tert-butyl (2R,3S)-4-hydroxy-2-(hydroxymethyl)-3-methyl-4-(trifluoromethyl)pyrrolidine-1-carboxylate

C12H20F3NO4 — CID 140741851

IUPACtert-butyl (2R,3S)-4-hydroxy-2-(hydroxymethyl)-3-methyl-4-(trifluoromethyl)pyrrolidine-1-carboxylate
SMILESC[C@H]1[C@H](CO)N(C(=O)OC(C)(C)C)CC1(O)C(F)(F)F
InChIInChI=1S/C12H20F3NO4/c1-7-8(5-17)16(9(18)20-10(2,3)4)6-11(7,19)12(13,14)15/h7-8,17,19H,5-6H2,1-4H3/t7-,8-,11?/m0/s1
InChIKeyZDVYTPAKJWQUEL-KHSUWTBESA-N
MW299.29 g/mol
LogP1.53
Rot. Bonds1

About tert-butyl (2R,3S)-4-hydroxy-2-(hydroxymethyl)-3-methyl-4-(trifluoromethyl)pyrrolidine-1-carboxylate

tert-butyl (2R,3S)-4-hydroxy-2-(hydroxymethyl)-3-methyl-4-(trifluoromethyl)pyrrolidine-1-carboxylate (PubChem CID 140741851) has the molecular formula C12H20F3NO4 and a molecular weight of 299.29 g/mol. Its IUPAC name is tert-butyl (2R,3S)-4-hydroxy-2-(hydroxymethyl)-3-methyl-4-(trifluoromethyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,3S)-4-hydroxy-2-(hydroxymethyl)-3-methyl-4-(trifluoromethyl)pyrrolidine-1-carboxylate
PubChem CID140741851
Molecular FormulaC12H20F3NO4
Molecular Weight299.29 g/mol
Exact Mass299.13
IUPAC Nametert-butyl (2R,3S)-4-hydroxy-2-(hydroxymethyl)-3-methyl-4-(trifluoromethyl)pyrrolidine-1-carboxylate
SMILESC[C@H]1[C@H](CO)N(C(=O)OC(C)(C)C)CC1(O)C(F)(F)F
InChIInChI=1S/C12H20F3NO4/c1-7-8(5-17)16(9(18)20-10(2,3)4)6-11(7,19)12(13,14)15/h7-8,17,19H,5-6H2,1-4H3/t7-,8-,11?/m0/s1
InChIKeyZDVYTPAKJWQUEL-KHSUWTBESA-N
XLogP1.53
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.29
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

Tert-butyl 4,4-difluoro-2-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 22001352
N-Boc-trans-4-hydroxy-L-prolinol
CID 11275979
tert-Butyl (2S,4S)-4-hydroxy-2-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 10608802
tert-Butyl (2R,4R)-4-hydroxy-2-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 10680283
Tert-butyl 3,3-difluoro-2-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 10705015
tert-Butyl (2R,4S)-4-hydroxy-2-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 12709320
tert-Butyl (2S)-4,4-difluoro-2-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 20648576
(-)-N-Boc-L-4-hydroxyprolinol
CID 22825185
Tert-butyl 4-fluoro-2-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 56973583
tert-butyl (2R,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 58483823
tert-butyl (2S,4R)-4-fluoro-2-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 67092752
tert-butyl (2S,4S)-2-(hydroxymethyl)-4-(methoxymethyl)pyrrolidine-1-carboxylate
CID 146510523

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,3S)-4-hydroxy-2-(hydroxymethyl)-3-methyl-4-(trifluoromethyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2R,3S)-4-hydroxy-2-(hydroxymethyl)-3-methyl-4-(trifluoromethyl)pyrrolidine-1-carboxylate (CID 140741851) is tert-butyl (2R,3S)-4-hydroxy-2-(hydroxymethyl)-3-methyl-4-(trifluoromethyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,3S)-4-hydroxy-2-(hydroxymethyl)-3-methyl-4-(trifluoromethyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,3S)-4-hydroxy-2-(hydroxymethyl)-3-methyl-4-(trifluoromethyl)pyrrolidine-1-carboxylate is C[C@H]1[C@H](CO)N(C(=O)OC(C)(C)C)CC1(O)C(F)(F)F.
What is the InChIKey of tert-butyl (2R,3S)-4-hydroxy-2-(hydroxymethyl)-3-methyl-4-(trifluoromethyl)pyrrolidine-1-carboxylate?
The InChIKey is ZDVYTPAKJWQUEL-KHSUWTBESA-N. The full InChI is InChI=1S/C12H20F3NO4/c1-7-8(5-17)16(9(18)20-10(2,3)4)6-11(7,19)12(13,14)15/h7-8,17,19H,5-6H2,1-4H3/t7-,8-,11?/m0/s1.
What are the key properties of tert-butyl (2R,3S)-4-hydroxy-2-(hydroxymethyl)-3-methyl-4-(trifluoromethyl)pyrrolidine-1-carboxylate?
tert-butyl (2R,3S)-4-hydroxy-2-(hydroxymethyl)-3-methyl-4-(trifluoromethyl)pyrrolidine-1-carboxylate has a molecular weight of 299.29 g/mol, XLogP of 1.53, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,3S)-4-hydroxy-2-(hydroxymethyl)-3-methyl-4-(trifluoromethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 140741851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).