methyl (2R,4R)-4-hydroxy-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylate

C14H16F3NO3 — CID 71204752

IUPACmethyl (2R,4R)-4-hydroxy-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@H]1C[C@@H](O)CN1Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C14H16F3NO3/c1-21-13(20)12-6-11(19)8-18(12)7-9-3-2-4-10(5-9)14(15,16)17/h2-5,11-12,19H,6-8H2,1H3/t11-,12-/m1/s1
InChIKeyYKJBVYKSINAFCM-VXGBXAGGSA-N
MW303.28 g/mol
LogP1.81
Rot. Bonds3

About methyl (2R,4R)-4-hydroxy-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylate

methyl (2R,4R)-4-hydroxy-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylate (PubChem CID 71204752) has the molecular formula C14H16F3NO3 and a molecular weight of 303.28 g/mol. Its IUPAC name is methyl (2R,4R)-4-hydroxy-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R,4R)-4-hydroxy-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylate
PubChem CID71204752
Molecular FormulaC14H16F3NO3
Molecular Weight303.28 g/mol
Exact Mass303.11
IUPAC Namemethyl (2R,4R)-4-hydroxy-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@H]1C[C@@H](O)CN1Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C14H16F3NO3/c1-21-13(20)12-6-11(19)8-18(12)7-9-3-2-4-10(5-9)14(15,16)17/h2-5,11-12,19H,6-8H2,1H3/t11-,12-/m1/s1
InChIKeyYKJBVYKSINAFCM-VXGBXAGGSA-N
XLogP1.81
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.28
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (2R,4R)-4-hydroxy-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2R,4R)-4-hydroxy-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylate (CID 71204752) is methyl (2R,4R)-4-hydroxy-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2R,4R)-4-hydroxy-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2R,4R)-4-hydroxy-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylate is COC(=O)[C@H]1C[C@@H](O)CN1Cc1cccc(C(F)(F)F)c1.
What is the InChIKey of methyl (2R,4R)-4-hydroxy-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylate?
The InChIKey is YKJBVYKSINAFCM-VXGBXAGGSA-N. The full InChI is InChI=1S/C14H16F3NO3/c1-21-13(20)12-6-11(19)8-18(12)7-9-3-2-4-10(5-9)14(15,16)17/h2-5,11-12,19H,6-8H2,1H3/t11-,12-/m1/s1.
What are the key properties of methyl (2R,4R)-4-hydroxy-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylate?
methyl (2R,4R)-4-hydroxy-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylate has a molecular weight of 303.28 g/mol, XLogP of 1.81, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,4R)-4-hydroxy-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 71204752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).