tert-butyl 3-(4,4,4-trifluoro-1-hydroxybutyl)pyrrolidine-1-carboxylate

C13H22F3NO3 — CID 107092938

IUPACtert-butyl 3-(4,4,4-trifluoro-1-hydroxybutyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C(O)CCC(F)(F)F)C1
InChIInChI=1S/C13H22F3NO3/c1-12(2,3)20-11(19)17-7-5-9(8-17)10(18)4-6-13(14,15)16/h9-10,18H,4-8H2,1-3H3
InChIKeyWWALSUOWTNOXSU-UHFFFAOYSA-N
MW297.32 g/mol
LogP2.95
Rot. Bonds3

About tert-butyl 3-(4,4,4-trifluoro-1-hydroxybutyl)pyrrolidine-1-carboxylate

tert-butyl 3-(4,4,4-trifluoro-1-hydroxybutyl)pyrrolidine-1-carboxylate (PubChem CID 107092938) has the molecular formula C13H22F3NO3 and a molecular weight of 297.32 g/mol. Its IUPAC name is tert-butyl 3-(4,4,4-trifluoro-1-hydroxybutyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(4,4,4-trifluoro-1-hydroxybutyl)pyrrolidine-1-carboxylate
PubChem CID107092938
Molecular FormulaC13H22F3NO3
Molecular Weight297.32 g/mol
Exact Mass297.16
IUPAC Nametert-butyl 3-(4,4,4-trifluoro-1-hydroxybutyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C(O)CCC(F)(F)F)C1
InChIInChI=1S/C13H22F3NO3/c1-12(2,3)20-11(19)17-7-5-9(8-17)10(18)4-6-13(14,15)16/h9-10,18H,4-8H2,1-3H3
InChIKeyWWALSUOWTNOXSU-UHFFFAOYSA-N
XLogP2.95
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.32
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Tert-butyl 3-(2,2,2-trifluoro-1-hydroxyethyl)pyrrolidine-1-carboxylate
CID 49760530
rac-tert-butyl (3R,4R)-3-fluoro-4-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 97289458
Tert-butyl 3-(hydroxymethyl)-4-(trifluoromethyl)pyrrolidine-1-carboxylate
CID 53404019
Tert-butyl 3,3-difluoro-4-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 57368644
3-[(4,4-Difluorocyclohexyl)hydroxymethyl]pyrrolidine-1-carboxylic Acid t-Butyl Ester
CID 58104610
tert-butyl (2S,4S)-2-fluoro-4-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 66591755
tert-butyl (3S)-3-(2-fluoro-1-hydroxyethyl)pyrrolidine-1-carboxylate
CID 66821607
(R)-3-[(S)-(4,4-Difluorocyclohexyl)hydroxymethyl]pyrrolidine-1-carboxylic acid t-butyl ester
CID 66892198
tert-butyl (3R)-3-[(4,4-difluorocyclohexyl)-hydroxymethyl]pyrrolidine-1-carboxylate
CID 66892199
tert-butyl 3-[(S)-(4,4-difluorocyclohexyl)-hydroxymethyl]pyrrolidine-1-carboxylate
CID 66892200
Tert-butyl 3-(2-fluoro-1-hydroxyethyl)pyrrolidine-1-carboxylate
CID 68777158
tert-butyl (2S)-2-(1,1,1-trifluoro-3-hydroxypropan-2-yl)pyrrolidine-1-carboxylate
CID 70646866

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(4,4,4-trifluoro-1-hydroxybutyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(4,4,4-trifluoro-1-hydroxybutyl)pyrrolidine-1-carboxylate (CID 107092938) is tert-butyl 3-(4,4,4-trifluoro-1-hydroxybutyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(4,4,4-trifluoro-1-hydroxybutyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(4,4,4-trifluoro-1-hydroxybutyl)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(C(O)CCC(F)(F)F)C1.
What is the InChIKey of tert-butyl 3-(4,4,4-trifluoro-1-hydroxybutyl)pyrrolidine-1-carboxylate?
The InChIKey is WWALSUOWTNOXSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22F3NO3/c1-12(2,3)20-11(19)17-7-5-9(8-17)10(18)4-6-13(14,15)16/h9-10,18H,4-8H2,1-3H3.
What are the key properties of tert-butyl 3-(4,4,4-trifluoro-1-hydroxybutyl)pyrrolidine-1-carboxylate?
tert-butyl 3-(4,4,4-trifluoro-1-hydroxybutyl)pyrrolidine-1-carboxylate has a molecular weight of 297.32 g/mol, XLogP of 2.95, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(4,4,4-trifluoro-1-hydroxybutyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 107092938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).