tert-butyl 3-(hydroxymethyl)-3-(trifluoromethyl)pyrrolidine-1-carboxylate

C11H18F3NO3 — CID 53404017

IUPACtert-butyl 3-(hydroxymethyl)-3-(trifluoromethyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CO)(C(F)(F)F)C1
InChIInChI=1S/C11H18F3NO3/c1-9(2,3)18-8(17)15-5-4-10(6-15,7-16)11(12,13)14/h16H,4-7H2,1-3H3
InChIKeySDHBRGFJKCOGRS-UHFFFAOYSA-N
MW269.26 g/mol
LogP2.17
Rot. Bonds1

About tert-butyl 3-(hydroxymethyl)-3-(trifluoromethyl)pyrrolidine-1-carboxylate

tert-butyl 3-(hydroxymethyl)-3-(trifluoromethyl)pyrrolidine-1-carboxylate (PubChem CID 53404017) has the molecular formula C11H18F3NO3 and a molecular weight of 269.26 g/mol. Its IUPAC name is tert-butyl 3-(hydroxymethyl)-3-(trifluoromethyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(hydroxymethyl)-3-(trifluoromethyl)pyrrolidine-1-carboxylate
PubChem CID53404017
Molecular FormulaC11H18F3NO3
Molecular Weight269.26 g/mol
Exact Mass269.12
IUPAC Nametert-butyl 3-(hydroxymethyl)-3-(trifluoromethyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CO)(C(F)(F)F)C1
InChIInChI=1S/C11H18F3NO3/c1-9(2,3)18-8(17)15-5-4-10(6-15,7-16)11(12,13)14/h16H,4-7H2,1-3H3
InChIKeySDHBRGFJKCOGRS-UHFFFAOYSA-N
XLogP2.17
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.26
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-Butyl (3R)-3-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 1514340
tert-Butyl 3-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 5237175
tert-butyl (3S)-3-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 1514341
rac-tert-butyl (3R,4R)-3-(hydroxymethyl)-4-methylpyrrolidine-1-carboxylate
CID 56604180
1-Boc-3-methylpyrrolidine-3-methanol
CID 59708456
1-Boc-3-fluoro-3-(hydroxymethyl)pyrrolidine
CID 71741549
1,1-Dimethylethyl 2-hydroxy-1-pyrrolidinecarboxylate
CID 13113491
Tert-butyl 3-(2,2,2-trifluoro-1-hydroxyethyl)pyrrolidine-1-carboxylate
CID 49760530
Tert-butyl 3-(aminomethyl)-3-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 82662964
rac-tert-butyl (3R,4R)-3-fluoro-4-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 97289458
tert-butyl (4S)-2-hydroxy-4-methylpyrrolidine-1-carboxylate
CID 134895537
tert-butyl (3S)-3-(hydroxymethyl)-3-(methoxymethyl)pyrrolidine-1-carboxylate
CID 124729344

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(hydroxymethyl)-3-(trifluoromethyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(hydroxymethyl)-3-(trifluoromethyl)pyrrolidine-1-carboxylate (CID 53404017) is tert-butyl 3-(hydroxymethyl)-3-(trifluoromethyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(hydroxymethyl)-3-(trifluoromethyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(hydroxymethyl)-3-(trifluoromethyl)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(CO)(C(F)(F)F)C1.
What is the InChIKey of tert-butyl 3-(hydroxymethyl)-3-(trifluoromethyl)pyrrolidine-1-carboxylate?
The InChIKey is SDHBRGFJKCOGRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18F3NO3/c1-9(2,3)18-8(17)15-5-4-10(6-15,7-16)11(12,13)14/h16H,4-7H2,1-3H3.
What are the key properties of tert-butyl 3-(hydroxymethyl)-3-(trifluoromethyl)pyrrolidine-1-carboxylate?
tert-butyl 3-(hydroxymethyl)-3-(trifluoromethyl)pyrrolidine-1-carboxylate has a molecular weight of 269.26 g/mol, XLogP of 2.17, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(hydroxymethyl)-3-(trifluoromethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 53404017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).