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

C17H22F3NO3 — CID 146750393

IUPACbutyl (2R,4R)-4-hydroxy-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylate
SMILESCCCCOC(=O)[C@H]1C[C@@H](O)CN1Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C17H22F3NO3/c1-2-3-7-24-16(23)15-9-14(22)11-21(15)10-12-5-4-6-13(8-12)17(18,19)20/h4-6,8,14-15,22H,2-3,7,9-11H2,1H3/t14-,15-/m1/s1
InChIKeyRNEQYHPJTOWUTM-HUUCEWRRSA-N
MW345.36 g/mol
LogP2.98
Rot. Bonds6

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

butyl (2R,4R)-4-hydroxy-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylate (PubChem CID 146750393) has the molecular formula C17H22F3NO3 and a molecular weight of 345.36 g/mol. Its IUPAC name is butyl (2R,4R)-4-hydroxy-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namebutyl (2R,4R)-4-hydroxy-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylate
PubChem CID146750393
Molecular FormulaC17H22F3NO3
Molecular Weight345.36 g/mol
Exact Mass345.16
IUPAC Namebutyl (2R,4R)-4-hydroxy-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylate
SMILESCCCCOC(=O)[C@H]1C[C@@H](O)CN1Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C17H22F3NO3/c1-2-3-7-24-16(23)15-9-14(22)11-21(15)10-12-5-4-6-13(8-12)17(18,19)20/h4-6,8,14-15,22H,2-3,7,9-11H2,1H3/t14-,15-/m1/s1
InChIKeyRNEQYHPJTOWUTM-HUUCEWRRSA-N
XLogP2.98
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.36
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of butyl (2R,4R)-4-hydroxy-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylate?
The IUPAC name of butyl (2R,4R)-4-hydroxy-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylate (CID 146750393) is butyl (2R,4R)-4-hydroxy-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for butyl (2R,4R)-4-hydroxy-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylate?
The canonical SMILES for butyl (2R,4R)-4-hydroxy-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylate is CCCCOC(=O)[C@H]1C[C@@H](O)CN1Cc1cccc(C(F)(F)F)c1.
What is the InChIKey of butyl (2R,4R)-4-hydroxy-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylate?
The InChIKey is RNEQYHPJTOWUTM-HUUCEWRRSA-N. The full InChI is InChI=1S/C17H22F3NO3/c1-2-3-7-24-16(23)15-9-14(22)11-21(15)10-12-5-4-6-13(8-12)17(18,19)20/h4-6,8,14-15,22H,2-3,7,9-11H2,1H3/t14-,15-/m1/s1.
What are the key properties of butyl (2R,4R)-4-hydroxy-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylate?
butyl (2R,4R)-4-hydroxy-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylate has a molecular weight of 345.36 g/mol, XLogP of 2.98, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (2R,4R)-4-hydroxy-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 146750393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).