benzyl (2S,3S)-3-hydroxy-2-methyl-3-(trifluoromethyl)pyrrolidine-1-carboxylate

C14H16F3NO3 — CID 59273049

IUPACbenzyl (2S,3S)-3-hydroxy-2-methyl-3-(trifluoromethyl)pyrrolidine-1-carboxylate
SMILESC[C@@H]1N(C(=O)OCc2ccccc2)CC[C@@]1(O)C(F)(F)F
InChIInChI=1S/C14H16F3NO3/c1-10-13(20,14(15,16)17)7-8-18(10)12(19)21-9-11-5-3-2-4-6-11/h2-6,10,20H,7-9H2,1H3/t10-,13-/m0/s1
InChIKeyNCURHPWIYWFEGL-GWCFXTLKSA-N
MW303.28 g/mol
LogP2.71
Rot. Bonds2

About benzyl (2S,3S)-3-hydroxy-2-methyl-3-(trifluoromethyl)pyrrolidine-1-carboxylate

benzyl (2S,3S)-3-hydroxy-2-methyl-3-(trifluoromethyl)pyrrolidine-1-carboxylate (PubChem CID 59273049) has the molecular formula C14H16F3NO3 and a molecular weight of 303.28 g/mol. Its IUPAC name is benzyl (2S,3S)-3-hydroxy-2-methyl-3-(trifluoromethyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2S,3S)-3-hydroxy-2-methyl-3-(trifluoromethyl)pyrrolidine-1-carboxylate
PubChem CID59273049
Molecular FormulaC14H16F3NO3
Molecular Weight303.28 g/mol
Exact Mass303.11
IUPAC Namebenzyl (2S,3S)-3-hydroxy-2-methyl-3-(trifluoromethyl)pyrrolidine-1-carboxylate
SMILESC[C@@H]1N(C(=O)OCc2ccccc2)CC[C@@]1(O)C(F)(F)F
InChIInChI=1S/C14H16F3NO3/c1-10-13(20,14(15,16)17)7-8-18(10)12(19)21-9-11-5-3-2-4-6-11/h2-6,10,20H,7-9H2,1H3/t10-,13-/m0/s1
InChIKeyNCURHPWIYWFEGL-GWCFXTLKSA-N
XLogP2.71
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.28
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

benzyl (2S,3S)-2-ethyl-3-hydroxy-3-methylpyrrolidine-1-carboxylate
CID 59273087
benzyl 4-hydroxy-3-phenylmethoxy-4-(trifluoromethyl)piperidine-1-carboxylate
CID 121378621
benzyl (2R,3S)-3-(difluoromethyl)-2-methyl-3-prop-2-enylpyrrolidine-1-carboxylate
CID 155793169
1-O-benzyl 2-O-methyl (2S,3R)-3-hydroxypyrrolidine-1,2-dicarboxylate
CID 169448826
3-methyl-1-phenylmethoxycarbonylpiperidine-2-carboxylic acid
CID 66624873
benzyl 2-hydroxy-2-(trifluoromethyl)pyrrolidine-1-carboxylate
CID 141321626
benzyl (2S,4R)-4-hydroxy-4-methyl-2-phenylpiperidine-1-carboxylate
CID 174161379
benzyl 4-acetamido-4-methyl-2-(trifluoromethyl)piperidine-1-carboxylate
CID 178143328
benzyl 5-hydroxy-2-methylazepane-1-carboxylate
CID 166141672
benzyl 4,4-difluoro-2-(hydroxymethyl)piperidine-1-carboxylate
CID 130458741
dibenzyl (2S)-3-hydroxypyrrolidine-1,2-dicarboxylate;hydrochloride
CID 18346184
benzyl 3-(aminomethyl)-2-methylazetidine-1-carboxylate
CID 131028084

Frequently Asked Questions

What is the IUPAC name of benzyl (2S,3S)-3-hydroxy-2-methyl-3-(trifluoromethyl)pyrrolidine-1-carboxylate?
The IUPAC name of benzyl (2S,3S)-3-hydroxy-2-methyl-3-(trifluoromethyl)pyrrolidine-1-carboxylate (CID 59273049) is benzyl (2S,3S)-3-hydroxy-2-methyl-3-(trifluoromethyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl (2S,3S)-3-hydroxy-2-methyl-3-(trifluoromethyl)pyrrolidine-1-carboxylate?
The canonical SMILES for benzyl (2S,3S)-3-hydroxy-2-methyl-3-(trifluoromethyl)pyrrolidine-1-carboxylate is C[C@@H]1N(C(=O)OCc2ccccc2)CC[C@@]1(O)C(F)(F)F.
What is the InChIKey of benzyl (2S,3S)-3-hydroxy-2-methyl-3-(trifluoromethyl)pyrrolidine-1-carboxylate?
The InChIKey is NCURHPWIYWFEGL-GWCFXTLKSA-N. The full InChI is InChI=1S/C14H16F3NO3/c1-10-13(20,14(15,16)17)7-8-18(10)12(19)21-9-11-5-3-2-4-6-11/h2-6,10,20H,7-9H2,1H3/t10-,13-/m0/s1.
What are the key properties of benzyl (2S,3S)-3-hydroxy-2-methyl-3-(trifluoromethyl)pyrrolidine-1-carboxylate?
benzyl (2S,3S)-3-hydroxy-2-methyl-3-(trifluoromethyl)pyrrolidine-1-carboxylate has a molecular weight of 303.28 g/mol, XLogP of 2.71, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S,3S)-3-hydroxy-2-methyl-3-(trifluoromethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 59273049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).