benzyl 2-hydroxy-2-(trifluoromethyl)pyrrolidine-1-carboxylate

C13H14F3NO3 — CID 141321626

IUPACbenzyl 2-hydroxy-2-(trifluoromethyl)pyrrolidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCCC1(O)C(F)(F)F
InChIInChI=1S/C13H14F3NO3/c14-13(15,16)12(19)7-4-8-17(12)11(18)20-9-10-5-2-1-3-6-10/h1-3,5-6,19H,4,7-9H2
InChIKeyPHTRFZRZFLPTID-UHFFFAOYSA-N
MW289.25 g/mol
LogP2.67
Rot. Bonds2

About benzyl 2-hydroxy-2-(trifluoromethyl)pyrrolidine-1-carboxylate

benzyl 2-hydroxy-2-(trifluoromethyl)pyrrolidine-1-carboxylate (PubChem CID 141321626) has the molecular formula C13H14F3NO3 and a molecular weight of 289.25 g/mol. Its IUPAC name is benzyl 2-hydroxy-2-(trifluoromethyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 2-hydroxy-2-(trifluoromethyl)pyrrolidine-1-carboxylate
PubChem CID141321626
Molecular FormulaC13H14F3NO3
Molecular Weight289.25 g/mol
Exact Mass289.09
IUPAC Namebenzyl 2-hydroxy-2-(trifluoromethyl)pyrrolidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCCC1(O)C(F)(F)F
InChIInChI=1S/C13H14F3NO3/c14-13(15,16)12(19)7-4-8-17(12)11(18)20-9-10-5-2-1-3-6-10/h1-3,5-6,19H,4,7-9H2
InChIKeyPHTRFZRZFLPTID-UHFFFAOYSA-N
XLogP2.67
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.25
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze benzyl 2-hydroxy-2-(trifluoromethyl)pyrrolidine-1-carboxylate with MolForge

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

Launch Full Analysis

Related Compounds

dibenzyl 2-hydroxypyrrolidine-1,2-dicarboxylate
CID 22215050
benzyl 2,2-diphenylpyrrolidine-1-carboxylate
CID 166443554
(2R)-2-ethoxy-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid
CID 70104590
benzyl (2S)-2-formyl-2-methylpyrrolidine-1-carboxylate
CID 86625219
1-O-benzyl 2-O-methyl (2S)-2-methylpyrrolidine-1,2-dicarboxylate
CID 86326307
dibenzyl (2S)-2-carbonochloridoylpyrrolidine-1,2-dicarboxylate
CID 151279854
benzyl (2S,3S)-3-hydroxy-2-methyl-3-(trifluoromethyl)pyrrolidine-1-carboxylate
CID 59273049
benzyl 2-acetyl-2-(sulfanylmethyl)pyrrolidine-1-carboxylate
CID 23316670
benzyl 2-propan-2-yl-2,5-diazaspiro[3.4]octane-5-carboxylate
CID 126752953
benzyl (3R,4S)-3-hydroxy-4-(trifluoromethyl)pyrrolidine-1-carboxylate
CID 178195250
1-O-benzyl 2-O-methyl 2-methylpiperidine-1,2-dicarboxylate
CID 25194780
benzyl 4-hydroxy-3-phenylmethoxy-4-(trifluoromethyl)piperidine-1-carboxylate
CID 121378621

Frequently Asked Questions

What is the IUPAC name of benzyl 2-hydroxy-2-(trifluoromethyl)pyrrolidine-1-carboxylate?
The IUPAC name of benzyl 2-hydroxy-2-(trifluoromethyl)pyrrolidine-1-carboxylate (CID 141321626) is benzyl 2-hydroxy-2-(trifluoromethyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl 2-hydroxy-2-(trifluoromethyl)pyrrolidine-1-carboxylate?
The canonical SMILES for benzyl 2-hydroxy-2-(trifluoromethyl)pyrrolidine-1-carboxylate is O=C(OCc1ccccc1)N1CCCC1(O)C(F)(F)F.
What is the InChIKey of benzyl 2-hydroxy-2-(trifluoromethyl)pyrrolidine-1-carboxylate?
The InChIKey is PHTRFZRZFLPTID-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3NO3/c14-13(15,16)12(19)7-4-8-17(12)11(18)20-9-10-5-2-1-3-6-10/h1-3,5-6,19H,4,7-9H2.
What are the key properties of benzyl 2-hydroxy-2-(trifluoromethyl)pyrrolidine-1-carboxylate?
benzyl 2-hydroxy-2-(trifluoromethyl)pyrrolidine-1-carboxylate has a molecular weight of 289.25 g/mol, XLogP of 2.67, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-hydroxy-2-(trifluoromethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 141321626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).