tert-butyl N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamate

C11H19F3N2O2 — CID 167448349

IUPACtert-butyl N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(CC(F)(F)F)C1
InChIInChI=1S/C11H19F3N2O2/c1-10(2,3)18-9(17)15-8-4-5-16(6-8)7-11(12,13)14/h8H,4-7H2,1-3H3,(H,15,17)
InChIKeyDFHGEDUATPPGII-UHFFFAOYSA-N
MW268.28 g/mol
LogP2.15
Rot. Bonds2

About tert-butyl N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamate

tert-butyl N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamate (PubChem CID 167448349) has the molecular formula C11H19F3N2O2 and a molecular weight of 268.28 g/mol. Its IUPAC name is tert-butyl N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamate
PubChem CID167448349
Molecular FormulaC11H19F3N2O2
Molecular Weight268.28 g/mol
Exact Mass268.14
IUPAC Nametert-butyl N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(CC(F)(F)F)C1
InChIInChI=1S/C11H19F3N2O2/c1-10(2,3)18-9(17)15-8-4-5-16(6-8)7-11(12,13)14/h8H,4-7H2,1-3H3,(H,15,17)
InChIKeyDFHGEDUATPPGII-UHFFFAOYSA-N
XLogP2.15
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.28
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl N-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]carbamate
CID 22562166
tert-butyl N-[(3S)-1-(2-hydroxyethyl)pyrrolidin-3-yl]carbamate
CID 66565985
tert-butyl N-[(3R)-1-propylpyrrolidin-3-yl]carbamate
CID 59535746
tert-butyl N-[1-(2-methylpropyl)pyrrolidin-3-yl]carbamate
CID 75993976
ethane;2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]acetic acid
CID 142042736
tert-butyl N-[(3R)-1-(2-hydroxy-2-methylpropyl)piperidin-3-yl]carbamate
CID 171852591
2-methyl-N-[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]propanamide
CID 166529361
tert-butyl (2S,4R)-4-fluoro-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 126642847
tert-butyl N-[(3R)-1-(oxan-4-ylmethyl)pyrrolidin-3-yl]carbamate
CID 53256386
tert-butyl N-[(3S)-1-[(4-fluorophenyl)methyl]pyrrolidin-3-yl]carbamate
CID 21034112
(2R,3R)-2-(hydroxymethyl)-3-methyl-N-[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]pyrrolidine-1-carboxamide
CID 100660589
(2S,3R)-2-(hydroxymethyl)-3-methyl-N-[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]pyrrolidine-1-carboxamide
CID 129434738

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamate (CID 167448349) is tert-butyl N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamate is CC(C)(C)OC(=O)NC1CCN(CC(F)(F)F)C1.
What is the InChIKey of tert-butyl N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamate?
The InChIKey is DFHGEDUATPPGII-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19F3N2O2/c1-10(2,3)18-9(17)15-8-4-5-16(6-8)7-11(12,13)14/h8H,4-7H2,1-3H3,(H,15,17).
What are the key properties of tert-butyl N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamate?
tert-butyl N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamate has a molecular weight of 268.28 g/mol, XLogP of 2.15, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 167448349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).