N2O6
Molecular Weight474.48 g/mol
Exact Mass474.20
IUPAC Namepropyl (3R,5R)-3-[(2R,3R,4R)-4-hydroxy-3-phenylmethoxy-1-(2,2,2-trifluoroacetyl)pyrrolidin-2-yl]-2,5-dimethyl-1,2-oxazolidine-5-carboxylate
SMILESCCCOC(=O)[C@@]1(C)C[C@H]([C@@H]2[C@@H](OCc3ccccc3)[C@H](O)CN2C(=O)C(F)(F)F)N(C)O1
InChIInChI=1S/C22H29F3N2O6/c1-4-10-31-20(30)21(2)11-15(26(3)33-21)17-18(32-13-14-8-6-5-7-9-14)16(28)12-27(17)19(29)22(23,24)25/h5-9,15-18,28H,4,10-13H2,1-3H3/t15-,16-,17-,18+,21-/m1/s1
InChIKeyGNRLARMHKFGALN-DKLJTFSYSA-N
XLogP2.05
TPSA88.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.48
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze propyl (3R,5R)-3-[(2R,3R,4R)-4-hydroxy-3-phenylmethoxy-1-(2,2,2-trifluoroacetyl)pyrrolidin-2-yl]-2,5-dimethyl-1,2-oxazolidine-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of propyl (3R,5R)-3-[(2R,3R,4R)-4-hydroxy-3-phenylmethoxy-1-(2,2,2-trifluoroacetyl)pyrrolidin-2-yl]-2,5-dimethyl-1,2-oxazolidine-5-carboxylate?
The IUPAC name of propyl (3R,5R)-3-[(2R,3R,4R)-4-hydroxy-3-phenylmethoxy-1-(2,2,2-trifluoroacetyl)pyrrolidin-2-yl]-2,5-dimethyl-1,2-oxazolidine-5-carboxylate (CID 101489798) is propyl (3R,5R)-3-[(2R,3R,4R)-4-hydroxy-3-phenylmethoxy-1-(2,2,2-trifluoroacetyl)pyrrolidin-2-yl]-2,5-dimethyl-1,2-oxazolidine-5-carboxylate.
What is the SMILES notation for propyl (3R,5R)-3-[(2R,3R,4R)-4-hydroxy-3-phenylmethoxy-1-(2,2,2-trifluoroacetyl)pyrrolidin-2-yl]-2,5-dimethyl-1,2-oxazolidine-5-carboxylate?
The canonical SMILES for propyl (3R,5R)-3-[(2R,3R,4R)-4-hydroxy-3-phenylmethoxy-1-(2,2,2-trifluoroacetyl)pyrrolidin-2-yl]-2,5-dimethyl-1,2-oxazolidine-5-carboxylate is CCCOC(=O)[C@@]1(C)C[C@H]([C@@H]2[C@@H](OCc3ccccc3)[C@H](O)CN2C(=O)C(F)(F)F)N(C)O1.
What is the InChIKey of propyl (3R,5R)-3-[(2R,3R,4R)-4-hydroxy-3-phenylmethoxy-1-(2,2,2-trifluoroacetyl)pyrrolidin-2-yl]-2,5-dimethyl-1,2-oxazolidine-5-carboxylate?
The InChIKey is GNRLARMHKFGALN-DKLJTFSYSA-N. The full InChI is InChI=1S/C22H29F3N2O6/c1-4-10-31-20(30)21(2)11-15(26(3)33-21)17-18(32-13-14-8-6-5-7-9-14)16(28)12-27(17)19(29)22(23,24)25/h5-9,15-18,28H,4,10-13H2,1-3H3/t15-,16-,17-,18+,21-/m1/s1.
What are the key properties of propyl (3R,5R)-3-[(2R,3R,4R)-4-hydroxy-3-phenylmethoxy-1-(2,2,2-trifluoroacetyl)pyrrolidin-2-yl]-2,5-dimethyl-1,2-oxazolidine-5-carboxylate?
propyl (3R,5R)-3-[(2R,3R,4R)-4-hydroxy-3-phenylmethoxy-1-(2,2,2-trifluoroacetyl)pyrrolidin-2-yl]-2,5-dimethyl-1,2-oxazolidine-5-carboxylate has a molecular weight of 474.48 g/mol, XLogP of 2.05, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propyl (3R,5R)-3-[(2R,3R,4R)-4-hydroxy-3-phenylmethoxy-1-(2,2,2-trifluoroacetyl)pyrrolidin-2-yl]-2,5-dimethyl-1,2-oxazolidine-5-carboxylate is sourced from PubChem (CID 101489798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).