methyl (2S)-4-hydroxy-4-(trifluoromethyl)pyrrolidine-2-carboxylate

C7H10F3NO3 — CID 68686544

IUPACmethyl (2S)-4-hydroxy-4-(trifluoromethyl)pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CC(O)(C(F)(F)F)CN1
InChIInChI=1S/C7H10F3NO3/c1-14-5(12)4-2-6(13,3-11-4)7(8,9)10/h4,11,13H,2-3H2,1H3/t4-,6?/m0/s1
InChIKeyZRQGXCNWQSEMBG-VKZKZBKNSA-N
MW213.15 g/mol
LogP-0.19
Rot. Bonds1

About methyl (2S)-4-hydroxy-4-(trifluoromethyl)pyrrolidine-2-carboxylate

methyl (2S)-4-hydroxy-4-(trifluoromethyl)pyrrolidine-2-carboxylate (PubChem CID 68686544) has the molecular formula C7H10F3NO3 and a molecular weight of 213.15 g/mol. Its IUPAC name is methyl (2S)-4-hydroxy-4-(trifluoromethyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-4-hydroxy-4-(trifluoromethyl)pyrrolidine-2-carboxylate
PubChem CID68686544
Molecular FormulaC7H10F3NO3
Molecular Weight213.15 g/mol
Exact Mass213.06
IUPAC Namemethyl (2S)-4-hydroxy-4-(trifluoromethyl)pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CC(O)(C(F)(F)F)CN1
InChIInChI=1S/C7H10F3NO3/c1-14-5(12)4-2-6(13,3-11-4)7(8,9)10/h4,11,13H,2-3H2,1H3/t4-,6?/m0/s1
InChIKeyZRQGXCNWQSEMBG-VKZKZBKNSA-N
XLogP-0.19
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.15
LogP ≤ 5-0.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 5-azaspiro[2.4]heptane-6-carboxylate
CID 77471720
ethyl 2-[4-hydroxy-4-(trifluoromethyl)pyrrolidin-2-yl]acetate
CID 167723790
methyl (8R)-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylate
CID 122607276
methyl (2S)-aziridine-2-carboxylate
CID 10329257
methyl 4,4-dimethylpiperidine-2-carboxylate;hydrochloride
CID 67791330
methyl 5,5-dimethylpyrrolidine-2-carboxylate
CID 75088958
methyl (2S)-1-acetyl-4,4-difluoropyrrolidine-2-carboxylate;methyl (2S)-4,4-difluoropyrrolidine-2-carboxylate
CID 159728416
methyl (6S)-2,2-difluoro-7-azaspiro[3.5]nonane-6-carboxylate
CID 167518203
1-O-tert-butyl 2-O-methyl (2R)-4,4-difluoropyrrolidine-1,2-dicarboxylate;methyl (2R)-4,4-difluoropyrrolidine-2-carboxylate
CID 158689943
methyl (2S,4R)-4-(trifluoromethyl)pyrrolidine-2-carboxylate;hydrochloride
CID 171397509
4-hydroxy-4-(trifluoromethyl)piperidine-2-carboxylic acid;hydrochloride
CID 175913694
methyl (3R,4R)-4-methyl-4-(trifluoromethyl)pyrrolidine-3-carboxylate
CID 96885862

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-4-hydroxy-4-(trifluoromethyl)pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S)-4-hydroxy-4-(trifluoromethyl)pyrrolidine-2-carboxylate (CID 68686544) is methyl (2S)-4-hydroxy-4-(trifluoromethyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S)-4-hydroxy-4-(trifluoromethyl)pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S)-4-hydroxy-4-(trifluoromethyl)pyrrolidine-2-carboxylate is COC(=O)[C@@H]1CC(O)(C(F)(F)F)CN1.
What is the InChIKey of methyl (2S)-4-hydroxy-4-(trifluoromethyl)pyrrolidine-2-carboxylate?
The InChIKey is ZRQGXCNWQSEMBG-VKZKZBKNSA-N. The full InChI is InChI=1S/C7H10F3NO3/c1-14-5(12)4-2-6(13,3-11-4)7(8,9)10/h4,11,13H,2-3H2,1H3/t4-,6?/m0/s1.
What are the key properties of methyl (2S)-4-hydroxy-4-(trifluoromethyl)pyrrolidine-2-carboxylate?
methyl (2S)-4-hydroxy-4-(trifluoromethyl)pyrrolidine-2-carboxylate has a molecular weight of 213.15 g/mol, XLogP of -0.19, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-4-hydroxy-4-(trifluoromethyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 68686544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).